Orbital nodal surfaces: Topological challenges for density functionals

NASA Astrophysics Data System (ADS)

Aschebrock, Thilo; Armiento, Rickard; Kümmel, Stephan

2017-06-01

Nodal surfaces of orbitals, in particular of the highest occupied one, play a special role in Kohn-Sham density-functional theory. The exact Kohn-Sham exchange potential, for example, shows a protruding ridge along such nodal surfaces, leading to the counterintuitive feature of a potential that goes to different asymptotic limits in different directions. We show here that nodal surfaces can heavily affect the potential of semilocal density-functional approximations. For the functional derivatives of the Armiento-Kümmel (AK13) [Phys. Rev. Lett. 111, 036402 (2013), 10.1103/PhysRevLett.111.036402] and Becke88 [Phys. Rev. A 38, 3098 (1988), 10.1103/PhysRevA.38.3098] energy functionals, i.e., the corresponding semilocal exchange potentials, as well as the Becke-Johnson [J. Chem. Phys. 124, 221101 (2006), 10.1063/1.2213970] and van Leeuwen-Baerends (LB94) [Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] model potentials, we explicitly demonstrate exponential divergences in the vicinity of nodal surfaces. We further point out that many other semilocal potentials have similar features. Such divergences pose a challenge for the convergence of numerical solutions of the Kohn-Sham equations. We prove that for exchange functionals of the generalized gradient approximation (GGA) form, enforcing correct asymptotic behavior of the potential or energy density necessarily leads to irregular behavior on or near orbital nodal surfaces. We formulate constraints on the GGA exchange enhancement factor for avoiding such divergences.

Extended linear regime of cavity-QED enhanced optical circular birefringence induced by a charged quantum dot

NASA Astrophysics Data System (ADS)

Hu, C. Y.; Rarity, J. G.

2015-02-01

Giant optical Faraday rotation (GFR) and giant optical circular birefringence (GCB) induced by a single quantum-dot spin in an optical microcavity can be regarded as linear effects in the weak-excitation approximation if the input field lies in the low-power limit [Hu et al., Phys. Rev. B 78, 085307 (2008), 10.1103/PhysRevB.78.085307; Hu et al., Phys. Rev. B 80, 205326 (2009), 10.1103/PhysRevB.80.205326]. In this work, we investigate the transition from the weak-excitation approximation moving into the saturation regime comparing a semiclassical approximation with the numerical results from a quantum optics toolbox [Tan, J. Opt. B 1, 424 (1999), 10.1088/1464-4266/1/4/312]. We find that the GFR and GCB around the cavity resonance in the strong-coupling regime are input field independent at intermediate powers and can be well described by the semiclassical approximation. Those associated with the dressed state resonances in the strong-coupling regime or merging with the cavity resonance in the Purcell regime are sensitive to input field at intermediate powers, and cannot be well described by the semiclassical approximation due to the quantum-dot saturation. As the GFR and GCB around the cavity resonance are relatively immune to the saturation effects, the rapid readout of single-electron spins can be carried out with coherent state and other statistically fluctuating light fields. This also shows that high-speed quantum entangling gates, robust against input power variations, can be built exploiting these linear effects.

Simple heuristic for the viscosity of polydisperse hard spheres

NASA Astrophysics Data System (ADS)

Farr, Robert S.

2014-12-01

We build on the work of Mooney [Colloids Sci. 6, 162 (1951)] to obtain an heuristic analytic approximation to the viscosity of a suspension any size distribution of hard spheres in a Newtonian solvent. The result agrees reasonably well with rheological data on monodispserse and bidisperse hard spheres, and also provides an approximation to the random close packing fraction of polydisperse spheres. The implied packing fraction is less accurate than that obtained by Farr and Groot [J. Chem. Phys. 131(24), 244104 (2009)], but has the advantage of being quick and simple to evaluate.

Exact exchange potential evaluated from occupied Kohn-Sham and Hartree-Fock solutions

NASA Astrophysics Data System (ADS)

Cinal, M.; Holas, A.

2011-06-01

The reported algorithm determines the exact exchange potential vx in an iterative way using energy shifts (ESs) and orbital shifts (OSs) obtained with finite-difference formulas from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to vx and the latter for increments of ES and OS due to subsequent changes of vx. Thus, the need for solution of the differential equations for OSs, used by Kümmel and Perdew [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.90.043004 90, 043004 (2003)], is bypassed. The iterated exchange potential, expressed in terms of ESs and OSs, is improved by modifying ESs at odd iteration steps and OSs at even steps. The modification formulas are related to the optimized-effective-potential equation (satisfied at convergence) written as the condition of vanishing density shift (DS). They are obtained, respectively, by enforcing its satisfaction through corrections to approximate OSs and by determining the optimal ESs that minimize the DS norm. The proposed method, successfully tested for several closed-(sub)shell atoms, from Be to Kr, within the density functional theory exchange-only approximation, proves highly efficient. The calculations using the pseudospectral method for representing orbitals give iterative sequences of approximate exchange potentials (starting with the Krieger-Li-Iafrate approximation) that rapidly approach the exact vx so that, for Ne, Ar, and Zn, the corresponding DS norm becomes less than 10-6 after 13, 13, and 9 iteration steps for a given electron density. In self-consistent density calculations, orbital energies of 10-4 hartree accuracy are obtained for these atoms after, respectively, 9, 12, and 12 density iteration steps, each involving just two steps of vx iteration, while the accuracy limit of 10-6 to 10-7 hartree is reached after 20 density iterations.

Fluid equations with nonlinear wave-particle resonances^

NASA Astrophysics Data System (ADS)

Mattor, Nathan

1997-11-01

We have derived fluid equations that include linear and nonlinear wave-particle resonance effects. This greatly extends previous ``Landau-fluid'' closures, which include linear Landau damping. (G.W. Hammett and F.W. Perkins, Phys. Rev. Lett. 64,) 3019 (1990).^, (Z. Chang and J. D. Callen, Phys. Fluids B 4,) 1167 (1992). The new fluid equations are derived with no approximation regarding nonlinear kinetic interaction, and so additionally include numerous nonlinear kinetic effects. The derivation starts with the electrostatic drift kinetic equation for simplicity, with a Maxwellian distribution function. Fluid closure is accomplished through a simple integration trick applied to the drift kinetic equation, using the property that the nth moment of Maxwellian distribution is related to the nth derivative. The result is a compact closure term appearing in the highest moment equation, a term which involves a plasma dispersion function of the electrostatic field and its derivatives. The new term reduces to the linear closures in appropriate limits, so both approaches retain linear Landau damping. But the nonlinearly closed equations have additional desirable properties. Unlike linear closures, the nonlinear closure retains the time-reversibility of the original kinetic equation. We have shown directly that the nonlinear closure retains at least two nonlinear resonance effects: wave-particle trapping and Compton scattering. Other nonlinear kinetic effects are currently under investigation. The new equations correct two previous discrepancies between kinetic and Landau-fluid predictions, including a propagator discrepancy (N. Mattor, Phys. Fluids B 4,) 3952 (1992). and a numerical discrepancy for the 3-mode shearless bounded slab ITG problem. (S. E. Parker et al.), Phys. Plasmas 1, 1461 (1994). ^* In collaboration with S. E. Parker, Department of Physics, University of Colorado, Boulder. ^ Work performed at LLNL under DoE contract No. W7405-ENG-48.

Singles correlation energy contributions in solids

NASA Astrophysics Data System (ADS)

Klimeš, Jiří; Kaltak, Merzuk; Maggio, Emanuele; Kresse, Georg

2015-09-01

The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being sought and here we explore the relevance of singles contributions for prototypical solid state systems. We set out with a derivation of the random phase approximation using the adiabatic connection and fluctuation dissipation theorem, but contrary to the most commonly used derivation, the density is allowed to vary along the coupling constant integral. This yields results closely paralleling standard perturbation theory. We re-derive the standard singles of Görling-Levy perturbation theory [A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994)], highlight the analogy of our expression to the renormalized singles introduced by Ren and coworkers [Phys. Rev. Lett. 106, 153003 (2011)], and introduce a new approximation for the singles using the density matrix in the random phase approximation. We discuss the physical relevance and importance of singles alongside illustrative examples of simple weakly bonded systems, including rare gas solids (Ne, Ar, Xe), ice, adsorption of water on NaCl, and solid benzene. The effect of singles on covalently and metallically bonded systems is also discussed.

Vibrational effects in x-ray absorption and resonant inelastic x-ray scattering using a semiclassical scheme

NASA Astrophysics Data System (ADS)

Ljungberg, Mathias P.

2017-12-01

A method is presented for describing vibrational effects in x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) using a combination of the classical Franck-Condon (FC) approximation and classical trajectories run on the core-excited state. The formulation of RIXS is an extension of the semiclassical Kramers-Heisenberg formalism of Ljungberg et al. [Phys. Rev. B 82, 245115 (2010), 10.1103/PhysRevB.82.245115] to the resonant case, retaining approximately the same computational cost. To overcome difficulties with connecting the absorption and emission processes in RIXS, the classical FC approximation is used for the absorption, which is seen to work well provided that a zero-point-energy correction is included. In the case of core-excited states with dissociative character, the method is capable of closely reproducing the main features for one-dimensional test systems, compared to the quantum-mechanical formulation. Due to the good accuracy combined with the relatively low computational cost, the method has great potential of being used for complex systems with many degrees of freedom, such as liquids and surface adsorbates.

Continuous time limits of the utterance selection model

NASA Astrophysics Data System (ADS)

Michaud, Jérôme

2017-02-01

In this paper we derive alternative continuous time limits of the utterance selection model (USM) for language change [G. J. Baxter et al., Phys. Rev. E 73, 046118 (2006), 10.1103/PhysRevE.73.046118]. This is motivated by the fact that the Fokker-Planck continuous time limit derived in the original version of the USM is only valid for a small range of parameters. We investigate the consequences of relaxing these constraints on parameters. Using the normal approximation of the multinomial approximation, we derive a continuous time limit of the USM in the form of a weak-noise stochastic differential equation. We argue that this weak noise, not captured by the Kramers-Moyal expansion, cannot be neglected. We then propose a coarse-graining procedure, which takes the form of a stochastic version of the heterogeneous mean field approximation. This approximation groups the behavior of nodes of the same degree, reducing the complexity of the problem. With the help of this approximation, we study in detail two simple families of networks: the regular networks and the star-shaped networks. The analysis reveals and quantifies a finite-size effect of the dynamics. If we increase the size of the network by keeping all the other parameters constant, we transition from a state where conventions emerge to a state where no convention emerges. Furthermore, we show that the degree of a node acts as a time scale. For heterogeneous networks such as star-shaped networks, the time scale difference can become very large, leading to a noisier behavior of highly connected nodes.

Progress towards a loophole-free test of nonlocality

NASA Astrophysics Data System (ADS)

McCusker, Kevin; Christensen, Bradley; Kwiat, Paul; Altepeter, Joseph

2012-02-01

We report on our progress towards a loophole-free test of nonlocality using spontaneous parametric down-conversion (SPDC). While the timing loophole can be easily closed in such a system by moving the detectors far apart [1], closing the detector loophole is significantly more difficult. In the standard Bell entangled states with the maximal violation of the CHSH inequality [2], an overall efficiency of 83% is required. This limit can be lowered to 67% by using non-maximally entangled states (although sensitivity to noise is greatly increased) [3]. We are carefully engineering our source to achieve maximal heralding efficiency, by optimizing both the spatial and spectral filtering, while keeping noise low using high-extinction-ratio polarizing beamsplitters. Combined with high-efficiency detectors, either optimized visible-light photon counters [4] or transition-edge sensors [5], closure of the detection loophole is within reach. [4pt] [1] G. Weihs et al., Phys. Rev. Lett. 81, 5039 (1998).[2] J. F. Clauser et al., Phys. Rev. Lett. 23, 880 (1969).[3] P.H. Eberhard, Phys. Rev. A 47, R747 (1993).[4] S. Takeuchi et al., Appl. Phys. Lett. 74, 1063 (1999).[5] A. E. Lita, A. J. Miller, and S. Nam, Opt. Exp. 16, 3032 (2008).

Distributed approximating functional fit of the H{sub 3} {ital ab initio} potential-energy data of Liu and Siegbahn

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frishman, A.; Hoffman, D.K.; Kouri, D.J.

1997-07-01

We report a distributed approximating functional (DAF) fit of the {ital ab initio} potential-energy data of Liu [J. Chem. Phys. {bold 58}, 1925 (1973)] and Siegbahn and Liu [{ital ibid}. {bold 68}, 2457 (1978)]. The DAF-fit procedure is based on a variational principle, and is systematic and general. Only two adjustable parameters occur in the DAF leading to a fit which is both accurate (to the level inherent in the input data; RMS error of 0.2765 kcal/mol) and smooth ({open_quotes}well-tempered,{close_quotes} in DAF terminology). In addition, the LSTH surface of Truhlar and Horowitz based on this same data [J. Chem. Phys.more » {bold 68}, 2466 (1978)] is itself approximated using only the values of the LSTH surface on the same grid coordinate points as the {ital ab initio} data, and the same DAF parameters. The purpose of this exercise is to demonstrate that the DAF delivers a well-tempered approximation to a known function that closely mimics the true potential-energy surface. As is to be expected, since there is only roundoff error present in the LSTH input data, even more significant figures of fitting accuracy are obtained. The RMS error of the DAF fit, of the LSTH surface at the input points, is 0.0274 kcal/mol, and a smooth fit, accurate to better than 1cm{sup {minus}1}, can be obtained using more than 287 input data points. {copyright} {ital 1997 American Institute of Physics.}« less

Reynolds numbers and the elliptic approximation near the ultimate state of turbulent Rayleigh-Bénard convection

NASA Astrophysics Data System (ADS)

He, Xiaozhou; van Gils, Dennis P. M.; Bodenschatz, Eberhard; Ahlers, Guenter

2015-06-01

We report results of Reynolds-number measurements, based on multi-point temperature measurements and the elliptic approximation (EA) of He and Zhang (2006 Phys. Rev. E 73 055303), Zhao and He (2009 Phys. Rev. E 79 046316) for turbulent Rayleigh-Bénard convection (RBC) over the Rayleigh-number range {10}11≲ {\\text{}}{Ra}≲ 2× {10}14 and for a Prandtl number Pr ≃ 0.8. The sample was a right-circular cylinder with the diameter D and the height L both equal to 112 cm. The Reynolds numbers ReU and ReV were obtained from the mean-flow velocity U and the root-mean-square fluctuation velocity V, respectively. Both were measured approximately at the mid-height of the sample and near (but not too near) the side wall close to a maximum of ReU. A detailed examination, based on several experimental tests, of the applicability of the EA to turbulent RBC in our parameter range is provided. The main contribution to ReU came from a large-scale circulation in the form of a single convection roll with the preferred azimuthal orientation of its down flow nearly coinciding with the location of the measurement probes. First we measured time sequences of ReU(t) and ReV(t) from short (10 s) segments which moved along much longer sequences of many hours. The corresponding probability distributions of ReU(t) and ReV(t) had single peaks and thus did not reveal significant flow reversals. The two averaged Reynolds numbers determined from the entire data sequences were of comparable size. For {\\text{}}{Ra}\\lt {\\text{}}{{Ra}}1*≃ 2× {10}13 both ReU and ReV could be described by a power-law dependence on Ra with an exponent ζ close to 0.44. This exponent is consistent with several other measurements for the classical RBC state at smaller Ra and larger Pr and with the Grossmann-Lohse (GL) prediction for ReU (Grossmann and Lohse 2000 J. Fluid. Mech. 407 27; Grossmann and Lohse 2001 86 3316; Grossmann and Lohse 2002 66 016305) but disagrees with the prediction \\zeta ≃ 0.33 by GL (Grossmann and Lohse 2004 Phys. Fluids 16 4462) for ReV. At {\\text{}}{Ra}={\\text{}}{{Ra}}2*≃ 7× {10}13 the dependence of ReV on Ra changed, and for larger Ra {\\text{}}{{Re}}V˜ {\\text{}}{{Ra}}0.50+/- 0.02, consistent with the prediction for ReU (Grossmann and Lohse 2000 J. Fluid. Mech. 407 27; Grossmann and Lohse Phys. Rev. Lett. 2001 86 3316; Grossmann and Lohse Phys. Rev. E 2002 66 016305; Grossmann and Lohse 2012 Phys. Fluids 24 125103) in the ultimate state of RBC.

Weighted Kolmogorov-Smirnov test: accounting for the tails.

PubMed

Chicheportiche, Rémy; Bouchaud, Jean-Philippe

2012-10-01

Accurate goodness-of-fit tests for the extreme tails of empirical distributions is a very important issue, relevant in many contexts, including geophysics, insurance, and finance. We have derived exact asymptotic results for a generalization of the large-sample Kolmogorov-Smirnov test, well suited to testing these extreme tails. In passing, we have rederived and made more precise the approximate limit solutions found originally in unrelated fields, first in [L. Turban, J. Phys. A 25, 127 (1992)] and later in [P. L. Krapivsky and S. Redner, Am. J. Phys. 64, 546 (1996)].

Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Gross, E. K. U.

2013-11-01

We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density-functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp peaks and step features in the kernel that diverge in the dissociation limit of diatomic systems [Hellgren and Gross, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.022514 85, 022514 (2012)]. To further analyze the discontinuity of the kernel, we here make use of two different approximations to the EXX kernel: the Petersilka Gossmann Gross (PGG) approximation and a common energy denominator approximation (CEDA). It is demonstrated that whereas the PGG approximation neglects the discontinuity, the CEDA includes it explicitly. By studying model molecular systems it is shown that the so-called field-counteracting effect in the density-functional description of molecular chains can be viewed in terms of the discontinuity of the static kernel. The role of the frequency dependence is also investigated, highlighting its importance for long-range charge-transfer excitations as well as inner-shell excitations.

Noniterative accurate algorithm for the exact exchange potential of density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cinal, M.; Holas, A.

2007-10-15

An algorithm for determination of the exchange potential is constructed and tested. It represents a one-step procedure based on the equations derived by Krieger, Li, and Iafrate (KLI) [Phys. Rev. A 46, 5453 (1992)], implemented already as an iterative procedure by Kuemmel and Perdew [Phys. Rev. Lett. 90, 043004 (2003)]. Due to suitable transformation of the KLI equations, we can solve them avoiding iterations. Our algorithm is applied to the closed-shell atoms, from Be up to Kr, within the DFT exchange-only approximation. Using pseudospectral techniques for representing orbitals, we obtain extremely accurate values of total and orbital energies with errorsmore » at least four orders of magnitude smaller than known in the literature.« less

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, Shunsuke A.; Taniguchi, Yasutaka; Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435

2015-12-14

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functionalmore » which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.« less

Ring-polymer instanton theory of electron transfer in the nonadiabatic limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richardson, Jeremy O., E-mail: jeremy.richardson@fau.de

We take the golden-rule instanton method derived in the previous paper [J. O. Richardson, R. Bauer, and M. Thoss, J. Chem. Phys. 143, 134115 (2015)] and reformulate it using a ring-polymer instanton approach. This gives equations which can be used to compute the rates of electron-transfer reactions in the nonadiabatic (golden-rule) limit numerically within a semiclassical approximation. The multidimensional ring-polymer instanton trajectories are obtained efficiently by minimization of the action. In this form, comparison with Wolynes’ quantum instanton method [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is possible and we show that our semiclassical approach is the steepest-descentmore » limit of this method. We discuss advantages and disadvantages of both methods and give examples of where the new approach is more accurate.« less

On the flux of fluctuation energy in a collisional grain flow at a flat, frictional wall

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins, J.T.; Louge, M.Y.

We consider a flow of colliding spheres that interacts with a flat, frictional wall and calculate the flux of fluctuation energy in two limits. In the first limit, all spheres slide upon contact with the wall. Here, we refine the calculations of Jenkins [J. Appl. Mech. {bold 59}, 120 (1992)] and show that a correlation between two orthogonal components of the fluctuation velocity of the point of contact of the grains with the wall provides a substantial correction to the flux originally predicted. In the other limit, the granular material is agitated but the mean velocity of the contact pointsmore » with respect to the wall is zero and Jenkins{close_quote} earlier calculation is improved by distinguishing between those contacts that slide in a collision and those that stick. The new expressions for the flux agree well with the computer simulations of Louge [Phys. Fluids {bold 6}, 2253 (1994)]. Finally, we extend the expression for zero mean sliding to incorporate small sliding and obtain an approximate expression for the flux between the two limits. {copyright} {ital 1997 American Institute of Physics.}« less

Feedback control of an interacting Bose-Einstein condensate using phase-contrast imaging

NASA Astrophysics Data System (ADS)

Szigeti, S. S.; Hush, M. R.; Carvalho, A. R. R.; Hope, J. J.

2010-10-01

The linewidth of an atom laser is limited by density fluctuations in the Bose-Einstein condensate (BEC) from which the atom laser beam is outcoupled. In this paper we show that a stable spatial mode for an interacting BEC can be generated using a realistic control scheme that includes the effects of the measurement backaction. This model extends the feedback theory, based on a phase-contrast imaging setup, presented by Szigeti, Hush, Carvalho, and Hope [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.80.013614 80, 013614 (2009)]. In particular, it is applicable to a BEC with large interatomic interactions and solves the problem of inadequacy of the mean-field (coherent state) approximation by utilizing a fixed number state approximation. Our numerical analysis shows the control to be more effective for a condensate with a large nonlinearity.

High-beta analytic equilibria in circular, elliptical, and D-shaped large aspect ratio axisymmetric configurations with poloidal and toroidal flows

NASA Astrophysics Data System (ADS)

López, O. E.; Guazzotto, L.

2017-03-01

The Grad-Shafranov-Bernoulli system of equations is a single fluid magnetohydrodynamical description of axisymmetric equilibria with mass flows. Using a variational perturbative approach [E. Hameiri, Phys. Plasmas 20, 024504 (2013)], analytic approximations for high-beta equilibria in circular, elliptical, and D-shaped cross sections in the high aspect ratio approximation are found, which include finite toroidal and poloidal flows. Assuming a polynomial dependence of the free functions on the poloidal flux, the equilibrium problem is reduced to an inhomogeneous Helmholtz partial differential equation (PDE) subject to homogeneous Dirichlet conditions. An application of the Green's function method leads to a closed form for the circular solution and to a series solution in terms of Mathieu functions for the elliptical case, which is valid for arbitrary elongations. To extend the elliptical solution to a D-shaped domain, a boundary perturbation in terms of the triangularity is used. A comparison with the code FLOW [L. Guazzotto et al., Phys. Plasmas 11(2), 604-614 (2004)] is presented for relevant scenarios.

Weighted Kolmogorov-Smirnov test: Accounting for the tails

NASA Astrophysics Data System (ADS)

Chicheportiche, Rémy; Bouchaud, Jean-Philippe

2012-10-01

Accurate goodness-of-fit tests for the extreme tails of empirical distributions is a very important issue, relevant in many contexts, including geophysics, insurance, and finance. We have derived exact asymptotic results for a generalization of the large-sample Kolmogorov-Smirnov test, well suited to testing these extreme tails. In passing, we have rederived and made more precise the approximate limit solutions found originally in unrelated fields, first in [L. Turban, J. Phys. A1361-644710.1088/0305-4470/25/3/008 25, 127 (1992)] and later in [P. L. Krapivsky and S. Redner, Am. J. Phys.AJPIAS0002-950510.1119/1.18152 64, 546 (1996)].

Strong-potential Born calculations for 1s-1s electron capture from atoms by protons

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGuire, J.H.; Kletke, R.E.; Sil, N.C.

1985-08-01

The strong-potential Born (SPB) approximation is examined by comparing various SPB calculations of high-velocity 1s-1s electron capture cross sections with one another and with experimental data. Above about 1 MeV, calculations using the SPB method of McGuire and Sil (SPMS) (Phys. Rev. A 28, 3679 (1983)) are in good agreement with total-cross-section observations for protons on H, He, C, Ne, and Ar as expected. For p+H and p+He, the SPB full-peaking (SPB-FP) approximation of Macek and Alston (Phys. Rev. A 26, 250 (1982)) and the SPB transverse-peaking (SPB-TP) approximation of Alston (Phys. Rev. A 27, 2342 (1982)) differ from ourmore » SPMS total cross sections by typically a factor of 2, as expected from general validity criteria. However, the differential cross sections at very forward angles (well within the Thomas angle) are the same in SPMS, SPB-FP, and SPB-TP methods in all cases. Below 1 MeV, cross sections obtained with use of various SPB methods differ considerably from one another, placing a limit of validity for these SPB calculations. We also suggest that in the gap between those energies where continuum intermediate states simply dominate, and above those energies where bound intermediate states simply dominate, detailed conceptual understanding of electron capture is incomplete.« less

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

Scaling analyses of the spectral dimension in 3-dimensional causal dynamical triangulations

NASA Astrophysics Data System (ADS)

Cooperman, Joshua H.

2018-05-01

The spectral dimension measures the dimensionality of a space as witnessed by a diffusing random walker. Within the causal dynamical triangulations approach to the quantization of gravity (Ambjørn et al 2000 Phys. Rev. Lett. 85 347, 2001 Nucl. Phys. B 610 347, 1998 Nucl. Phys. B 536 407), the spectral dimension exhibits novel scale-dependent dynamics: reducing towards a value near 2 on sufficiently small scales, matching closely the topological dimension on intermediate scales, and decaying in the presence of positive curvature on sufficiently large scales (Ambjørn et al 2005 Phys. Rev. Lett. 95 171301, Ambjørn et al 2005 Phys. Rev. D 72 064014, Benedetti and Henson 2009 Phys. Rev. D 80 124036, Cooperman 2014 Phys. Rev. D 90 124053, Cooperman et al 2017 Class. Quantum Grav. 34 115008, Coumbe and Jurkiewicz 2015 J. High Energy Phys. JHEP03(2015)151, Kommu 2012 Class. Quantum Grav. 29 105003). I report the first comprehensive scaling analysis of the small-to-intermediate scale spectral dimension for the test case of the causal dynamical triangulations of 3-dimensional Einstein gravity. I find that the spectral dimension scales trivially with the diffusion constant. I find that the spectral dimension is completely finite in the infinite volume limit, and I argue that its maximal value is exactly consistent with the topological dimension of 3 in this limit. I find that the spectral dimension reduces further towards a value near 2 as this case’s bare coupling approaches its phase transition, and I present evidence against the conjecture that the bare coupling simply sets the overall scale of the quantum geometry (Ambjørn et al 2001 Phys. Rev. D 64 044011). On the basis of these findings, I advance a tentative physical explanation for the dynamical reduction of the spectral dimension observed within causal dynamical triangulations: branched polymeric quantum geometry on sufficiently small scales. My analyses should facilitate attempts to employ the spectral dimension as a physical observable with which to delineate renormalization group trajectories in the hope of taking a continuum limit of causal dynamical triangulations at a nontrivial ultraviolet fixed point (Ambjørn et al 2016 Phys. Rev. D 93 104032, 2014 Class. Quantum Grav. 31 165003, Cooperman 2016 Gen. Relativ. Gravit. 48 1, Cooperman 2016 arXiv:1604.01798, Coumbe and Jurkiewicz 2015 J. High Energy Phys. JHEP03(2015)151).

Bell-Plesset effects in Rayleigh-Taylor instability of finite-thickness spherical and cylindrical shells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velikovich, A. L.; Schmit, P. F.

Bell-Plesset (BP) effects account for the influence of global convergence or divergence of the fluid flow on the evolution of the interfacial perturbations embedded in the flow. The development of the Rayleigh-Taylor instability in radiation-driven spherical capsules and magnetically-driven cylindrical liners necessarily includes a significant contribution from BP effects due to the time dependence of the radius, velocity, and acceleration of the unstable surfaces or interfaces. An analytical model is presented that, for an ideal incompressible fluid and small perturbation amplitudes, exactly evaluates the BP effects in finite-thickness shells through acceleration and deceleration phases. The time-dependent dispersion equations determining themore » “instantaneous growth rate” are derived. It is demonstrated that by integrating this approximate growth rate over time, one can accurately evaluate the number of perturbation e-foldings during the inward acceleration phase of the implosion. In the limit of small shell thickness, exact thin-shell perturbation equations and approximate thin-shell dispersion equations are obtained, generalizing the earlier results [E. G. Harris, Phys. Fluids 5, 1057 (1962); E. Ott, Phys. Rev. Lett. 29, 1429 (1972); A. B. Bud'ko et al., Phys. Fluids B 2, 1159 (1990)].« less

Bell-Plesset effects in Rayleigh-Taylor instability of finite-thickness spherical and cylindrical shells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velikovich, A. L.; Schmit, P. F.

Bell-Plesset (BP) effects account for the influence of global convergence or divergence of the fluid flow on the evolution of the interfacial perturbations embedded in the flow. The development of the Rayleigh-Taylor instability in radiation-driven spherical capsules and magnetically-driven cylindrical liners necessarily includes a significant contribution from BP effects due to the time dependence of the radius, velocity, and acceleration of the unstable surfaces or interfaces. An analytical model is presented that, for an ideal incompressible fluid and small perturbation amplitudes, exactly evaluates the BP effects in finite-thickness shells through acceleration and deceleration phases. The time-dependent dispersion equations determining themore » “instantaneous growth rate” are derived. It is demonstrated that by integrating this approximate growth rate over time, one can accurately evaluate the number of perturbation e-foldings during the inward acceleration phase of the implosion. As a result, in the limit of small shell thickness, exact thin-shell perturbationequations and approximate thin-shell dispersion equations are obtained, generalizing the earlier results [E. G. Harris, Phys. Fluids 5, 1057 (1962); E. Ott, Phys. Rev. Lett. 29, 1429 (1972); A. B. Bud'ko et al., Phys. Fluids B 2, 1159 (1990)].« less

Bell-Plesset effects in Rayleigh-Taylor instability of finite-thickness spherical and cylindrical shells

DOE PAGES

Velikovich, A. L.; Schmit, P. F.

2015-12-28

Bell-Plesset (BP) effects account for the influence of global convergence or divergence of the fluid flow on the evolution of the interfacial perturbations embedded in the flow. The development of the Rayleigh-Taylor instability in radiation-driven spherical capsules and magnetically-driven cylindrical liners necessarily includes a significant contribution from BP effects due to the time dependence of the radius, velocity, and acceleration of the unstable surfaces or interfaces. An analytical model is presented that, for an ideal incompressible fluid and small perturbation amplitudes, exactly evaluates the BP effects in finite-thickness shells through acceleration and deceleration phases. The time-dependent dispersion equations determining themore » “instantaneous growth rate” are derived. It is demonstrated that by integrating this approximate growth rate over time, one can accurately evaluate the number of perturbation e-foldings during the inward acceleration phase of the implosion. As a result, in the limit of small shell thickness, exact thin-shell perturbationequations and approximate thin-shell dispersion equations are obtained, generalizing the earlier results [E. G. Harris, Phys. Fluids 5, 1057 (1962); E. Ott, Phys. Rev. Lett. 29, 1429 (1972); A. B. Bud'ko et al., Phys. Fluids B 2, 1159 (1990)].« less

Bell-Plesset effects in Rayleigh-Taylor instability of finite-thickness spherical and cylindrical shells

NASA Astrophysics Data System (ADS)

Velikovich, A. L.; Schmit, P. F.

2015-12-01

Bell-Plesset (BP) effects account for the influence of global convergence or divergence of the fluid flow on the evolution of the interfacial perturbations embedded in the flow. The development of the Rayleigh-Taylor instability in radiation-driven spherical capsules and magnetically-driven cylindrical liners necessarily includes a significant contribution from BP effects due to the time dependence of the radius, velocity, and acceleration of the unstable surfaces or interfaces. An analytical model is presented that, for an ideal incompressible fluid and small perturbation amplitudes, exactly evaluates the BP effects in finite-thickness shells through acceleration and deceleration phases. The time-dependent dispersion equations determining the "instantaneous growth rate" are derived. It is demonstrated that by integrating this approximate growth rate over time, one can accurately evaluate the number of perturbation e-foldings during the inward acceleration phase of the implosion. In the limit of small shell thickness, exact thin-shell perturbation equations and approximate thin-shell dispersion equations are obtained, generalizing the earlier results [E. G. Harris, Phys. Fluids 5, 1057 (1962); E. Ott, Phys. Rev. Lett. 29, 1429 (1972); A. B. Bud'ko et al., Phys. Fluids B 2, 1159 (1990)].

Fermi edge singularity in a tunnel junction

NASA Astrophysics Data System (ADS)

Zhang, Jin; Sherkunov, Yury; D'Ambrumenil, Nicholas; Muzykantskii, Boris

2010-03-01

We present results on the non-equilibrium Fermi edge singularity (FES) problem in tunnel junctions. The FES, which is present in a Fermi gas subject to any sudden change of potential, manifests itself in the final state many body interaction between the electrons in the leads [1]. We establish a connection between the FES problem in a tunnel junction and the Full Counting Statistics (FCS) for the device [2]. We find that the exact profile of the changing potential (or the profile for the barrier opening and closing in the tunnel junction case) strongly affects the overlap between the initial and final state of the Fermi gas. We factorize the contribution to the FES into two approximately independent terms: one is connected with the short time opening process while the other is concerned with the long time asymptotic effect, namely the Anderson orthogonality catastrophe. We consider applications to a localized level coupled through a tunnel barrier to a 1D lead driven out of equilibrium [3]. References: [1] G. Mahan, Phys. Rev. 163, 1612 (1967); P. Nozieres and C. T. De Dominicis, Phys. Rev. 178, 1079 (1969); P. Anderson, Phys. Rev. Lett. 18, 1049 (1967) [2] J. Zhang, Y. Sherkunov, N. d'Ambrumenil, and B. Muzykantskii, ArXiv:0909.3427 [3] D. Abanin and L. Levitov, Phys. Rev. Lett. 94, 186803 (2005)

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

Nonlocal rheological properties of granular flows near a jamming limit.

PubMed

Aranson, Igor S; Tsimring, Lev S; Malloggi, Florent; Clément, Eric

2008-09-01

We study the rheology of sheared granular flows close to a jamming transition. We use the approach of partially fluidized theory (PFT) with a full set of equations extending the thin layer approximation derived previously for the description of the granular avalanches phenomenology. This theory provides a picture compatible with a local rheology at large shear rates [G. D. R. Midi, Eur. Phys. J. E 14, 341 (2004)] and it works in the vicinity of the jamming transition, where a description in terms of a simple local rheology comes short. We investigate two situations displaying important deviations from local rheology. The first one is based on a set of numerical simulations of sheared soft two-dimensional circular grains. The next case describes previous experimental results obtained on avalanches of sandy material flowing down an incline. Both cases display, close to jamming, significant deviations from the now standard Pouliquen's flow rule [O. Pouliquen, Phys. Fluids 11, 542 (1999); 11, 1956 (1999)]. This discrepancy is the hallmark of a strongly nonlocal rheology and in both cases, we relate the empirical results and the outcomes of PFT. The numerical simulations show a characteristic constitutive structure for the fluid part of the stress involving the confining pressure and the material stiffness that appear in the form of an additional dimensionless parameter. This constitutive relation is then used to describe the case of sandy flows. We show a quantitative agreement as far as the effective flow rules are concerned. A fundamental feature is identified in PFT as the existence of a jammed layer developing in the vicinity of the flow arrest that corroborates the experimental findings. Finally, we study the case of solitary erosive granular avalanches and relate the outcome with the PFT analysis.

Non-local rheological properties of granular flows near a jamming limit.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aranson, I. S.; Tsimring, L. S.; Malloggi, F.

2008-01-01

We study the rheology of sheared granular flows close to a jamming transition. We use the approach of partially fluidized theory (PFT) with a full set of equations extending the thin layer approximation derived previously for the description of the granular avalanches phenomenology. This theory provides a picture compatible with a local rheology at large shear rates [G. D. R. Midi, Eur. Phys. J. E 14, 341 (2004)] and it works in the vicinity of the jamming transition, where a description in terms of a simple local rheology comes short. We investigate two situations displaying important deviations from local rheology.more » The first one is based on a set of numerical simulations of sheared soft two-dimensional circular grains. The next case describes previous experimental results obtained on avalanches of sandy material flowing down an incline. Both cases display, close to jamming, significant deviations from the now standard Pouliquen's flow rule [O. Pouliquen, Phys. Fluids 11, 542 (1999); 11, 1956 (1999)]. This discrepancy is the hallmark of a strongly nonlocal rheology and in both cases, we relate the empirical results and the outcomes of PFT. The numerical simulations show a characteristic constitutive structure for the fluid part of the stress involving the confining pressure and the material stiffness that appear in the form of an additional dimensionless parameter. This constitutive relation is then used to describe the case of sandy flows. We show a quantitative agreement as far as the effective flow rules are concerned. A fundamental feature is identified in PFT as the existence of a jammed layer developing in the vicinity of the flow arrest that corroborates the experimental findings. Finally, we study the case of solitary erosive granular avalanches and relate the outcome with the PFT analysis.« less

Toroidal gyrofluid equations for simulations of tokamak turbulence

NASA Astrophysics Data System (ADS)

Beer, M. A.; Hammett, G. W.

1996-11-01

A set of nonlinear gyrofluid equations for simulations of tokamak turbulence are derived by taking moments of the nonlinear toroidal gyrokinetic equation. The moment hierarchy is closed with approximations that model the kinetic effects of parallel Landau damping, toroidal drift resonances, and finite Larmor radius effects. These equations generalize the work of Dorland and Hammett [Phys. Fluids B 5, 812 (1993)] to toroidal geometry by including essential toroidal effects. The closures for phase mixing from toroidal ∇B and curvature drifts take the basic form presented in Waltz et al. [Phys. Fluids B 4, 3138 (1992)], but here a more rigorous procedure is used, including an extension to higher moments, which provides significantly improved accuracy. In addition, trapped ion effects and collisions are incorporated. This reduced set of nonlinear equations accurately models most of the physics considered important for ion dynamics in core tokamak turbulence, and is simple enough to be used in high resolution direct numerical simulations.

Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives.

PubMed

Phillips, Jordan J; Peralta, Juan E

2011-11-14

We introduce a method for evaluating magnetic exchange couplings based on the constrained density functional theory (C-DFT) approach of Rudra, Wu, and Van Voorhis [J. Chem. Phys. 124, 024103 (2006)]. Our method shares the same physical principles as C-DFT but makes use of the fact that the electronic energy changes quadratically and bilinearly with respect to the constraints in the range of interest. This allows us to use coupled perturbed Kohn-Sham spin density functional theory to determine approximately the corrections to the energy of the different spin configurations and construct a priori the relevant energy-landscapes obtained by constrained spin density functional theory. We assess this methodology in a set of binuclear transition-metal complexes and show that it reproduces very closely the results of C-DFT. This demonstrates a proof-of-concept for this method as a potential tool for studying a number of other molecular phenomena. Additionally, routes to improving upon the limitations of this method are discussed. © 2011 American Institute of Physics

Quantum noise spectra for periodically driven cavity optomechanics

NASA Astrophysics Data System (ADS)

Aranas, E. B.; Akram, M. Javed; Malz, Daniel; Monteiro, T. S.

2017-12-01

A growing number of experimental setups in cavity optomechanics exploit periodically driven fields. However, such setups are not amenable to analysis by using simple, yet powerful, closed-form expressions of linearized optomechanics, which have provided so much of our present understanding of experimental optomechanics. In the present paper, we formulate a method to calculate quantum noise spectra in modulated optomechanical systems, which we analyze, compare, and discuss with two other recently proposed solutions: we term these (i) frequency-shifted operators, (ii) Floquet [Phys. Rev. A 94, 023803 (2016), 10.1103/PhysRevA.94.023803], and (iii) iterative analysis [New J. Phys. 18, 113021 (2016), 10.1088/1367-2630/18/11/113021]. We prove that (i) and (ii) yield equivalent noise spectra and find that (iii) is an analytical approximation to (i) for weak modulations. We calculate the noise spectra of a doubly modulated system describing experiments of levitated particles in hybrid electro-optical traps. We show excellent agreement with Langevin stochastic simulations in the thermal regime and predict squeezing in the quantum regime. Finally, we reveal how otherwise-inaccessible spectral components of a modulated system can be measured in heterodyne detection through an appropriate choice of modulation frequencies.

Stationary waves on nonlinear quantum graphs. II. Application of canonical perturbation theory in basic graph structures.

PubMed

Gnutzmann, Sven; Waltner, Daniel

2016-12-01

We consider exact and asymptotic solutions of the stationary cubic nonlinear Schrödinger equation on metric graphs. We focus on some basic example graphs. The asymptotic solutions are obtained using the canonical perturbation formalism developed in our earlier paper [S. Gnutzmann and D. Waltner, Phys. Rev. E 93, 032204 (2016)2470-004510.1103/PhysRevE.93.032204]. For closed example graphs (interval, ring, star graph, tadpole graph), we calculate spectral curves and show how the description of spectra reduces to known characteristic functions of linear quantum graphs in the low-intensity limit. Analogously for open examples, we show how nonlinear scattering of stationary waves arises and how it reduces to known linear scattering amplitudes at low intensities. In the short-wavelength asymptotics we discuss how genuine nonlinear effects may be described using the leading order of canonical perturbation theory: bifurcation of spectral curves (and the corresponding solutions) in closed graphs and multistability in open graphs.

Reversible Heating in Electric Double Layer Capacitors

NASA Astrophysics Data System (ADS)

Janssen, Mathijs; van Roij, René

2017-03-01

A detailed comparison is made between different viewpoints on reversible heating in electric double layer capacitors. We show in the limit of slow charging that a combined Poisson-Nernst-Planck and heat equation, first studied by d'Entremont and Pilon [J. Power Sources 246, 887 (2014), 10.1016/j.jpowsour.2013.08.024], recovers the temperature changes as predicted by the thermodynamic identity of Janssen et al. [Phys. Rev. Lett. 113, 268501 (2014), 10.1103/PhysRevLett.113.268501], and disagrees with the approximative model of Schiffer et al. [J. Power Sources 160, 765 (2006), 10.1016/j.jpowsour.2005.12.070] that predominates the literature. The thermal response to the adiabatic charging of supercapacitors contains information on electric double layer formation that has remained largely unexplored.

Bridging single and multireference coupled cluster theories with universal state selective formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhaskaran-Nair, Kiran; Kowalski, Karol

2013-05-28

The universal state selective (USS) multireference approach is used to construct new energy functionals which offers a unique possibility of bridging single and multireference coupled cluster theories (SR/MRCC). These functionals, which can be used to develop iterative and non-iterative approaches, utilize a special form of the trial wavefunctions, which assure additive separability (or size-consistency) of the USS energies in the non-interacting subsystem limit. When the USS formalism is combined with approximate SRCC theories, the resulting formalism can be viewed as a size-consistent version of the method of moments of coupled cluster equations (MMCC) employing a MRCC trial wavefunction. Special casesmore » of the USS formulations, which utilize single reference state specific CC (V.V. Ivanov, D.I. Lyakh, L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009)) and tailored CC (T. Kinoshita, O. Hino, R.J. Bartlett, J. Chem. Phys. 123, 074106 (2005)) expansions are also discussed.« less

Inhomogeneous fluid of penetrable-spheres: Application of the random phase approximation

NASA Astrophysics Data System (ADS)

Xiang, Yan; Frydel, Derek

2017-05-01

The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into hard-spheres with increasing interactions, they provide an interesting case for exploring the RPA, its shortcomings, and limitations, the weak- versus the strong-coupling limit. Two scenarios taken up by the present study are a one-component and a two-component fluid with symmetric interactions. In the latter case, the mean-field contributions cancel out and any contributions from particle interactions are accounted for by correlations. The accuracy of the RPA for this case is the result of a somewhat lucky cancellation of errors.

Fractal patterns formed by growth of radial viscous fingers*

NASA Astrophysics Data System (ADS)

Praud, Olivier

2004-03-01

We examine fractal patterns formed by the injection of air into oil in a thin (0.13 mm) layer contained between two cylindrical glass plates of 288 mm diameter (a Hele-Shaw cell) [1]. The resultant radially grown patterns are similar to those formed in Diffusion Limited Aggregation (DLA), but the relation between the continuum limit of DLA and continuum (Laplacian) growth remains an open question. Our viscous fingering patterns in the limit of very high pressure difference reach an asymptotic state in which they exhibit a fractal dimension of 1.70± 0.02, in good agreement with a calculation of the fractal dimension of a DLA cluster, 1.713± 0.003 [2]. The generalized dimensions are also computed and show that the observed pattern is self-similar with Dq = 1.70 for all q. Further, the probability density function of shielding angles suggests the existence of a critical angle close to 75 degrees. This result is in accord with numerical and analytical evidence of a critical angle in DLA [3]. Thus fractal viscous fingering patterns and Diffusion Limited Aggregation clusters have a similar geometrical structure. *Work conducted in collaboration with H.L. Swinney, M.G. Moore and Eran Sharon [1] E. Sharon, M. G. Moore, W. D. McCormick, and H. L. Swinney, Phys. Rev. Lett. 91, 205504 (2003). [2] B.Davidovitch et A. Levermann and I. Procaccia, Phys. Rev. E 62, 5919 (2000). [3] D. A. Kessler et al., Phys. Rev. E 57, 6913 (1998).

Use of corrected centrifugal sudden approximations for the calculation of effective cross sections. II. The N sub 2 --He system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thachuk, M.; McCourt, F.R.W.

1991-09-15

A series of centrifugal sudden (CS) and infinite-order sudden (IOS) approximations together with their corrected versions, respectively, the corrected centrifugal sudden (CCS) and corrected infinite-order sudden (CIOS) approximations, originally introduced by McLenithan and Secrest (J. Chem. Phys. {bold 80}, 2480 (1987)), have been compared with the close-coupled (CC) method for the N{sub 2}--He interaction. This extends previous work using the H{sub 2}--He system (J. Chem. Phys. {bold 93}, 3931 (1990)) to an interaction which is more anisotropic and more classical in nature. A set of eleven energy dependent cross sections, including both relaxation and production types, has been calculated usingmore » the {ital LF}- and {ital LA}-labeling schemes for the CS approximation, as well as the {ital KI}-, {ital KF}-, {ital KA}-, and {ital KM}-labeling schemes for the IOS approximation. The latter scheme is defined as {ital KM}={ital K}=max({ital k}{sub {ital j}},{ital k}{sub {ital j}{sub {ital I}}}). Further, a number of temperature dependent cross sections formed from thermal averages of the above set have also been compared at 100 and 200 K. These comparisons have shown that the CS approximation produced accurate results for relaxation type cross sections regardless of the {ital L}-labeling scheme chosen, but inaccurate results for production type cross sections. Further, except for one particular cross section, the CCS approximation did not generally improve the accuracy of the CS results using either the {ital LF}- or {ital LA}-labeling schemes. The accuracy of the IOS results vary greatly between the cross sections with the most accurate values given by the {ital KM}-labeling scheme. The CIOS approximation generally increases the accuracy of the corresponding IOS results but does not completely eliminate the errors associated with them.« less

Supersymmetrizing the Gorsky-Shifman-Yung soliton

NASA Astrophysics Data System (ADS)

Ireson, E.; Shifman, M.; Yung, A.

2018-05-01

We supersymmetrize the Hopfion studied by Gorsky et al. [Phys. Rev. D 88, 045026 (2013)., 10.1103/PhysRevD.88.045026]. This soliton represents a closed semilocal vortex string in U(1) gauge theory. It carries nonzero Hopf number due to the additional winding of a phase modulus as one moves along the closed string. We study this solution in N =2 supersymmetric QED with two flavors. As a preliminary exercise, we compactify one space dimension and consider a straight vortex with periodic boundary conditions. It turns out to be 1 /2 -BPS saturated. An additional winding along the string can be introduced and it does not spoil the BPS nature of the object. Next, we consider a ringlike vortex in a non-compact space and show that the circumference of the ring L can be stabilized once the previously mentioned winding along the string is introduced. Of course, the ringlike vortex is not BPS but its energy becomes close to the BPS bound if L is large, which can be guaranteed in the case that we have a large value of the angular momentum J . Thus we arrive at the concept of asymptotically BPS-saturated solitons. BPS saturation is achieved in the limit J →∞ .

Full Configuration Interaction Quantum Monte Carlo and Diffusion Monte Carlo: A Comparative Study of the 3D Homogeneous Electron Gas

NASA Astrophysics Data System (ADS)

Shepherd, James J.; López Ríos, Pablo; Needs, Richard J.; Drummond, Neil D.; Mohr, Jennifer A.-F.; Booth, George H.; Grüneis, Andreas; Kresse, Georg; Alavi, Ali

2013-03-01

Full configuration interaction quantum Monte Carlo1 (FCIQMC) and its initiator adaptation2 allow for exact solutions to the Schrödinger equation to be obtained within a finite-basis wavefunction ansatz. In this talk, we explore an application of FCIQMC to the homogeneous electron gas (HEG). In particular we use these exact finite-basis energies to compare with approximate quantum chemical calculations from the VASP code3. After removing the basis set incompleteness error by extrapolation4,5, we compare our energies with state-of-the-art diffusion Monte Carlo calculations from the CASINO package6. Using a combined approach of the two quantum Monte Carlo methods, we present the highest-accuracy thermodynamic (infinite-particle) limit energies for the HEG achieved to date. 1 G. H. Booth, A. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 2 D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 132, 041103 (2010). 3 www.vasp.at (2012). 4 J. J. Shepherd, A. Grüneis, G. H. Booth, G. Kresse, and A. Alavi, Phys. Rev. B. 86, 035111 (2012). 5 J. J. Shepherd, G. H. Booth, and A. Alavi, J. Chem. Phys. 136, 244101 (2012). 6 R. Needs, M. Towler, N. Drummond, and P. L. Ríos, J. Phys.: Condensed Matter 22, 023201 (2010).

Quasistatic limit of the strong-field approximation describing atoms in intense laser fields: Circular polarization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bauer, Jaroslaw H.

2011-03-15

In the recent work of Vanne and Saenz [Phys. Rev. A 75, 063403 (2007)] the quasistatic limit of the velocity gauge strong-field approximation describing the ionization rate of atomic or molecular systems exposed to linearly polarized laser fields was derived. It was shown that in the low-frequency limit the ionization rate is proportional to the laser frequency {omega} (for a constant intensity of the laser field). In the present work I show that for circularly polarized laser fields the ionization rate is proportional to {omega}{sup 4} for H(1s) and H(2s) atoms, to {omega}{sup 6} for H(2p{sub x}) and H(2p{sub y})more » atoms, and to {omega}{sup 8} for H(2p{sub z}) atoms. The analytical expressions for asymptotic ionization rates (which become nearly accurate in the limit {omega}{yields}0) contain no summations over multiphoton contributions. For very low laser frequencies (optical or infrared) these expressions usually remain with an order-of-magnitude agreement with the velocity gauge strong-field approximation.« less

Quantum Hamiltonian daemons: Unitary analogs of combustion engines

NASA Astrophysics Data System (ADS)

Thesing, Eike P.; Gilz, Lukas; Anglin, James R.

2017-07-01

Hamiltonian daemons have recently been defined classically as small, closed Hamiltonian systems which can exhibit secular energy transfer from high-frequency to low-frequency degrees of freedom (steady downconversion), analogous to the steady transfer of energy in a combustion engine from the high terahertz frequencies of molecular excitations to the low kilohertz frequencies of piston motion [L. Gilz, E. P. Thesing, and J. R. Anglin, Phys. Rev. E 94, 042127 (2016), 10.1103/PhysRevE.94.042127]. Classical daemons achieve downconversion within a small, closed system by exploiting nonlinear resonances; the adiabatic theorem permits their operation but imposes nontrivial limitations on their efficiency. Here we investigate a simple example of a quantum mechanical daemon. In the correspondence regime it obeys similar efficiency limits to its classical counterparts, but in the strongly quantum mechanical regime the daemon operates in an entirely different manner. It maintains an engine-like behavior in a distinctly quantum mechanical form: a weight is lifted at a steady average speed through a long sequence of quantum jumps in momentum, at each of which a quantum of fuel is consumed. The quantum daemon can cease downconversion at any time through nonadiabatic Landau-Zener transitions, and continuing operation of the quantum daemon is associated with steadily growing entanglement between fast and slow degrees of freedom.

Reversible Heating in Electric Double Layer Capacitors.

PubMed

Janssen, Mathijs; van Roij, René

2017-03-03

A detailed comparison is made between different viewpoints on reversible heating in electric double layer capacitors. We show in the limit of slow charging that a combined Poisson-Nernst-Planck and heat equation, first studied by d'Entremont and Pilon [J. Power Sources 246, 887 (2014)JPSODZ0378-775310.1016/j.jpowsour.2013.08.024], recovers the temperature changes as predicted by the thermodynamic identity of Janssen et al. [Phys. Rev. Lett. 113, 268501 (2014)PRLTAO0031-900710.1103/PhysRevLett.113.268501], and disagrees with the approximative model of Schiffer et al. [J. Power Sources 160, 765 (2006)JPSODZ0378-775310.1016/j.jpowsour.2005.12.070] that predominates the literature. The thermal response to the adiabatic charging of supercapacitors contains information on electric double layer formation that has remained largely unexplored.

A Local Approximation of Fundamental Measure Theory Incorporated into Three Dimensional Poisson-Nernst-Planck Equations to Account for Hard Sphere Repulsion Among Ions

NASA Astrophysics Data System (ADS)

Qiao, Yu; Liu, Xuejiao; Chen, Minxin; Lu, Benzhuo

2016-04-01

The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model (Borukhov et al. in Phys Rev Lett 79:435-438, 1997; Kilic et al. in Phys Rev E 75:021502, 2007; Lu and Zhou in Biophys J 100:2475-2485, 2011; Liu and Eisenberg in J Chem Phys 141:22D532, 2014) has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both LHSPNP and SMPNP models the stratification of one counterion species can be observed under certain bulk concentrations.

Limitations of the clump-correlation theories of shear-induced turbulence suppression

NASA Astrophysics Data System (ADS)

Zhang, Y. Z.; Mahajan, S. M.

2017-05-01

The clump theory, primarily constructed by Dupree [Phys. Fluids 15, 334 (1972)] based on the moment approach and then generalized to the correlation theory [Y. Z. Zhang and S. M. Mahajan, Phys. Fluids B 5, 2000 (1993)], has long served as a basis for constructing theories of turbulence suppression by shear flow. In order to reveal the "intrinsic approximation" invoked in the clump-correlation theory, we examine a model based on two dimensional magnetized drift waves. After a rigorous derivation of the exact response function—a key to average the Green function of the system—we show that the Dupree, Zhang-Mahajan approach is recovered as the lowest order approximation in a small dimensionless parameter ϒ which is a triple product of the correlation time, wave number, and fluctuating drift velocity. The clump-correlation theory, thus, constitutes the Gaussian and lowest order non-Markovian process for a homogeneous stationary turbulence. We also provide, especially for the tokamak community, a readily usable formula to evaluate the effectiveness of shear-flow suppression; this formula pertains regardless of the specific model of correlation time.

Approximated maximum likelihood estimation in multifractal random walks

NASA Astrophysics Data System (ADS)

Løvsletten, O.; Rypdal, M.

2012-04-01

We present an approximated maximum likelihood method for the multifractal random walk processes of [E. Bacry , Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.64.026103 64, 026103 (2001)]. The likelihood is computed using a Laplace approximation and a truncation in the dependency structure for the latent volatility. The procedure is implemented as a package in the r computer language. Its performance is tested on synthetic data and compared to an inference approach based on the generalized method of moments. The method is applied to estimate parameters for various financial stock indices.

Thermal and quantum fluctuations of confined Bose–Einstein condensate beyond the Bogoliubov approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakamura, Y., E-mail: yusuke.n@asagi.waseda.jp; Nagano Prefectural Kiso Seiho High School, Nagano 397-8571; Kawaguchi, T., E-mail: pionelish30@toki.waseda.jp

The formulation for zero mode of a Bose–Einstein condensate beyond the Bogoliubov approximation at zero temperature [Y. Nakamura et al., Phys. Rev. A 89 (2014) 013613] is extended to finite temperature. Both thermal and quantum fluctuations are considered in a manner consistent with a concept of spontaneous symmetry breakdown for a finite-size system. Therefore, we need a proper treatment of the zero mode operators, which invoke non-trivial enhancements in depletion condensate and thermodynamical quantities such as the specific heat. The enhancements are visible in the weak interaction case. Our approach reproduces the results of a homogeneous system in the Bogoliubovmore » approximation in a large particle number limit.« less

Revisited comparison of thermal instability theory with MARFE density limit experiment in TEXTOR.

NASA Astrophysics Data System (ADS)

Kelly, Frederick

2006-03-01

Density limit shots in TEXTOR [Tokamak EXperiment for Technology Oriented Research] that ended in MARFE [Multifaceted Asymmetric Radiation From the Edge] are analyzed by several thermal instability theories^1-7 with convective effects included. ^1W. M. Stacey, Phys. Plasmas 3, 2673 (1996); Phys. Plasmas 3, 3032 (1996); Phys. Plasmas 4, 134 (1997); Phys. Plasmas 4, 242 (1997). ^2W. M. Stacey, Plasma Phys. Contr. Fusion 39, 1245 (1997). ^3W. M. Stacey, Fusion Technol. 36, 38 (1999).^ ^4W. M. Stacey, Phys. Plasmas 7, 3464 (2000). ^5F. A. Kelly, W. M. Stacey, J. Rapp and M. Brix, Phys. Plasmas 8, 3382 (2001). ^6M. Z. Tokar and F. A. Kelly, Phys. Plasmas 10, 4378 (2003). ^7M. Z. Tokar, F. A. Kelly and X. Loozen, Phys. Plasmas 12, 052510 (2005).

No rescue for the no boundary proposal: Pointers to the future of quantum cosmology

NASA Astrophysics Data System (ADS)

Feldbrugge, Job; Lehners, Jean-Luc; Turok, Neil

2018-01-01

In recent work [J. Feldbrugge et al. Phys. Rev. D 95, 103508 (2017)., 10.1103/PhysRevD.95.103508 and J. Feldbrugge et al. Phys. Rev. Lett. 119, 171301 (2017)., 10.1103/PhysRevLett.119.171301], we introduced Picard-Lefschetz theory as a tool for defining the Lorentzian path integral for quantum gravity in a systematic semiclassical expansion. This formulation avoids several pitfalls occurring in the Euclidean approach. Our method provides, in particular, a more precise formulation of the Hartle-Hawking no boundary proposal, as a sum over real Lorentzian four-geometries interpolating between an initial three-geometry of zero size, i.e., a point, and a final three-geometry. With this definition, we calculated the no boundary amplitude for a closed universe with a cosmological constant, assuming cosmological symmetry for the background and including linear perturbations. We found the opposite semiclassical exponent to that obtained by Hartle and Hawking for the creation of a de Sitter spacetime "from nothing." Furthermore, we found the linearized perturbations to be governed by an inverse Gaussian distribution, meaning they are unsuppressed and out of control. Recently, Diaz Dorronsoro et al. [Phys. Rev. D 96, 043505 (2017), 10.1103/PhysRevD.96.043505] followed our methods but attempted to rescue the no boundary proposal by integrating the lapse over a different, intrinsically complex contour. Here, we show that, in addition to the desired Hartle-Hawking saddle point contribution, their contour yields extra, nonperturbative corrections which again render the perturbations unsuppressed. We prove there is no choice of complex contour for the lapse which avoids this problem. We extend our discussion to include backreaction in the leading semiclassical approximation, fully nonlinearly for the lowest tensor harmonic and to second order for all higher modes. Implications for quantum de Sitter spacetime and for cosmic inflation are briefly discussed.

Dynamical Properties of Disordered Systems.

DTIC Science & Technology

1984-05-21

34Frequency dependence of the conductivity in presence of an electric field in one dimension: Weak disorder limit", by B. Derrida and R. Orbach, Phys...strips) of B. Derrida and J. Vannimenus (submitted for publication, 1982) finds t = 1.28, in close accord with the above consequence (t = 1.264) of...obtained ver’ glasses should exhibit such a length, roughly independent recently for percolating networks by B. Derrida . R. Or- of the character of their

Anomalous width variations for ion acoustic rarefactive solitary waves in a warm ion plasma with two electron temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, S.S.; Sekar Iyengar, A.N.

1997-09-01

Anomalous width{endash}amplitude variations were observed in large amplitude rarefactive solitary waves which show increasing width with increasing amplitude, contrasting the usual reciprocal relation between the square of the width and the amplitude, beyond a certain value of the plasma parameters [S. S. Ghosh, K. K. Ghosh, and A. N. Sekar Iyengar, Phys. Plasmas, {bold 3}, 3939 (1996)]. For the limiting maximum amplitude, the {open_quotes}increasing width{close_quotes} solitary wave tends to a double layer-like solution. The overall variation was found to depend crucially on the specific parameter space. From a detailed investigation of the above behavior, a plausible physical explanation has beenmore » presented for such increases in the width. It is found that the ions{close_quote} initial kinetic energies and the cold electron concentration within the perturbed region play a significant role in determining the observed width{endash}amplitude variation. This contradicts the investigation of Sayal, Yadav, and Sharma [Phys. Scr. {bold 47}, 576 (1993)]. {copyright} {ital 1997 American Institute of Physics.}« less

Closed-form summations of Dowker's and related trigonometric sums

NASA Astrophysics Data System (ADS)

Cvijović, Djurdje; Srivastava, H. M.

2012-09-01

Through a unified and relatively simple approach which uses complex contour integrals, particularly convenient integration contours and calculus of residues, closed-form summation formulas for 12 very general families of trigonometric sums are deduced. One of them is a family of cosecant sums which was first summed in closed form in a series of papers by Dowker (1987 Phys. Rev. D 36 3095-101 1989 J. Math. Phys. 30 770-3 1992 J. Phys. A: Math. Gen. 25 2641-8), whose method has inspired our work in this area. All of the formulas derived here involve the higher-order Bernoulli polynomials. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical in honour of Stuart Dowker's 75th birthday devoted to ‘Applications of zeta functions and other spectral functions in mathematics and physics’.

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2011-10-01

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbital-dependent exchange-correlation functionals within the projector-augmented-wave method of Blöchl [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.50.17953 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.45.101 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.

Hydrodynamic description of spin Calogero-Sutherland model

NASA Astrophysics Data System (ADS)

Abanov, Alexander; Kulkarni, Manas; Franchini, Fabio

2009-03-01

We study a non-linear collective field theory for an integrable spin-Calogero-Sutherland model. The hydrodynamic description of this SU(2) model in terms of charge density, charge velocity and spin currents is used to study non-perturbative solutions (solitons) and examine their correspondence with known quantum numbers of elementary excitations [1]. A conventional linear bosonization or harmonic approximation is not sufficient to describe, for example, the physics of spin-charge (non)separation. Therefore, we need this new collective bosonic field description that captures the effects of the band curvature. In the strong coupling limit [2] this model reduces to integrable SU(2) Haldane-Shastry model. We study a non-linear coupling of left and right spin currents which form a Kac-Moody algebra. Our quantum hydrodynamic description for the spin case is an extension for the one found in the spinless version in [3].[3pt] [1] Y. Kato,T. Yamamoto, and M. Arikawa, J. Phys. Soc. Jpn. 66, 1954-1961 (1997).[0pt] [2] A. Polychronakos, Phys Rev Lett. 70,2329-2331(1993).[0pt] [3] A.G.Abanov and P.B. Wiegmann, Phys Rev Lett 95, 076402(2005)

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

NASA Astrophysics Data System (ADS)

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-01

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N4 log N) operations and O(N3) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield μH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.

PubMed

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-21

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N(4) log N) operations and O(N(3)) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield muH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

A molecular theory of cartilage viscoelasticity.

PubMed

Kovach, I S

1996-03-07

Recent work on the subject of cartilage mechanics has begun to focus on the relationship between the microscopic structure of cartilage and its macroscopic mechanical properties (Bader et al., Biochem. Biophys. Acta, 1116 (1992) 147-154; Buschmann, PhD Thesis, Massachusetts Institute of Technology, 1992; Kovach, Biophys. Chem., 53 (1995) 181-187; Lai et al., J. Biochem. Eng., 113 (1991) 245-248; Armstrong and Mow, J. Bone Jt. Surg., 64A (1982) 88; Jackson and James, Biorheology, 19 (1982) 317-330). This paper reviews recent theoretical developments and presents a comprehensive explanation of the viscoelastic properties of cartilage in terms of molecular structure. In doing this, a closed form hybrid solution to the non-linear, cylindrical Poisson-Boltzmann equation is developed to describe the charge-dependent component of the equilibrium elasticity arising from polysaccharide charge (Benham, J. Chem. Phys., 79 (4) (1983) 1969-1973; Einevoll and Hemmer, J. Phys. Chem., 89 (1) (1988) 474-484; Fixman, J. Chem. Phys., 70 (11) (1979) 4995-5001; Ramanathan and Woodburg, J. Chem. Phys., 82 (3) (1985) 1482-1491; Wennerstrom et al., J. Chem. Phys., 76 (9) (1982) 4665-4670). This solution agrees with numerical solutions found in the literature (Buschmann, PhD Thesis, Massachusetts Institute of Technology, 1992). The charge-independent, entropic contribution to the equilibrium elasticity is explained in a manner similar to that recently presented for concentrated proteoglycan solution (Kovach, Biophys. Chem., 53 (1995) 181-187). This approach exploits a lattice model of the solution, subject to a Bragg-Williams type approximation to derive the volume dependence of polysaccharide configuration entropy (Flory, Principles of Polymer Chemistry, Cornell University Press, Ithaca, NY, 1953; Huggins, Some properties of Solutions of Long-chain Compounds, 1941, pp. 151-157; Stanley, Introduction to Phase Transitions and Critical Phenomena, Oxford University Press, Oxford, 1971). Together, these two contributions accurately reproduce the experimentally determined osmotic pressure of cartilage as previously determined by Maroudas (Maroudas and Bannon, Biorheology, 18 (1981) 619-632). The time-dependent, or creep, phenomena which cartilage exhibits when subject to mechanical load is explained in terms of frictional drag on the polysaccharide chain monomers in terms of a Kirkwood-Riseman type model (Kirkwood and Riseman, J. Chem. Phys., 16 (6) (1948) 573-579). This approach is shown to accurately predict the hydraulic permeability of cartilage as previously determined by Maroudas (Madouras, Ann. Rheum. Dis., 34 (suppl. 3) (1975) 77). By use of a quasi-static approximation (neglecting inertial effects) the time-dependent response to a uniform compressive force is determined and also found to be in good agreement with experimental values from the literature.

Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component

NASA Astrophysics Data System (ADS)

Kudo, K.; Maeda, H.; Kawakubo, T.; Ootani, Y.; Funaki, M.; Fukui, H.

2006-06-01

The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005)], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X =F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine.

Relativistic corrections to the ground state of H2 calculated without using the Born-Oppenheimer approximation

NASA Astrophysics Data System (ADS)

Wang, L. M.; Yan, Z.-C.

2018-06-01

The Schrödinger equation for the ground state of the hydrogen molecule H2 is solved by applying the Rayleigh-Ritz variational method in Hylleraas coordinates without using the Born-Oppenheimer approximation. The nonrelativistic energy eigenvalue is converged to -1.164 025 030 880 (7 ) atomic units. The leading-order relativistic corrections, including the mass-velocity, Darwin, orbit-orbit, spin-spin, and relativistic recoil terms, are evaluated perturbatively. Together with the higher-order relativistic and quantum electrodynamic corrections obtained by Puchalski et al. [Phys. Rev. Lett. 117, 263002 (2016), 10.1103/PhysRevLett.117.263002], we determine the dissociation energy of the hydrogen molecule, D0=36 118.069 71 (33 ) cm-1 , which agrees with the two recent experimental results of Liu et al. [J. Chem. Phys. 130, 174306 (2009), 10.1063/1.3120443], 36 118.069 62 (37 ) cm-1 , and Altmann et al. [Phys. Rev. Lett. 120, 043204 (2018), 10.1103/PhysRevLett.120.043204], 36 118.069 45 (31 ) cm-1 .

Closing the equations of motion of anisotropic fluid dynamics by a judicious choice of a moment of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Molnár, E.; Niemi, H.; Rischke, D. H.

2016-12-01

In Molnár et al. Phys. Rev. D 93, 114025 (2016) the equations of anisotropic dissipative fluid dynamics were obtained from the moments of the Boltzmann equation based on an expansion around an arbitrary anisotropic single-particle distribution function. In this paper we make a particular choice for this distribution function and consider the boost-invariant expansion of a fluid in one dimension. In order to close the conservation equations, we need to choose an additional moment of the Boltzmann equation. We discuss the influence of the choice of this moment on the time evolution of fluid-dynamical variables and identify the moment that provides the best match of anisotropic fluid dynamics to the solution of the Boltzmann equation in the relaxation-time approximation.

Effective cluster model of dielectric enhancement in metal-insulator composites

NASA Astrophysics Data System (ADS)

Doyle, W. T.; Jacobs, I. S.

1990-11-01

The electrical permittivity of a suspension of conducting spheres at high volume loading exhibits a large enhancement above the value predicted by the Clausius-Mossotti approximation. The permittivity enhancement is a dielectric anomaly accompanying a metallization transition that occurs when conducting particles are close packed. In disordered suspensions, close encounters can cause a permittivity enhancement at any volume loading. We attribute the permittivity enhancements typically observed in monodisperse disordered suspensions of conducting spheres to local metallized regions of high density produced by density fluctuations. We model a disordered suspension as a mixture, or mesosuspension, of isolated spheres and random close-packed spherical clusters of arbitrary size. Multipole interactions within the clusters are treated exactly. External interactions between clusters and isolated spheres are treated in the dipole approximation. Model permittivities are compared with Guillien's experimental permittivity measurements [Ann. Phys. (Paris) Ser. 11, 16, 205 (1941)] on liquid suspensions of Hg droplets in oil and with Turner's conductivity measurements [Chem. Eng. Sci. 31, 487 (1976)] on fluidized bed suspensions of ion-exchange resin beads in aqueous solution. New permittivity measurements at 10 GHz on solid suspensions of monodisperse metal spheres in polyurethane are presented and compared with the model permittivities. The effective spherical cluster model is in excellent agreement with the experiments over the entire accessible range of volume loading.

On the universality of knot probability ratios

NASA Astrophysics Data System (ADS)

Janse van Rensburg, E. J.; Rechnitzer, A.

2011-04-01

Let pn denote the number of self-avoiding polygons of length n on a regular three-dimensional lattice, and let pn(K) be the number which have knot type K. The probability that a random polygon of length n has knot type K is pn(K)/pn and is known to decay exponentially with length (Sumners and Whittington 1988 J. Phys. A: Math. Gen. 21 1689-94, Pippenger 1989 Discrete Appl. Math. 25 273-8). Little is known rigorously about the asymptotics of pn(K), but there is substantial numerical evidence (Orlandini et al 1988 J. Phys. A: Math. Gen. 31 5953-67, Marcone et al 2007 Phys. Rev. E 75 41105, Rawdon et al 2008 Macromolecules 41 4444-51, Janse van Rensburg and Rechnitzer 2008 J. Phys. A: Math. Theor. 41 105002) that pn(K) grows as p_n(K) \\simeq C_K \\mu _\\emptyset ^n n^{\\alpha -3+N_K}, \\qquad as\\quad n \\rightarrow \\infty, where NK is the number of prime components of the knot type K. It is believed that the entropic exponent, α, is universal, while the exponential growth rate, μ∅, is independent of the knot type but varies with the lattice. The amplitude, CK, depends on both the lattice and the knot type. The above asymptotic form implies that the relative probability of a random polygon of length n having prime knot type K over prime knot type L is \\frac{p_n(K)/p_n}{p_n(L)/p_n} = \\frac{p_n(K)}{p_n(L)} \\simeq \\left[ \\frac{C_K}{C_L} \\right].\\\\[-8pt] In the thermodynamic limit this probability ratio becomes an amplitude ratio; it should be universal and depend only on the knot types K and L. In this communication we examine the universality of these probability ratios for polygons in the simple cubic, face-centred cubic and body-centred cubic lattices. Our results support the hypothesis that these are universal quantities. For example, we estimate that a long random polygon is approximately 28 times more likely to be a trefoil than be a figure-eight, independent of the underlying lattice, giving an estimate of the intrinsic entropy associated with knot types in closed curves.

Lattice Boltzmann scheme for mixture modeling: analysis of the continuum diffusion regimes recovering Maxwell-Stefan model and incompressible Navier-Stokes equations.

PubMed

Asinari, Pietro

2009-11-01

A finite difference lattice Boltzmann scheme for homogeneous mixture modeling, which recovers Maxwell-Stefan diffusion model in the continuum limit, without the restriction of the mixture-averaged diffusion approximation, was recently proposed [P. Asinari, Phys. Rev. E 77, 056706 (2008)]. The theoretical basis is the Bhatnagar-Gross-Krook-type kinetic model for gas mixtures [P. Andries, K. Aoki, and B. Perthame, J. Stat. Phys. 106, 993 (2002)]. In the present paper, the recovered macroscopic equations in the continuum limit are systematically investigated by varying the ratio between the characteristic diffusion speed and the characteristic barycentric speed. It comes out that the diffusion speed must be at least one order of magnitude (in terms of Knudsen number) smaller than the barycentric speed, in order to recover the Navier-Stokes equations for mixtures in the incompressible limit. Some further numerical tests are also reported. In particular, (1) the solvent and dilute test cases are considered, because they are limiting cases in which the Maxwell-Stefan model reduces automatically to Fickian cases. Moreover, (2) some tests based on the Stefan diffusion tube are reported for proving the complete capabilities of the proposed scheme in solving Maxwell-Stefan diffusion problems. The proposed scheme agrees well with the expected theoretical results.

Upper bound on three-tangles of reduced states of four-qubit pure states

NASA Astrophysics Data System (ADS)

Sharma, S. Shelly; Sharma, N. K.

2017-06-01

Closed formulas for upper bounds on three-tangles of three-qubit reduced states in terms of three-qubit-invariant polynomials of pure four-qubit states are obtained. Our results offer tighter constraints on total three-way entanglement of a given qubit with the rest of the system than those used by Regula et al. [Phys. Rev. Lett. 113, 110501 (2014), 10.1103/PhysRevLett.113.110501 and Phys. Rev. Lett. 116, 049902(E) (2016)], 10.1103/PhysRevLett.116.049902 to verify monogamy of four-qubit quantum entanglement.

Formally exact integral equation theory of the exchange-only potential in density functional theory: Refined closure approximation

NASA Astrophysics Data System (ADS)

March, N. H.; Nagy, Á.

A fonnally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a `closure' function P(r) satisfying the exact sum rule ∫ P(r) dr = 0. The simplest choice P(r) = 0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.

Scanning method as an unbiased simulation technique and its application to the study of self-attracting random walks

NASA Astrophysics Data System (ADS)

Meirovitch, Hagai

1985-12-01

The scanning method proposed by us [J. Phys. A 15, L735 (1982); Macromolecules 18, 563 (1985)] for simulation of polymer chains is further developed and applied, for the first time, to a model with finite interactions. In addition to ``importance sampling,'' we remove the bias introduced by the scanning method with a procedure suggested recently by Schmidt [Phys. Rev. Lett. 51, 2175 (1983)]; this procedure has the advantage of enabling one to estimate the statistical error. We find these two procedures to be equally efficient. The model studied is an N-step random walk on a lattice, in which a random walk i has a statistical weight &, where p<1 is an attractive energy parameter and Mi is the number of distinct sites visited by walk i. This model, which corresponds to a model of random walks moving in a medium with randomly distributed static traps, has been solved analytically for N-->∞ for any dimension d by Donsker and Varadhan (DV) and by others. and lnφ, where φ is the survival probability in the trapping problem, diverge like Nα with α=d/(d+2). Most numerical studies, however, have failed to reach the DV regime in which d/(d+2) becomes a good approximation for α. On the other hand, our results for α (obtained for N<=150) are close to the DV values for p<=0.7 and p<=0.6 for d=2 and 3, respectively. This suggests that the scanning method is more efficient than both the commonly used direct Monte Carlo technique, and the Rosenbluth and Rosenbluth method [J. Chem. Phys. 23, 356 (1954)]. Our results support the conclusion of Havlin et al. [Phys. Rev. Lett. 53, 407 (1984)] that the DV regime exists already for φ<=10-13 for both d=2 and 3. We also find that at the percolation threshold pc the exponents for the end-to-end distance are small, but larger than zero, and that the probability of a walk returning to the origin behaves approximately as N-1/3 for both d=2 and 3.

Minimizing irreversible losses in quantum systems by local counterdiabatic driving

PubMed Central

Sels, Dries; Polkovnikov, Anatoli

2017-01-01

Counterdiabatic driving protocols have been proposed [Demirplak M, Rice SA (2003) J Chem Phys A 107:9937–9945; Berry M (2009) J Phys A Math Theor 42:365303] as a means to make fast changes in the Hamiltonian without exciting transitions. Such driving in principle allows one to realize arbitrarily fast annealing protocols or implement fast dissipationless driving, circumventing standard adiabatic limitations requiring infinitesimally slow rates. These ideas were tested and used both experimentally and theoretically in small systems, but in larger chaotic systems, it is known that exact counterdiabatic protocols do not exist. In this work, we develop a simple variational approach allowing one to find the best possible counterdiabatic protocols given physical constraints, like locality. These protocols are easy to derive and implement both experimentally and numerically. We show that, using these approximate protocols, one can drastically suppress heating and increase fidelity of quantum annealing protocols in complex many-particle systems. In the fast limit, these protocols provide an effective dual description of adiabatic dynamics, where the coupling constant plays the role of time and the counterdiabatic term plays the role of the Hamiltonian. PMID:28461472

Quantum mean-field approximation for lattice quantum models: Truncating quantum correlations and retaining classical ones

NASA Astrophysics Data System (ADS)

Malpetti, Daniele; Roscilde, Tommaso

2017-02-01

The mean-field approximation is at the heart of our understanding of complex systems, despite its fundamental limitation of completely neglecting correlations between the elementary constituents. In a recent work [Phys. Rev. Lett. 117, 130401 (2016), 10.1103/PhysRevLett.117.130401], we have shown that in quantum many-body systems at finite temperature, two-point correlations can be formally separated into a thermal part and a quantum part and that quantum correlations are generically found to decay exponentially at finite temperature, with a characteristic, temperature-dependent quantum coherence length. The existence of these two different forms of correlation in quantum many-body systems suggests the possibility of formulating an approximation, which affects quantum correlations only, without preventing the correct description of classical fluctuations at all length scales. Focusing on lattice boson and quantum Ising models, we make use of the path-integral formulation of quantum statistical mechanics to introduce such an approximation, which we dub quantum mean-field (QMF) approach, and which can be readily generalized to a cluster form (cluster QMF or cQMF). The cQMF approximation reduces to cluster mean-field theory at T =0 , while at any finite temperature it produces a family of systematically improved, semi-classical approximations to the quantum statistical mechanics of the lattice theory at hand. Contrary to standard MF approximations, the correct nature of thermal critical phenomena is captured by any cluster size. In the two exemplary cases of the two-dimensional quantum Ising model and of two-dimensional quantum rotors, we study systematically the convergence of the cQMF approximation towards the exact result, and show that the convergence is typically linear or sublinear in the boundary-to-bulk ratio of the clusters as T →0 , while it becomes faster than linear as T grows. These results pave the way towards the development of semiclassical numerical approaches based on an approximate, yet systematically improved account of quantum correlations.

Effects of alpha stopping power modelling on the ignition threshold in a directly-driven inertial confinement fusion capsule

NASA Astrophysics Data System (ADS)

Temporal, Mauro; Canaud, Benoit; Cayzac, Witold; Ramis, Rafael; Singleton, Robert L.

2017-05-01

The alpha-particle energy deposition mechanism modifies the ignition conditions of the thermonuclear Deuterium-Tritium fusion reactions, and constitutes a key issue in achieving high gain in Inertial Confinement Fusion implosions. One-dimensional hydrodynamic calculations have been performed with the code Multi-IFE [R. Ramis, J. Meyer-ter-Vehn, Comput. Phys. Commun. 203, 226 (2016)] to simulate the implosion of a capsule directly irradiated by a laser beam. The diffusion approximation for the alpha energy deposition has been used to optimize three laser profiles corresponding to different implosion velocities. A Monte-Carlo package has been included in Multi-IFE to calculate the alpha energy transport, and in this case the energy deposition uses both the LP [C.K. Li, R.D. Petrasso, Phys. Rev. Lett. 70, 3059 (1993)] and the BPS [L.S. Brown, D.L. Preston, R.L. Singleton Jr., Phys. Rep. 410, 237 (2005)] stopping power models. Homothetic transformations that maintain a constant implosion velocity have been used to map out the transition region between marginally-igniting and high-gain configurations. The results provided by the two models have been compared and it is found that - close to the ignition threshold - in order to produce the same fusion energy, the calculations performed with the BPS model require about 10% more invested energy with respect to the LP model.

Theoretical approach to the ground state of spherically confined Yukawa plasmas

NASA Astrophysics Data System (ADS)

Henning, Christian; Bonitz, Michael; Piel, Alexander; Ludwig, Patrick; Baumgartner, Henning

2007-11-01

Recently spherical 3D dust crystals (aka Yukawa balls) were discovered [1], which allow direct observation of strong correlation phenomena and the structure of which is well explained by computer simulations of charged Yukawa interacting particles within an external parabolic confinement [2]. Here we present an analytical approach to the ground state of these systems using the minimization of the system's energy. Applying the non-local mean-field approximation we show that screening has a dramatic effect on the density profile, which can be derived explicitly [3]. In addition the local density approximation allows for the inclusion of correlations, which further improves the results in the regime of large screening [4]. Comparisons with MD simulations of Yukawa balls show excellent agreement.[1] O. Arp et al. Phys. Rev. Lett. 93, 165004 (2004)[2] M. Bonitz et al., Phys. Rev. Lett. 96, 075001 (2006)[3] C. Henning et al., Phys. Rev. E 74, 056403 (2006)[4] C. Henning at al., Phys. Rev. E (2007)

Radial distribution function for hard spheres in fractal dimensions: A heuristic approximation.

PubMed

Santos, Andrés; de Haro, Mariano López

2016-06-01

Analytic approximations for the radial distribution function, the structure factor, and the equation of state of hard-core fluids in fractal dimension d (1≤d≤3) are developed as heuristic interpolations from the knowledge of the exact and Percus-Yevick results for the hard-rod and hard-sphere fluids, respectively. In order to assess their value, such approximate results are compared with those of recent Monte Carlo simulations and numerical solutions of the Percus-Yevick equation for a fractal dimension [M. Heinen et al., Phys. Rev. Lett. 115, 097801 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.097801], a good agreement being observed.

Dynamic coupling between coordinates in a model for biomolecular isomerization

NASA Astrophysics Data System (ADS)

Ma, Ao; Nag, Ambarish; Dinner, Aaron R.

2006-04-01

To understand a complex reaction, it is necessary to project the dynamics of the system onto a low-dimensional subspace of physically meaningful coordinates. We recently introduced an automatic method for identifying coordinates that relate closely to stable-state commitment probabilities and successfully applied it to a model for biomolecular isomerization, the C7eq→αR transition of the alanine dipeptide [A. Ma and A. R. Dinner, J. Phys. Chem. B 109, 6769 (2005)]. Here, we explore approximate means for estimating diffusion tensors for systems subject to restraints in one and two dimensions and then use the results together with an extension of Kramers theory for unimolecular reaction rates [A. Berezhkovskii and A. Szabo, J. Chem. Phys. 122, 014503 (2005)] to show explicitly that both the potential of mean force and the diffusion tensor are essential for describing the dynamics of the alanine dipeptide quantitatively. In particular, the signficance of off-diagonal elements of the diffusion tensor suggests that the coordinates of interest are coupled by the hydrodynamic-like response of the bath of remaining degrees of freedom.

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

NASA Astrophysics Data System (ADS)

van Mourik, Tanja

1999-02-01

The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller-Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)]. For He2CCSD(T)/d-aug-cc-pV6Z calculations yield a well depth of 7.35cm-1 (10.58K), with an estimated complete basis set (CBS) limit of 7.40cm-1 (10.65K). The latter is smaller than the 'exact' well depth (Aziz, R. A., Janzen, A. R., and Moldover, M. R., 1995, Phys. Rev. Lett., 74, 1586) by about 0.2cm-1 (0.35K). The Ne well depth, computed with the CCSD(T)/d-aug-cc-pV6Z method, is 28.31cm-1 and the estimated CBS limit is 28.4cm-1, approximately 1cm-1 smaller than the empirical potential of Aziz, R. A., and Slaman, M., J., 1989, Chem. Phys., 130, 187. Inclusion of core and core-valence correlation effects has a negligible effect on the Ne well depth, decreasing it by only 0.04cm-1. For Ar2, CCSD(T)/ d-aug-cc-pV6Z calculations yield a well depth of 96.2cm-1. The corresponding HFDID potential of Aziz, R. A., 1993, J. chem. Phys., 99, 4518 predicts of D of 99.7cm-1. Inclusion of core and core-valence effects in Ar increases the well depth and decreases the discrepancy by approximately 1cm-1.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

NASA Astrophysics Data System (ADS)

Zhu, Jianjun; Wang, Jianji; Stell, George

2006-10-01

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying the solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.

Multiparameter estimation with single photons—linearly-optically generated quantum entanglement beats the shotnoise limit

NASA Astrophysics Data System (ADS)

You, Chenglong; Adhikari, Sushovit; Chi, Yuxi; LaBorde, Margarite L.; Matyas, Corey T.; Zhang, Chenyu; Su, Zuen; Byrnes, Tim; Lu, Chaoyang; Dowling, Jonathan P.; Olson, Jonathan P.

2017-12-01

It was suggested in (Motes et al 2015 Phys. Rev. Lett. 114 170802) that optical networks with relatively inexpensive overheads—single photon Fock states, passive optical elements, and single photon detection—can show significant improvements over classical strategies for single-parameter estimation, when the number of modes in the network is small (n< 7). A similar case was made in (Humphreys et al 2013 Phys. Rev. Lett. 111 070403) for multi-parameter estimation, where measurement is instead made using photon-number resolving detectors. In this paper, we analytically compute the quantum Cramér-Rao bound to show these networks can have a constant-factor quantum advantage in multi-parameter estimation for even large number of modes. Additionally, we provide a simplified measurement scheme using only single-photon (on-off) detectors that is capable of approximately obtaining this sensitivity for a small number of modes.

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

PubMed

Kühn, Michael; Weigend, Florian

2013-12-10

We report the efficient implementation of a two-component time-dependent density functional theory proposed by Wang et al. (Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103) that accounts for spin-orbit effects on excitations of closed-shell systems by employing a noncollinear exchange-correlation kernel. In contrast to the aforementioned implementation, our method is based on two-component effective core potentials as well as Gaussian-type basis functions. It is implemented in the TURBOMOLE program suite for functionals of the local density approximation and the generalized gradient approximation. Accuracy is assessed by comparison of two-component vertical excitation energies of heavy atoms and ions (Cd, Hg, Au(+)) and small molecules (I2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au20.

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

NASA Astrophysics Data System (ADS)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-01

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ɛ(r) is close to one everywhere inside the protein. The Gaussian widths σi of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σi. A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by comparison with so-called generalized Born methods. A follow-up paper describes how the method enables Hamiltonian, efficient, and accurate MM molecular dynamics simulations of proteins in dielectric solvent continua.

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.

PubMed

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ(i) of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ(i). A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by comparison with so-called generalized Born methods. A follow-up paper describes how the method enables Hamiltonian, efficient, and accurate MM molecular dynamics simulations of proteins in dielectric solvent continua.

Approximations to the exact exchange potential: KLI versus semilocal

NASA Astrophysics Data System (ADS)

Tran, Fabien; Blaha, Peter; Betzinger, Markus; Blügel, Stefan

2016-10-01

In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al., Phys. Rev. B 91, 165121 (2015), 10.1103/PhysRevB.91.165121]. It was concluded that the Becke-Johnson (BJ) potential is a very good starting point, but requires the use of empirical parameters to obtain good agreement with the exact exchange potential. In this work, we extend the comparison by considering the Krieger-Li-Iafrate (KLI) approximation, which is a beyond-semilocal approximation. It is shown that overall the KLI- and BJ-based potentials are the most reliable approximations to the exact exchange potential, however, sizable differences, especially for the antiferromagnetic transition-metal oxides, can be obtained.

Investigation of the High, Finite n Ballooning Mode Limit for Compact Quasi-Axially Symmetric Stellarators

NASA Astrophysics Data System (ADS)

Redi, Martha; Canik, John; Fredrickson, E.; Fu, G.; Nuehrenberg, C.; Boozer, A. H.

2000-10-01

The standard ballooning-mode beta limit comes from an infinite-n, radially local, ideal magnetohydrodynamic (MHD) calculation. Finite-n ballooning modes have been observed in tokamak plasmas [1]. Investigations of optimized quasiaxially symmetric stellarators with three dimensional, global, ideal MHD codes have recently shown good stability for the external kink, ``vertical" and infinite-n ballooning modes [2,3]. However, infinite-n ballooning stability may be too restrictive, due to its sensitivity to features in the local shear and curvature. The CAS3D [4] code is being used to compare the stability of the high-n ballooning modes to the infinite-n calculations from TERPSICHORE [5]. [1] E. Fredrickson, et al. Phys. Plas. 3 (1996) 2620. [2] G. Fu, Phys. Plas. 7 (2000)1079; Phys. Plas. 7 (2000) 1809. M. Redi, et al. Phys. Plas 7 (2000)1911. [3] A. Reiman, et al., Plas. Phys. Cont. Fus. 41 (1999) B273. [4] C. Nuehrenberg, Phys. Plas. 6 (1999) 275. C. Nuehrenberg, Phys. Plas. 3 (1996) 2401. C. Schwab, Phys. Fluids B5 (1993) 3195. [5] W. A. Cooper, Phys. Plas. 3 (1996) 275.

Atomic data from the IRON project. LXVI. Electron impact excitation of Fe18+

NASA Astrophysics Data System (ADS)

Butler, K.; Badnell, N. R.

2008-10-01

Context: Accurate electron collisional data are required for the analysis of the Fe xix astrophysical spectrum, in particular in the sun. Such an analysis can provide information on the physical characteristics of the coronal plasma. Aims: An extensive target is used in an R-matrix scattering calculation to provide the necessary data for Fe18+. The use of the R-matrix method includes the resonance contribution lacking in the distorted wave approach and the large target improves the accuracy of the close-coupling approximation. Methods: The R-Matrix package described by Berrington et al. (1995, Comput. Phys. Commun., 92, 290) as provided by the UK RmaX project has been used to calculate electron collisional data among 342 levels of Fe18+. We have used the intermediate-coupling frame-transformation (ICFT) method (Griffin et al. 1998, J. Phys. B: At. Mol. Opt. Phys., 31, 3713) to transform data obtained in a 166 term LS-coupling calculation. Contributions from the mass and Darwin interactions have also been included in the Hamiltonian. Results: Collision stengths for all transitions between the 342 levels of Fe18+ are presented. They are tabulated over a wide range of electron temperatures of astrophysical interest. The results are compared with the earlier Iron Project work of Butler & Zeippen (2001, A&A, 372, 1083) and also with that of McLaughlin et al. (2001, J. Phys. B: At. Mol. Opt. Phys., 34, 4521) and Landi & Gu (2006, ApJ, 640, 1171). The agreement is reasonable for the low-lying transitions. Larger differences are found for the more highly excited states. Full Table 4 is only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/489/1369

Alternative derivation of an exchange-only density-functional optimized effective potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joubert, D. P.

2007-10-15

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock-common energy denominator Green's function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Goerling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term canmore » be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r{sup 4} for large r.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2007-10-01

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

Comment on "Modified quantum-speed-limit bounds for open quantum dynamics in quantum channels"

NASA Astrophysics Data System (ADS)

Mirkin, Nicolás; Toscano, Fabricio; Wisniacki, Diego A.

2018-04-01

In a recent paper [Phys. Rev. A 95, 052118 (2017), 10.1103/PhysRevA.95.052118], the authors claim that our criticism, in Phys. Rev. A 94, 052125 (2016), 10.1103/PhysRevA.94.052125, to some quantum speed limit bounds for open quantum dynamics that appeared recently in literature are invalid. According to the authors, the problem with our analysis would be generated by an artifact of the finite-precision numerical calculations. We analytically show here that it is not possible to have any inconsistency associated with the numerical precision of calculations. Therefore, our criticism of the quantum speed limit bounds continues to be valid.

DPEMC: A Monte Carlo for double diffraction

NASA Astrophysics Data System (ADS)

Boonekamp, M.; Kúcs, T.

2005-05-01

We extend the POMWIG Monte Carlo generator developed by B. Cox and J. Forshaw, to include new models of central production through inclusive and exclusive double Pomeron exchange in proton-proton collisions. Double photon exchange processes are described as well, both in proton-proton and heavy-ion collisions. In all contexts, various models have been implemented, allowing for comparisons and uncertainty evaluation and enabling detailed experimental simulations. Program summaryTitle of the program:DPEMC, version 2.4 Catalogue identifier: ADVF Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVF Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: any computer with the FORTRAN 77 compiler under the UNIX or Linux operating systems Operating system: UNIX; Linux Programming language used: FORTRAN 77 High speed storage required:<25 MB No. of lines in distributed program, including test data, etc.: 71 399 No. of bytes in distributed program, including test data, etc.: 639 950 Distribution format: tar.gz Nature of the physical problem: Proton diffraction at hadron colliders can manifest itself in many forms, and a variety of models exist that attempt to describe it [A. Bialas, P.V. Landshoff, Phys. Lett. B 256 (1991) 540; A. Bialas, W. Szeremeta, Phys. Lett. B 296 (1992) 191; A. Bialas, R.A. Janik, Z. Phys. C 62 (1994) 487; M. Boonekamp, R. Peschanski, C. Royon, Phys. Rev. Lett. 87 (2001) 251806; Nucl. Phys. B 669 (2003) 277; R. Enberg, G. Ingelman, A. Kissavos, N. Timneanu, Phys. Rev. Lett. 89 (2002) 081801; R. Enberg, G. Ingelman, L. Motyka, Phys. Lett. B 524 (2002) 273; R. Enberg, G. Ingelman, N. Timneanu, Phys. Rev. D 67 (2003) 011301; B. Cox, J. Forshaw, Comput. Phys. Comm. 144 (2002) 104; B. Cox, J. Forshaw, B. Heinemann, Phys. Lett. B 540 (2002) 26; V. Khoze, A. Martin, M. Ryskin, Phys. Lett. B 401 (1997) 330; Eur. Phys. J. C 14 (2000) 525; Eur. Phys. J. C 19 (2001) 477; Erratum, Eur. Phys. J. C 20 (2001) 599; Eur. Phys. J. C 23 (2002) 311]. This program implements some of the more significant ones, enabling the simulation of central particle production through color singlet exchange between interacting protons or antiprotons. Method of solution: The Monte Carlo method is used to simulate all elementary 2→2 and 2→1 processes available in HERWIG. The color singlet exchanges implemented in DPEMC are implemented as functions reweighting the photon flux already present in HERWIG. Restriction on the complexity of the problem: The program relying extensively on HERWIG, the limitations are the same as in [G. Marchesini, B.R. Webber, G. Abbiendi, I.G. Knowles, M.H. Seymour, L. Stanco, Comput. Phys. Comm. 67 (1992) 465; G. Corcella, I.G. Knowles, G. Marchesini, S. Moretti, K. Odagiri, P. Richardson, M. Seymour, B. Webber, JHEP 0101 (2001) 010]. Typical running time: Approximate times on a 800 MHz Pentium III: 5-20 min per 10 000 unweighted events, depending on the process under consideration.

Analytic theory of high-order-harmonic generation by an intense few-cycle laser pulse

NASA Astrophysics Data System (ADS)

Frolov, M. V.; Manakov, N. L.; Popov, A. M.; Tikhonova, O. V.; Volkova, E. A.; Silaev, A. A.; Vvedenskii, N. V.; Starace, Anthony F.

2012-03-01

We present a theoretical model for describing the interaction of an electron, weakly bound in a short-range potential, with an intense, few-cycle laser pulse. General definitions for the differential probability of above-threshold ionization and for the yield of high-order-harmonic generation (HHG) are presented. For HHG we then derive detailed analytic expressions for the spectral density of generated radiation in terms of the key laser parameters, including the number N of optical cycles in the pulse and the carrier-envelope phase (CEP). In particular, in the tunneling approximation, we provide detailed derivations of the closed-form formulas presented briefly by M. V. Frolov [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.83.021405 83, 021405(R) (2011)], which were used to describe key features of HHG by both H and Xe atom targets in an intense, few-cycle laser pulse. We then provide a complete analysis of the dependence of the HHG spectrum on both N and the CEP φ of an N-cycle laser pulse. Most importantly, we show analytically that the structure of the HHG spectrum stems from interference between electron wave packets originating from electron ionization from neighboring half-cycles near the peak of the intensity envelope of the few-cycle laser pulse. Such interference is shown to be very sensitive to the CEP. The usual HHG spectrum for a monochromatic driving laser field (comprising harmonic peaks at odd multiples of the carrier frequency and spaced by twice the carrier frequency) is shown analytically to occur only in the limit of very large N, and begins to form, as N increases, in the energy region beyond the HHG plateau cutoff.

High-energy effective theory for matter on close Randall-Sundrum branes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rham, Claudia de; Webster, Samuel

2005-09-15

Extending the analysis of C. de Rham and S. Webster [Phys. Rev. D 71, 124025 (2005)], we obtain a formal expression for the coupling between brane matter and the radion in a Randall-Sundrum braneworld. This effective theory is correct to all orders in derivatives of the radion in the limit of small brane separation, and, in particular, contains no higher than second derivatives. In the case of cosmological symmetry the theory can be obtained in closed form and reproduces the five-dimensional behavior. Perturbations in the tensor and scalar sectors are then studied. When the branes are moving, the effective Newtonianmore » constant on the brane is shown to depend both on the distance between the branes and on their velocity. In the small-distance limit, we compute the exact dependence between the four-dimensional and the five-dimensional Newtonian constants.« less

Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

PubMed

van Meer, R; Gritsenko, O V; Baerends, E J

2014-10-14

In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn-Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations. Benchmark calculations are performed for the statistical average of orbital potentials (SAOP) functional for the potential [J. Chem. Phys. 2000, 112, 1344; 2001, 114, 652], which approximates the true Kohn-Sham potential much better than LDA, GGA, mGGA, and hybrid potentials do. An accurate Kohn-Sham potential does not only perform satisfactorily for calculated vertical excitation energies of both valence and Rydberg transitions but also exhibits appealing properties of the KS orbitals including occupied orbital energies close to ionization energies, virtual-occupied orbital energy gaps very close to excitation energies, realistic shapes of virtual orbitals, leading to straightforward interpretation of most excitations as single orbital transitions. We stress that such advantages are completely lost in time-dependent Hartree-Fock and partly in hybrid approaches. Many excitations and excitation energies calculated with local density, generalized gradient, and hybrid functionals are spurious. There is, with an accurate KS, or even the LDA or GGA potentials, nothing problematic about the "band gap" in molecules: the HOMO-LUMO gap is close to the first excitation energy (the optical gap).

Statistical mechanics of neocortical interactions: Stability and duration of the 7±2 rule of short-term-memory capacity

NASA Astrophysics Data System (ADS)

Ingber, Lester

1985-02-01

This paper is an essential addendum to a previous paper [L. Ingber,

Fidelity for kicked atoms with gravity near a quantum resonance.

PubMed

Dubertrand, Rémy; Guarneri, Italo; Wimberger, Sandro

2012-03-01

Kicked atoms under a constant Stark or gravity field are investigated for experimental setups with cold and ultracold atoms. The parametric stability of the quantum dynamics is studied using the fidelity. In the case of a quantum resonance, it is shown that the behavior of the fidelity depends on arithmetic properties of the gravity parameter. Close to a quantum resonance, the long-time asymptotics of the fidelity is studied by means of a pseudoclassical approximation introduced by Fishman et al. [J. Stat. Phys. 110, 911 (2003)]. The long-time decay of fidelity arises from the tunneling out of pseudoclassical stable islands, and a simple ansatz is proposed which satisfactorily reproduces the main features observed in numerical simulations.

Comment on “On the quantum theory of molecules” [J. Chem. Phys. 137, 22A544 (2012)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutcliffe, Brian T., E-mail: bsutclif@ulb.ac.be; Woolley, R. Guy

2014-01-21

In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection.

Asymptotics of the monomer-dimer model on two-dimensional semi-infinite lattices

NASA Astrophysics Data System (ADS)

Kong, Yong

2007-05-01

By using the asymptotic theory of Pemantle and Wilson [R. Pemantle and M. C. Wilson, J. Comb. Theory, Ser. AJCBTA70097-316510.1006/jcta.2001.3201 97, 129 (2002)], asymptotic expansions of the free energy of the monomer-dimer model on two-dimensional semi-infinite ∞×n lattices in terms of dimer density are obtained for small values of n , at both high- and low-dimer-density limits. In the high-dimer-density limit, the theoretical results confirm the dependence of the free energy on the parity of n , a result obtained previously by computational methods by Y. Kong [Y. Kong, Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.74.061102 74, 061102 (2006); Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.73.016106 73, 016106 (2006);Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.74.011102 74, 011102 (2006)]. In the low-dimer-density limit, the free energy on a cylinder ∞×n lattice strip has exactly the same first n terms in the series expansion as that of an infinite ∞×∞ lattice.

The influence of particle shape on dielectric enhancement in metal-insulator composites

NASA Astrophysics Data System (ADS)

Doyle, W. T.; Jacobs, I. S.

1992-04-01

Disordered suspensions of conducting particles exhibit substantial permittivity enhancements beyond the predictions of the Clausius-Mossotti equation and other purely dipolar approximations. The magnitude of the enhancement depends upon the shape of the particles. A recently developed effective cluster model for spherical particles [Phys. Rev. B 42, 9319 (1990)] that treats a disordered suspension as a mixture, or mesosuspension, of isolated spheres and close-packed spherical clusters of arbitrary size is in excellent agreement with experiments on well-stirred suspensions of spheres over the entire accessible range of volume loading. In this paper, the effective cluster model is extended to be applicable to disordered suspensions of arbitrarily shaped conducting particles. Two physical parameters are used to characterize a general suspension: the angular average polarizability of an isolated particle, and the volume loading at closest packing of the suspension. Multipole interactions within the clusters are treated exactly. External particle-shape-dependent interactions between clusters and isolated particles are treated in the dipole approximation in two ways: explicitly, using the Clausius-Mossotti equation, and implicitly, using the Wiener equation. Both versions of the model are used to find the permittivity of a monodisperse suspension of conducting spheroids, for which the model parameters can be determined independently. The two versions are in good agreement when the axial ratio of the particles is not extreme. The Clausius-Mossotti version of the model yields a mesoscopic analogue of the dielectric virial expansion. It is limited to small volume loadings when the particles have an extremely nonspherical shape. The Wiener equation version of the model holds at all volume loadings for particles of arbitrary shape. Comparison of the two versions of the model leads to a simple physical interpretation of Wiener's equation. The models are compared with experiments of Kelly, Stenoien, and Isbell [J. Appl. Phys. 24, 258 (1953)] on aluminum and zinc particles in paraffin, with Nasuhoglu's experiments on iron particles in oil [Commun. Fac. Sci. Univ. Ankara 4, 108 (1952)], and with new X-band and Kα-band permittivity measurements on Ni-Cr alloy particles in a polyurethane binder.

Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: A new perspective on decoherence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ouyang, Wenjun; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu

2014-05-28

In this article, we consider the intrinsic entropy of Tully's fewest switches surface hopping (FSSH) algorithm (as estimated by the impurity of the density matrix) [J. Chem. Phys. 93, 1061 (1990)]. We show that, even for a closed system, the total impurity of a FSSH calculation increases in time (rather than stays constant). This apparent failure of the FSSH algorithm can be traced back to an incorrect, approximate treatment of the electronic coherence between wavepackets moving along different potential energy surfaces. This incorrect treatment of electronic coherence also prevents the FSSH algorithm from correctly describing wavepacket recoherences (which is amore » well established limitation of the FSSH method). Nevertheless, despite these limitations, the FSSH algorithm often predicts accurate observables because the electronic coherence density is modulated by a phase factor which varies rapidly in phase space and which often integrates to almost zero. Adding “decoherence” events on top of a FSSH calculation completely destroys the incorrect FSSH electronic coherence and effectively sets the Poincaré recurrence time for wavepacket recoherence to infinity; this modification usually increases FSSH accuracy (assuming there are no recoherences) while also offering long-time stability for trajectories. In practice, we show that introducing “decoherence” events does not change the total FSSH impurity significantly, but does lead to more accurate evaluations of the impurity of the electronic subsystem.« less

Exact exchange potential evaluated from occupied Kohn-Sham and Hartree-Fock solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cinal, M.; Holas, A.

2011-06-15

The reported algorithm determines the exact exchange potential v{sub x} in an iterative way using energy shifts (ESs) and orbital shifts (OSs) obtained with finite-difference formulas from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to v{sub x} and the latter for increments of ES and OS due to subsequent changes of v{sub x}. Thus, the need for solution of the differential equations for OSs, used by Kuemmel and Perdew [Phys. Rev. Lett. 90, 043004 (2003)], is bypassed. The iterated exchange potential, expressed in terms ofmore » ESs and OSs, is improved by modifying ESs at odd iteration steps and OSs at even steps. The modification formulas are related to the optimized-effective-potential equation (satisfied at convergence) written as the condition of vanishing density shift (DS). They are obtained, respectively, by enforcing its satisfaction through corrections to approximate OSs and by determining the optimal ESs that minimize the DS norm. The proposed method, successfully tested for several closed-(sub)shell atoms, from Be to Kr, within the density functional theory exchange-only approximation, proves highly efficient. The calculations using the pseudospectral method for representing orbitals give iterative sequences of approximate exchange potentials (starting with the Krieger-Li-Iafrate approximation) that rapidly approach the exact v{sub x} so that, for Ne, Ar, and Zn, the corresponding DS norm becomes less than 10{sup -6} after 13, 13, and 9 iteration steps for a given electron density. In self-consistent density calculations, orbital energies of 10{sup -4} hartree accuracy are obtained for these atoms after, respectively, 9, 12, and 12 density iteration steps, each involving just two steps of v{sub x} iteration, while the accuracy limit of 10{sup -6} to 10{sup -7} hartree is reached after 20 density iterations.« less

Theoretical Study of the Saturated Stage of a Relativistic Magnetron

DTIC Science & Technology

2008-11-30

mentioned that an earlier method to estimate the validity of a variational approximation had been given in Ref. [28], where Dexais, Anderson and Lasik ...Zemlyanaya. Phys. Rev. Lett. 80 (1998)5117. [28] M. Dexais. D. Anderson. M. Lasik . Phys. Rev. A 40 (1989) 2441. This research was supported in part by

Comparison of dust charging between orbital-motion-limited theory and particle-in-cell simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Delzanno, Gian Luca, E-mail: delzanno@lanl.gov; Tang, Xian-Zhu, E-mail: xtang@lanl.gov

The Orbital-Motion-Limited (OML) theory has been modified to predict the dust charge and the results were contrasted with the Whipple approximation [X. Z. Tang and G. L. Delzanno, Phys. Plasmas 21, 123708 (2014)]. To further establish its regime of applicability, in this paper, the OML predictions (for a non-electron-emitting, spherical dust grain at rest in a collisionless, unmagnetized plasma) are compared with particle-in-cell simulations that retain the absorption radius effect. It is found that for large dust grain radius r{sub d} relative to the plasma Debye length λ{sub D}, the revised OML theory remains a very good approximation as, formore » the parameters considered (r{sub d}/λ{sub D} ≤ 10, equal electron and ion temperatures), it yields the dust charge to within 20% accuracy. This is a substantial improvement over the Whipple approximation. The dust collected currents and energy fluxes, which remain the same in the revised and standard OML theories, are accurate to within 15%–30%.« less

Pre-sheath density drop induced by ion-neutral friction along plasma blobs and implications for blob velocities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furno, I.; Chabloz, V.; Fasoli, A.

2014-01-15

The pre-sheath density drop along the magnetic field in field-aligned, radially propagating plasma blobs is investigated in the TORPEX toroidal experiment [Fasoli et al., Plasma Phys. Controlled Fusion 52, 124020 (2010)]. Using Langmuir probes precisely aligned along the magnetic field, we measure the density n{sub se} at a poloidal limiter, where blobs are connected, and the upstream density n{sub 0} at a location half way to the other end of the blobs. The pre-sheath density drop n{sub se}/n{sub 0} is then computed and its dependence upon the neutral background gas pressure is studied. At low neutral gas pressures, the pre-sheathmore » density drop is ≈0.4, close to the value of 0.5 expected in the collisionless case. In qualitative agreement with a simple model, this value decreases with increasing gas pressure. No significant dependence of the density drop upon the radial distance into the limiter shadow is observed. The effect of reduced blob density near the limiter on the blob radial velocity is measured and compared with predictions from a blob speed-versus-size scaling law [Theiler et al., Phys. Rev. Lett. 103, 065001 (2009)].« less

Revised Thomas-Fermi approximation for singular potentials

NASA Astrophysics Data System (ADS)

Dufty, James W.; Trickey, S. B.

2016-08-01

Approximations for the many-fermion free-energy density functional that include the Thomas-Fermi (TF) form for the noninteracting part lead to singular densities for singular external potentials (e.g., attractive Coulomb). This limitation of the TF approximation is addressed here by a formal map of the exact Euler equation for the density onto an equivalent TF form characterized by a modified Kohn-Sham potential. It is shown to be a "regularized" version of the Kohn-Sham potential, tempered by convolution with a finite-temperature response function. The resulting density is nonsingular, with the equilibrium properties obtained from the total free-energy functional evaluated at this density. This new representation is formally exact. Approximate expressions for the regularized potential are given to leading order in a nonlocality parameter, and the limiting behavior at high and low temperatures is described. The noninteracting part of the free energy in this approximation is the usual Thomas-Fermi functional. These results generalize and extend to finite temperatures the ground-state regularization by R. G. Parr and S. Ghosh [Proc. Natl. Acad. Sci. U.S.A. 83, 3577 (1986), 10.1073/pnas.83.11.3577] and by L. R. Pratt, G. G. Hoffman, and R. A. Harris [J. Chem. Phys. 88, 1818 (1988), 10.1063/1.454105] and formally systematize the finite-temperature regularization given by the latter authors.

Chiral NNLOsat descriptions of nuclear multipole resonances within the random-phase approximation

NASA Astrophysics Data System (ADS)

Wu, Q.; Hu, B. S.; Xu, F. R.; Ma, Y. Z.; Dai, S. J.; Sun, Z. H.; Jansen, G. R.

2018-05-01

We study nuclear multipole resonances in the framework of the random-phase approximation by using the chiral potential NNLOsat. This potential includes two- and three-body terms that have been simultaneously optimized to low-energy nucleon-nucleon scattering data and selected nuclear structure data. Our main focuses have been the isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of the closed-shell nuclei, 4He, O 16 ,22 ,24 , and Ca,4840. These resonance modes have been widely observed in experiment. In addition, we use a renormalized chiral potential Vlow-k, based on the N3LO two-body potential by Entem and Machleidt [Phys. Rev. C 68, 041001 (2011), 10.1103/PhysRevC.68.041001]. This introduces a dependency on the cutoff parameter used in the normalization procedure as reported in previous works by other groups. While NNLOsat can reasonably reproduce observed multipole resonances, it is not possible to find a single cutoff parameter for the Vlow-k potential that simultaneously describes the different types of resonance modes. The sensitivity to the cutoff parameter can be explained by missing induced three-body forces in the calculations. Our results for neutron-rich O,2422 show a mixing nature of isoscalar and isovector resonances in the dipole channel at low energies. We predict that 22O and 24O have low-energy isoscalar quadrupole resonances at energies lower than 5 MeV.

Perturbation solutions of combustion instability problems

NASA Technical Reports Server (NTRS)

Googerdy, A.; Peddieson, J., Jr.; Ventrice, M.

1979-01-01

A method involving approximate modal analysis using the Galerkin method followed by an approximate solution of the resulting modal-amplitude equations by the two-variable perturbation method (method of multiple scales) is applied to two problems of pressure-sensitive nonlinear combustion instability in liquid-fuel rocket motors. One problem exhibits self-coupled instability while the other exhibits mode-coupled instability. In both cases it is possible to carry out the entire linear stability analysis and significant portions of the nonlinear stability analysis in closed form. In the problem of self-coupled instability the nonlinear stability boundary and approximate forms of the limit-cycle amplitudes and growth and decay rates are determined in closed form while the exact limit-cycle amplitudes and growth and decay rates are found numerically. In the problem of mode-coupled instability the limit-cycle amplitudes are found in closed form while the growth and decay rates are found numerically. The behavior of the solutions found by the perturbation method are in agreement with solutions obtained using complex numerical methods.

Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

PubMed

Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

2009-04-14

The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies.

PubMed

Zahariev, Federico; Levy, Mel

2017-01-12

A recent modification to the traditional Kohn-Sham method ( Levy , M. ; Zahariev , F. Phys. Rev. Lett. 2014 , 113 , 113002 ; Levy , M. ; Zahariev , F. Mol. Phys. 2016 , 114 , 1162 - 1164 ), which gives the ground-state energy as a direct sum of the occupied orbital energies, is discussed and its properties are numerically illustrated on representative atoms and ions. It is observed that current approximate density functionals tend to give surprisingly small errors for the highest occupied orbital energies that are obtained with the augmented potential. The appropriately shifted Kohn-Sham potential is the basic object within this direct-energy Kohn-Sham method and needs to be approximated. To facilitate approximations, several constraints to the augmented Kohn-Sham potential are presented.

Linear instability of compound liquid threads in the presence of surfactant

NASA Astrophysics Data System (ADS)

Ye, Han-yu; Yang, Li-jun; Fu, Qing-fei

2017-08-01

This paper investigates the linear instability of compound liquid threads in the presence of surfactant. The limitation of the one-dimensional approximation in previous work [Craster, Matar, and Papageorgiou, Phys. Fluids 15, 3409 (2003), 10.1063/1.1611879] is removed; hence the radial dependence of the axial velocity can be taken into account. Therefore both the stretching and the squeezing modes can be investigated. The disturbance growth rate is reduced with an increase of the dimensionless surface-tension gradient (whether in the stretching or squeezing mode). For the parameter range investigated, it is found that the squeezing mode is much more sensitive to the Marangoni effect than the stretching mode. The disturbance axial velocity and disturbance surfactant concentration for a typical case is investigated. It is found that the disturbance axial velocity is close to uniform in the stretching mode when the dimensionless surface-tension gradient and the wave number are small. In contrast, for wave numbers close to cutoff, or a large dimensionless surface-tension gradient, or in the squeezing mode, the disturbance axial velocity is not uniform. Analytical relations between growth rate and wave number valid in the long-wave limit are derived. In the stretching mode, the flow moves from an extension-dominated regime to a shear-dominated regime when β1+R σ β2 increases through 1 +R σ , where β1 and β2 are the dimensionless surface-tension gradient of the inner and outer interface, respectively, R is the radius ratio, and σ is the surface tension ratio. In the squeezing mode, whatever the values of β1 and β2, the flow is always in the shear-dominated regime. The expressions of the leading-order axial perturbation velocity in the long-wave limit are derived and they explain the applicability of one-dimensional models. It is found that the leading-order axial velocity in the extension-dominated regime is always uniform and one-dimensional models work well in this regime. For the shear-dominated regime, the leading-order axial velocity can be either nonuniform or close to uniform, depending on the ratio between the dimensionless surfactant diffusivity d1 and the Laplace number La : when d1≫La the velocity profile is close to uniform and one-dimensional models work well; otherwise the velocity profile is nonuniform and one-dimensional models fail.

Entropy Production of Entirely Diffusional Laplacian Transfer and the Possible Role of Fragmentation of the Boundaries

NASA Astrophysics Data System (ADS)

Karamanos, K.; Mistakidis, S. I.; Massart, T. J.; Mistakidis, I. S.

2015-06-01

The entropy production and the variational functional of a Laplacian diffusional field around the first four fractal iterations of a linear self-similar tree (von Koch curve) is studied analytically and detailed predictions are stated. In a next stage, these predictions are confronted with results from numerical resolution of the Laplace equation by means of Finite Elements computations. After a brief review of the existing results, the range of distances near the geometric irregularity, the so-called "Near Field", a situation never studied in the past, is treated exhaustively. We notice here that in the Near Field, the usual notion of the active zone approximation introduced by Sapoval et al. [M. Filoche and B. Sapoval, Transfer across random versus deterministic fractal interfaces, Phys. Rev. Lett. 84(25) (2000) 5776;1 B. Sapoval, M. Filoche, K. Karamanos and R. Brizzi, Can one hear the shape of an electrode? I. Numerical study of the active zone in Laplacian transfer, Eur. Phys. J. B. Condens. Matter Complex Syst. 9(4) (1999) 739-753.]2 is strictly inapplicable. The basic new result is that the validity of the active-zone approximation based on irreversible thermodynamics is confirmed in this limit, and this implies a new interpretation of this notion for Laplacian diffusional fields.

Slow-electron collisions with CO molecules in an exact-exchange plus parameter-free polarization model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, A.; Norcross, D.W.

1992-02-01

We report low-energy (0.001--10-eV) electron-CO scattering cross sections obtained using an exact-exchange (via a separable-exchange formulation) plus a parameter-free correlation-polarization model in the fixed-nuclei approximation (FNA). The differential, total, and momentum-transfer cross sections are reported for rotationally elastic, inelastic, and summed processes. To remove the limitations of the FNA with respect to the convergence of total and differential cross sections, the multipole-extracted-adiabatic-nuclei approximation is used. The position and width of the well-known {sup 2}{Pi} shape-resonance structure in the cross section around 2 eV are reproduced quite well; however, some discrepancy between theory and experiment in the magnitude of the totalmore » cross section in the resonance region exists. We also present results for {sup 2}{Pi} shape-resonance parameters as a function of internuclear separation. Differential-cross-section results agree well with the measurements of Tanaka, Srivastava, and Chutjian (J. Chem. Phys. 69, 5329 (1978)) but are about a factor of 2 larger than the results obtained by Jung {ital et} {ital al}. (J. Phys. B 15, 3535 (1982)) in the vicinity of the {sup 2}{Pi} resonance.« less

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

PubMed

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

Cooling a quantum oscillator: A useful analogy to understand laser cooling as a thermodynamical process

NASA Astrophysics Data System (ADS)

Freitas, Nahuel; Paz, Juan Pablo

2018-03-01

We analyze the lowest achievable temperature for a mechanical oscillator coupled with a quantum refrigerator composed of a parametrically driven system that is in contact with a bosonic reservoir where the energy is dumped. We show that the cooling of the oscillator (achieved by the resonant transport of its phonon excitations into the environment) is always stopped by a fundamental heating process that is dominant at sufficiently low temperatures. This process can be described as the nonresonant production of excitation pairs. This result is in close analogy with the recent study that showed that pair production is responsible for enforcing the validity of the dynamical version of the third law of thermodynamics [Phys. Rev. E 95, 012146 (2017), 10.1103/PhysRevE.95.012146]. Interestingly, we relate our model to the ones used to describe laser cooling of a single trapped ion reobtaining the correct limiting temperatures for the regimes of resolved and nonresolved sidebands. We show that the limiting temperature for laser cooling is achieved when the cooling transitions induced by the resonant transport of excitations from the motion into the electromagnetic environment is compensated by the heating transitions induced by the creation of phonon-photon pairs.

Cpmmw Spectroscopy of Rydberg States of Nitric Oxide

NASA Astrophysics Data System (ADS)

Barnum, Timothy J.; Saladrigas, Catherine A.; Grimes, David; Coy, Stephen; Eyler, Edward E.; Field, Robert W.

2016-06-01

The spectroscopy of Rydberg states of NO has a long history [1], stimulating both experimental and theoretical advances in our understanding of Rydberg structure and dynamics. The closed-shell ion-core (1Σ+) and small NO+ dipole moment result in regular patterns of Rydberg series in the Hund's case (d) limit, which are well-described by long-range electrostatic models (e.g., [2]). We will present preliminary data on the core-nonpenetrating Rydberg states of NO (orbital angular momentum, ℓ ≥ 3) collected by chirped-pulse millimeter-wave (CPmmW) spectroscopy. Our technique directly detects electronic free induction decay (FID) between Rydberg states with Δn* ≈ 1 in the region of n* ˜ 40-50, providing a large quantity (12 GHz bandwidth in a single shot) of high quality (resolution ˜ 350 kHz) spectra. Transitions between high-ℓ, core-nonpenetrating Rydberg states act as reporters on the subtle details of the ion-core electric structure. * * [1] Huber KP. Die Rydberg-Serien im Absorptions-spektrum des NO-Molekuuls. Helv. Phys. Acta 3, 929 (1961). * * [2] Biernacki DT, Colson SD, Eyler EE. Rotationally resolved double resonance spectra of NO Rydberg states near the first ionization limit. J. Chem. Phys. 88, 2099 (1988).

Towards apparent convergence in asymptotically safe quantum gravity

NASA Astrophysics Data System (ADS)

Denz, T.; Pawlowski, J. M.; Reichert, M.

2018-04-01

The asymptotic safety scenario in gravity is accessed within the systematic vertex expansion scheme for functional renormalisation group flows put forward in Christiansen et al. (Phys Lett B 728:114, 2014), Christiansen et al. (Phy Rev D 93:044036, 2016), and implemented in Christiansen et al. (Phys Rev D 92:121501, 2015) for propagators and three-point functions. In the present work this expansion scheme is extended to the dynamical graviton four-point function. For the first time, this provides us with a closed flow equation for the graviton propagator: all vertices and propagators involved are computed from their own flows. In terms of a covariant operator expansion the current approximation gives access to Λ , R, R^2 as well as R_{μ ν }^2 and higher derivative operators. We find a UV fixed point with three attractive and two repulsive directions, thus confirming previous studies on the relevance of the first three operators. In the infrared we find trajectories that correspond to classical general relativity and further show non-classical behaviour in some fluctuation couplings. We also find signatures for the apparent convergence of the systematic vertex expansion. This opens a promising path towards establishing asymptotically safe gravity in terms of apparent convergence.

Nonlinear theory of classical cylindrical Richtmyer-Meshkov instability for arbitrary Atwood numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Wan Hai; HEDPS and CAPT, Peking University, Beijing 100871; Ping Yu, Chang, E-mail: champion-yu@163.com

2014-06-15

A nonlinear theory is developed to describe the cylindrical Richtmyer-Meshkov instability (RMI) of an impulsively accelerated interface between incompressible fluids, which is based on both a technique of Padé approximation and an approach of perturbation expansion directly on the perturbed interface rather than the unperturbed interface. When cylindrical effect vanishes (i.e., in the large initial radius of the interface), our explicit results reproduce those [Q. Zhang and S.-I. Sohn, Phys. Fluids 9, 1106 (1996)] related to the planar RMI. The present prediction in agreement with previous simulations [C. Matsuoka and K. Nishihara, Phys. Rev. E 73, 055304(R) (2006)] leads usmore » to better understand the cylindrical RMI at arbitrary Atwood numbers for the whole nonlinear regime. The asymptotic growth rate of the cylindrical interface finger (bubble or spike) tends to its initial value or zero, depending upon mode number of the initial cylindrical interface and Atwood number. The explicit conditions, directly affecting asymptotic behavior of the cylindrical interface finger, are investigated in this paper. This theory allows a straightforward extension to other nonlinear problems related closely to an instable interface.« less

Enhanced target normal sheath acceleration based on the laser relativistic self-focusing

NASA Astrophysics Data System (ADS)

Zou, D. B.; Zhuo, H. B.; Yang, X. H.; Shao, F. Q.; Ma, Y. Y.; Yu, T. P.; Wu, H. C.; Yin, Y.; Ge, Z. Y.; Li, X. H.

2014-06-01

The enhanced target normal sheath acceleration of ions in laser target interaction via the laser relativistic self-focusing effect is investigated by theoretical analysis and particle-in-cell simulations. The temperature of the hot electrons in the underdense plasma is greatly increased due to the occurrence of resonant absorption, while the electron-betatron-oscillation frequency is close to its witnessed laser frequency [Pukhov et al., Phys. Plasma 6, 2847 (1999)]. While these hot electrons penetrate through the backside solid target, a stronger sheath electric field at the rear surface of the target is induced, which can accelerate the protons to a higher energy. It is also shown that the optimum length of the underdense plasma is approximately equal to the self-focusing distance.

Squashed Entanglement, k-Extendibility, Quantum Markov Chains, and Recovery Maps

NASA Astrophysics Data System (ADS)

Li, Ke; Winter, Andreas

2018-02-01

Squashed entanglement (Christandl and Winter in J. Math. Phys. 45(3):829-840, 2004) is a monogamous entanglement measure, which implies that highly extendible states have small value of the squashed entanglement. Here, invoking a recent inequality for the quantum conditional mutual information (Fawzi and Renner in Commun. Math. Phys. 340(2):575-611, 2015) greatly extended and simplified in various work since, we show the converse, that a small value of squashed entanglement implies that the state is close to a highly extendible state. As a corollary, we establish an alternative proof of the faithfulness of squashed entanglement (Brandão et al. Commun. Math. Phys. 306:805-830, 2011). We briefly discuss the previous and subsequent history of the Fawzi-Renner bound and related conjectures, and close by advertising a potentially far-reaching generalization to universal and functorial recovery maps for the monotonicity of the relative entropy.

Fixed points, stability, and intermittency in a shell model for advection of passive scalars

PubMed

Kockelkoren; Jensen

2000-08-01

We investigate the fixed points of a shell model for the turbulent advection of passive scalars introduced in Jensen, Paladin, and Vulpiani [Phys. Rev. A 45, 7214 (1992)]. The passive scalar field is driven by the velocity field of the popular Gledzer-Ohkitani-Yamada (GOY) shell model. The scaling behavior of the static solutions is found to differ significantly from Obukhov-Corrsin scaling straight theta(n) approximately k(-1/3)(n), which is only recovered in the limit where the diffusivity vanishes, D-->0. From the eigenvalue spectrum we show that any perturbation in the scalar will always damp out, i.e., the eigenvalues of the scalar are negative and are decoupled from the eigenvalues of the velocity. We estimate Lyapunov exponents and the intermittency parameters using a definition proposed by Benzi, Paladin, Parisi, and Vulpiani [J. Phys. A 18, 2157 (1985)]. The full model is found to be as chaotic as the GOY model, measured by the maximal Lyapunov exponent, but is more intermittent.

Non-linear theory of a cavitated plasma wake in a plasma channel for special applications and control

NASA Astrophysics Data System (ADS)

Thomas, Johannes; Kostyukov, Igor Yu.; Pronold, Jari; Golovanov, Anton; Pukhov, Alexander

2016-05-01

We introduce a complete semi-analytical model for a cavitated electron wake driven by an electron beam in a radially inhomogeneous plasma. The electron response to the driver, dynamics of electrons in a thin sheath surrounding the cavity, as well as accelerating and focusing fields inside the cavity are calculated in the quasistatic approximation. Our theory holds for arbitrary radial density profiles and reduces to known models in the limit of a homogeneous plasma. A free-propagating blow-out in an evacuated channel experiences longitudinal squeezing, qualitatively the same as observed in particle-in-cell simulations for the laser pulse-driven case [Pukhov et al., Phys. Rev. Lett. 113, 245003 (2014)]. Our model also permits qualitative interpretation of the earlier observed cancellation of the focusing gradient in the cavity [Pukhov et al., Phys. Rev. Lett. 113, 245003 (2014)]. In this work, we show the underlying mechanism that causes the radial fields in the vacuum part of a channel to become defocussing.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Jianjun; Wang Jianji; Stell, George

2006-10-28

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying themore » solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.« less

Vaporization of irradiated droplets

NASA Astrophysics Data System (ADS)

Armstrong, R. L.; O'Rourke, P. J.; Zardecki, A.

1986-11-01

The vaporization of a spherically symmetric liquid droplet subject to a high-intensity laser flux is investigated on the basis of a hydrodynamic description of the system composed of the vapor and ambient gas. In the limit of the convective vaporization, the boundary conditions at the fluid-gas interface are formulated by using the notion of a Knudsen layer in which translational equilibrium is established. This leads to approximate jump conditions at the interface. For homogeneous energy deposition, the hydrodynamic equations are solved numerically with the aid of the CON1D computer code (``CON1D: A computer program for calculating spherically symmetric droplet combustion,'' Los Alamos National Laboratory Report No. LA-10269-MS, December, 1984), based on the implict continuous-fluid Eulerian (ICE) [J. Comput. Phys. 8, 197 (1971)] and arbitrary Lagrangian-Eulerian (ALE) [J. Comput. Phys. 14, 1227 (1974)] numerical mehtods. The solutions exhibit the existence of two shock waves propagating in opposite directions with respect to the contact discontinuity surface that separates the ambient gas and vapor.

Tangent map intermittency as an approximate analysis of intermittency in a high dimensional fully stochastic dynamical system: The Tangled Nature model.

PubMed

Diaz-Ruelas, Alvaro; Jeldtoft Jensen, Henrik; Piovani, Duccio; Robledo, Alberto

2016-12-01

It is well known that low-dimensional nonlinear deterministic maps close to a tangent bifurcation exhibit intermittency and this circumstance has been exploited, e.g., by Procaccia and Schuster [Phys. Rev. A 28, 1210 (1983)], to develop a general theory of 1/f spectra. This suggests it is interesting to study the extent to which the behavior of a high-dimensional stochastic system can be described by such tangent maps. The Tangled Nature (TaNa) Model of evolutionary ecology is an ideal candidate for such a study, a significant model as it is capable of reproducing a broad range of the phenomenology of macroevolution and ecosystems. The TaNa model exhibits strong intermittency reminiscent of punctuated equilibrium and, like the fossil record of mass extinction, the intermittency in the model is found to be non-stationary, a feature typical of many complex systems. We derive a mean-field version for the evolution of the likelihood function controlling the reproduction of species and find a local map close to tangency. This mean-field map, by our own local approximation, is able to describe qualitatively only one episode of the intermittent dynamics of the full TaNa model. To complement this result, we construct a complete nonlinear dynamical system model consisting of successive tangent bifurcations that generates time evolution patterns resembling those of the full TaNa model in macroscopic scales. The switch from one tangent bifurcation to the next in the sequences produced in this model is stochastic in nature, based on criteria obtained from the local mean-field approximation, and capable of imitating the changing set of types of species and total population in the TaNa model. The model combines full deterministic dynamics with instantaneous parameter random jumps at stochastically drawn times. In spite of the limitations of our approach, which entails a drastic collapse of degrees of freedom, the description of a high-dimensional model system in terms of a low-dimensional one appears to be illuminating.

Surface waves on multilayer hyperbolic metamaterials: Operator approach to effective medium approximation

NASA Astrophysics Data System (ADS)

Popov, Vladislav; Lavrinenko, Andrei V.; Novitsky, Andrey

2018-03-01

In this paper, we elaborate on the operator effective medium approximation developed recently in Popov et al. [Phys. Rev. B 94, 085428 (2016), 10.1103/PhysRevB.94.085428] to get insight into the surface polariton excitation at the interface of a multilayer hyperbolic metamaterial (HMM). In particular, we find that HMMs with bilayer unit cells support the TE- and TM-polarized surface waves beyond the Maxwell Garnett approximation due to the spatial dispersion interpreted as effective magnetoelectric coupling. The latter is also responsible for the dependence of surface wave propagation on the order of layers in the unit cell. Elimination of the magnetoelectric coupling in three-layer unit cells complying with inversion symmetry restores the qualitative regularity of the Maxwell Garnett approximation, as well as strongly suppresses the influence of the order of layers in the unit cell.

Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement

NASA Astrophysics Data System (ADS)

Tran, Fabien; Ehsan, Sohaib; Blaha, Peter

2018-02-01

Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995), 10.1103/PhysRevA.51.1944], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010), 10.1103/PhysRevB.82.115106] to calculate the band gap in solids was shown to be much more accurate than the common local density approximation (LDA) and generalized gradient approximation (GGA). The main feature of the GLLB-SC potential (SC stands for solid and correlation) is to lead to a nonzero derivative discontinuity that can be conveniently calculated and then added to the Kohn-Sham band gap for a comparison with the experimental band gap. In this work, a thorough comparison of GLLB-SC with other methods, e.g., the modified Becke-Johnson (mBJ) potential [Tran and Blaha, Phys. Rev. Lett. 102, 226401 (2009), 10.1103/PhysRevLett.102.226401], for electronic, magnetic, and density-related properties is presented. It is shown that for the band gap, GLLB-SC does not perform as well as mBJ for systems with a small band gap and strongly correlated systems, but is on average of similar accuracy as hybrid functionals. The results on itinerant metals indicate that GLLB-SC overestimates significantly the magnetic moment (much more than mBJ does), but leads to excellent results for the electric field gradient, for which mBJ is in general not recommended. In the aim of improving the results, variants of the GLLB-SC potential are also tested.

Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions.

PubMed

Liu, Jian; Miller, William H

2006-12-14

The thermal Gaussian approximation (TGA) recently developed by Frantsuzov et al. [Chem. Phys. Lett. 381, 117 (2003)] has been demonstrated to be a practical way for approximating the Boltzmann operator exp(-betaH) for multidimensional systems. In this paper the TGA is combined with semiclassical (SC) initial value representations (IVRs) for thermal time correlation functions. Specifically, it is used with the linearized SC-IVR (LSC-IVR, equivalent to the classical Wigner model), and the "forward-backward semiclassical dynamics" approximation developed by Shao and Makri [J. Phys. Chem. A 103, 7753 (1999); 103, 9749 (1999)]. Use of the TGA with both of these approximate SC-IVRs allows the oscillatory part of the IVR to be integrated out explicitly, providing an extremely simple result that is readily applicable to large molecular systems. Calculation of the force-force autocorrelation for a strongly anharmonic oscillator demonstrates its accuracy, and calculation of the velocity autocorrelation function (and thus the diffusion coefficient) of liquid neon demonstrates its applicability.

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

Statistical mechanical theory for steady state systems. VI. Variational principles

NASA Astrophysics Data System (ADS)

Attard, Phil

2006-12-01

Several variational principles that have been proposed for nonequilibrium systems are analyzed. These include the principle of minimum rate of entropy production due to Prigogine [Introduction to Thermodynamics of Irreversible Processes (Interscience, New York, 1967)], the principle of maximum rate of entropy production, which is common on the internet and in the natural sciences, two principles of minimum dissipation due to Onsager [Phys. Rev. 37, 405 (1931)] and to Onsager and Machlup [Phys. Rev. 91, 1505 (1953)], and the principle of maximum second entropy due to Attard [J. Chem.. Phys. 122, 154101 (2005); Phys. Chem. Chem. Phys. 8, 3585 (2006)]. The approaches of Onsager and Attard are argued to be the only viable theories. These two are related, although their physical interpretation and mathematical approximations differ. A numerical comparison with computer simulation results indicates that Attard's expression is the only accurate theory. The implications for the Langevin and other stochastic differential equations are discussed.

Self-consistent Langmuir waves in resonantly driven thermal plasmas

NASA Astrophysics Data System (ADS)

Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.

2007-12-01

The longitudinal dynamics of a resonantly driven Langmuir wave are analyzed in the limit that the growth of the electrostatic wave is slow compared to the bounce frequency. Using simple physical arguments, the nonlinear distribution function is shown to be nearly invariant in the canonical particle action, provided both a spatially uniform term and higher-order spatial harmonics are included along with the fundamental in the longitudinal electric field. Requirements of self-consistency with the electrostatic potential yield the basic properties of the nonlinear distribution function, including a frequency shift that agrees closely with driven, electrostatic particle simulations over a range of temperatures. This extends earlier work on nonlinear Langmuir waves by Morales and O'Neil [G. J. Morales and T. M. O'Neil, Phys. Rev. Lett. 28, 417 (1972)] and Dewar [R. L. Dewar, Phys. Plasmas 15, 712 (1972)], and could form the basis of a reduced kinetic treatment of plasma dynamics for accelerator applications or Raman backscatter.

Testing validity of the Kirkwood approximation using an extended Sznajd model

NASA Astrophysics Data System (ADS)

Timpanaro, André M.; Galam, Serge

2015-12-01

We revisit the deduction of the exit probability of the one-dimensional Sznajd model through the Kirkwood approximation [F. Slanina et al., Europhys. Lett. 82, 18006 (2008), 10.1209/0295-5075/82/18006]. This approximation is peculiar in that, in spite of the agreement with simulation results [F. Slanina et al., Europhys. Lett. 82, 18006 (2008), 10.1209/0295-5075/82/18006; R. Lambiotte and S. Redner, Europhys. Lett. 82, 18007 (2008), 10.1209/0295-5075/82/18007; A. M. Timpanaro and C. P. C. Prado, Phys. Rev. E 89, 052808 (2014), 10.1103/PhysRevE.89.052808], the hypothesis about the correlation lengths behind it are inconsistent and fixing these inconsistencies leads to the same results as a simple mean field. We use an extended version of the Sznajd model to test the Kirkwood approximation in a wider context. This model includes the voter, Sznajd, and "United we stand, divided we fall" models [R. A. Holley and T. M. Liggett, Ann. Prob. 3, 643 (1975), 10.1214/aop/1176996306; K. Sznajd-Weron and J. Sznajd, Int. J. Mod. Phys. C 11, 1157 (2000), 10.1142/S0129183100000936] as different parameter combinations, meaning that some analytical results from these models can be used to evaluate the performance of the Kirkwood approximation. We also compare the predicted exit probability with simulation results for networks with 103 sites. The results show clearly the regions in parameter space where the approximation gives accurate predictions, as well as where it starts failing, leading to a better understanding of its reliability.

Three-dimensional simulations of plasma turbulence in the RFX-mod scrape-off layer and comparison with experimental measurements

NASA Astrophysics Data System (ADS)

Riva, Fabio; Vianello, Nicola; Spolaore, Monica; Ricci, Paolo; Cavazzana, Roberto; Marrelli, Lionello; Spagnolo, Silvia

2018-02-01

The tokamak scrape-off layer (SOL) plasma dynamics is investigated in a circular limiter configuration with a low edge safety factor. Focusing on the experimental parameters of two ohmic tokamak inner-wall limited plasma discharges in RFX-mod [Sonato et al., Fusion Eng. Des. 74, 97 (2005)], nonlinear SOL plasma simulations are performed with the GBS code [Ricci et al., Plasma Phys. Controlled Fusion 54, 124047 (2012)]. The numerical results are compared with the experimental measurements, assessing the reliability of the GBS model in describing the RFX-mod SOL plasma dynamics. It is found that the simulations are able to quantitatively reproduce the RFX-mod experimental measurements of the electron plasma density, electron temperature, and ion saturation current density (jsat) equilibrium profiles. Moreover, there are indications that the turbulent transport is driven by the same instability in the simulations and in the experiment, with coherent structures having similar statistical properties. On the other hand, it is found that the simulation results are not able to correctly reproduce the floating potential equilibrium profile and the jsat fluctuation level. It is likely that these discrepancies are, at least in part, related to simulating only the tokamak SOL region, without including the plasma dynamics inside the last close flux surface, and to the limits of applicability of the drift approximation. The turbulence drive is then identified from the nonlinear simulations and with the linear theory. It results that the inertial drift wave is the instability driving most of the turbulent transport in the considered discharges.

Energy limit in cyclotron autoresonance acceleration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, C.; Hirshfield, J.L.

1995-03-01

A multimegawatt gyroharmonic converter depends critically on the parameters of a spatiotemporally modulated gyrating electron beam prepared using a cyclotron autoresonance accelerator (CARA). This paper extends a prior analysis of CARA [B. Hafizi, P. Sprangle, and J. L. Hirshfield, Phys. Rev. E 50, 3077 (1994)] to identify an approximate constant of the motion and, therefore, to give limits to the beam energy from CARA that can be utilized in a harmonic converter. It is also shown that particles are strongly phase trapped during acceleration in CARA and thus are insensitive to deviations from exact autoresonance. This fact could simplify constructionmore » of the up-tapered guide magnetic field in the device and augurs well for production of high-quality multimegawatt beams using CARA.« less

Spin foam propagator: A new perspective to include the cosmological constant

NASA Astrophysics Data System (ADS)

Han, Muxin; Huang, Zichang; Zipfel, Antonia

2018-04-01

In recent years, the calculation of the first nonvanishing order of the metric 2-point function or graviton propagator in a semiclassical limit has evolved as a standard test for the credibility of a proposed spin foam model. The existing results of spin foam graviton propagators rely heavily on the so-called double scaling limit where spins j are large and the Barbero-Immirzi parameter γ is small such that the area A ∝j γ is approximately constant. However, it seems that this double scaling limit is bound to break down in models including a cosmological constant. We explore this in detail for the recently proposed model [7 H. M. Haggard, M. Han, W. Kaminski, and A. Riello, Nucl. Phys. B900, 1 (2015), 10.1016/j.nuclphysb.2015.08.023.] by Haggard, Han, Kaminski, and Riello and discuss alternative definitions of a graviton propagator, in which the double scaling limit can be avoided.

The nonrelativistic limit of (central-extended) Poincaré group and some consequences for quantum actualization

NASA Astrophysics Data System (ADS)

Ardenghi, Juan S.; Castagnino, M.; Campoamor-Stursberg, R.

2009-10-01

The nonrelativistic limit of the centrally extended Poincaré group is considered and their consequences in the modal Hamiltonian interpretation of quantum mechanics are discussed [O. Lombardi and M. Castagnino, Stud. Hist. Philos. Mod. Phys 39, 380 (2008); J. Phys, Conf. Ser. 128, 012014 (2008)]. Through the assumption that in quantum field theory the Casimir operators of the Poincaré group actualize, the nonrelativistic limit of the latter group yields to the actualization of the Casimir operators of the Galilei group, which is in agreement with the actualization rule of previous versions of modal Hamiltonian interpretation [Ardenghi et al., Found. Phys. (submitted)].

Superconductivity from strong repulsive interactions in the two-dimensional Hubbard model

NASA Astrophysics Data System (ADS)

Sarasua, L. G.

2011-10-01

In this work, we study superconductivity in the strong coupling limit of the two-dimensional Hubbard model using a generalization of the Hubbard-I approximation. The results are compared with those obtained by Beenen and Edwards with the two-pole method of Roth, revealing a qualitative agreement between the two approaches. The effect of the hopping parameter t' between next-nearest neighbour sites on the critical temperature is considered. It is shown that the present approach reproduces the relation between t' and the maximum Tc in high temperature superconductors reported by Pavarini et al (2001 Phys. Rev. Lett. 87 047003).

Gyro-Landau fluid models for toroidal geometry

NASA Astrophysics Data System (ADS)

Waltz, R. E.; Dominguez, R. R.; Hammett, G. W.

1992-10-01

Gyro-Landau fluid model equations provide first-order time advancement for a limited number of moments of the gyrokinetic equation, while approximately preserving the effects of the gyroradius averaging and Landau damping. This paper extends the work of Hammett and Perkins [Phys. Rev. Lett. 64, 3019 (1990)] for electrostatic motion parallel to the magnetic field and E×B motion to include the gyroaveraging linearly and the curvature drift motion. The equations are tested by comparing the ion-temperature-gradient mode linear growth rates for the model equations with those of the exact gyrokinetic theory over a full range of parameters.

Random-walk approach to the d -dimensional disordered Lorentz gas

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2008-02-01

A correlated random walk approach to diffusion is applied to the disordered nonoverlapping Lorentz gas. By invoking the Lu-Torquato theory for chord-length distributions in random media [J. Chem. Phys. 98, 6472 (1993)], an analytic expression for the diffusion constant in arbitrary number of dimensions d is obtained. The result corresponds to an Enskog-like correction to the Boltzmann prediction, being exact in the dilute limit, and better or nearly exact in comparison to renormalized kinetic theory predictions for all allowed densities in d=2,3 . Extensive numerical simulations were also performed to elucidate the role of the approximations involved.

Formation of molecules in an expanding Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Yurovsky, Vladimir; Ben-Reuven, Abraham

2004-05-01

A mean field theory [1] is extended to an inhomogeneous case of expanding hybrid atom-molecule Bose-Einstein condensates. This theory is applied to the recent MPI experiments [2] on ^87Rb demonstrating the formation of ultracold molecules due to Feshbach resonance. The subsequent dissociation of the molecules is treated using a non-mean-field parametric approximation [3]. The latter method is also used in determining optimal conditions for the formation of molecular BEC. [1] V. A. Yurovsky, A. Ben-Reuven, P. S. Julienne and C. J. Williams, Phys. Rev. A 60, R765 (1999); Phys. Rev. A 62, 043605 (2000). [2] S. Dürr, T. Volz, A. Marte, and G. Rempe, Phys. Rev. Lett. 92, 020406 (2004). [3] V. A. Yurovsky and A. Ben-Reuven, Phys. Rev. A 67, 043611 (2003).

Inclusive breakup calculations in angular momentum basis: Application to 7Li+58Ni

NASA Astrophysics Data System (ADS)

Lei, Jin

2018-03-01

The angular momentum basis method is introduced to solve the inclusive breakup problem within the model proposed by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985), 10.1103/PhysRevC.32.431]. This method is based on the geometric transformation between different Jacobi coordinates, in which the particle spins can be included in a natural and efficient way. To test the validity of this partial wave expansion method, a benchmark calculation is done comparing with the one given by Lei and Moro [Phys. Rev. C 92, 044616 (2015), 10.1103/PhysRevC.92.044616]. In addition, using the distorted-wave Born approximation version of the IAV model, applications to 7Li+58Ni reactions at energies around Coulomb barrier are presented and compared with available data.

Reply to "Comment on 'Defocusing complex short-pulse equation and its multi-dark-soliton solution' ".

PubMed

Feng, Bao-Feng; Ling, Liming; Zhu, Zuonong

2017-08-01

Our paper [Phys. Rev. E 93, 052227 (2016)PREHBM2470-004510.1103/PhysRevE.93.052227], proposing an integrable model for the propagation of ultrashort pulses, has recently received a Comment by Youssoufa et al. [Phys. Rev. E 96, 026201 (2017)10.1103/PhysRevE.96.026201] about a possible flaw in its derivation. We point out that their claim is incorrect since we have stated explicitly that a term is neglected to derive our model equation in our paper. Furthermore, the integrable model is validated by comparing with the normalized Maxwell equation and other known integrable models. Moreover, we show that a similar approximation has to be performed in deriving the same integrable equation as explained in the Comment.

Cluster properties of the one-dimensional lattice gas: the microscopic meaning of grand potential.

PubMed

Fronczak, Agata

2013-02-01

Using a concrete example, we demonstrate how the combinatorial approach to a general system of particles, which was introduced in detail in an earlier paper [Fronczak, Phys. Rev. E 86, 041139 (2012)], works and where this approach provides a genuine extension of results obtained through more traditional methods of statistical mechanics. We study the cluster properties of a one-dimensional lattice gas with nearest-neighbor interactions. Three cases (the infinite temperature limit, the range of finite temperatures, and the zero temperature limit) are discussed separately, yielding interesting results and providing alternative proof of known results. In particular, the closed-form expression for the grand partition function in the zero temperature limit is obtained, which results in the nonanalytic behavior of the grand potential, in accordance with the Yang-Lee theory.

Magnetic contributions in Bekenstein type models

NASA Astrophysics Data System (ADS)

Kraiselburd, Lucila; Castillo, Florencia L.; Mosquera, Mercedes E.; Vucetich, Héctor

2018-02-01

In this work, we analyze the spatial and time variation of the fine structure constant (α ) upon the theoretical framework developed by Bekenstein (Phys. Rev. D 66, 123514 (2002), 10.1103/PhysRevD.66.123514). We have computed the field ψ related to α at first order of the weak-field approximation and have also improved the estimation of the nuclear magnetic energy and, therefore, their contributions to the source term in the equation of motion of ψ . We obtained that the results are similar to the ones published in L. Kraiselburd and H. Vucetich, Int. J. Mod. Phys. E 20, 101 (2011) which were computed using the zero order of the approximation, showing that one can neglect the first order contribution to the variation of the fine structure constant. Through the comparison between our theoretical results and the observational data of the Eötvös-type experiments or the time variation of α over the cosmological time scale, we set constraints on the free parameter of the Bekenstein model, namely the Bekenstein length.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, R.W.; Nevins, W.M.; Smith, G.R.

Electron cyclotron (EC) power has technological and physics advantages for heating and current drive in a tokamak reactor, and advances in source development make it credible for applications in ITER. Strong single pass absorption makes heating to ignition particularly simple. The optimized EC current drive (ECCD) efficiency ({l_angle}n{r_angle}IR/P) shows a linear temperature scaling at temperatures up to {approximately} 15 keV. For temperatures above 30 keV, the efficiency saturates at approximately 0.3{center_dot}10{sup 20} A/(m{sup 2}W) for a frequency of 220 GHz in an ITER target plasma with toroidal field of 6 T, due primarily to harmonic overlap [G.R. Smith et al.,more » Phys. Fluids 30 3633 (1987)] and to a lesser extent due to limitations arising from relativistic effects [N.J. Fisch, Phys. Rev. A 24 3245 (1981)]. The same efficiency can also be obtained at 170 GHz for the same plasma equilibrium except that the magnetic field is reduced to (170/220) {times} 6 T = 4.6 T. The ECCD efficiencies are obtained with the comprehensive 3D, bounce-averaged Fokker-Planck CQL3D codes [R.W. Harvey and M.G. McCoy, Proc. IAEA TCM/Advances in Simulation and Modeling in Thermonuclear Plasmas 1992, Montreal], and BANDIT3D [M.R. O`Brien, M. Cox, C.D. Warrick, and F. S. Zaitsev, ibid.].« less

Fully relativistic B-spline R-matrix calculations for electron collisions with xenon

NASA Astrophysics Data System (ADS)

Bartschat, Klaus; Zatsarinny, Oleg

2009-05-01

We have applied our recently developed fully relativistic Dirac B-spline R-matrix (DBSR) code [1] to calculate electron scattering from xenon atoms. Results from a 31-state close-coupling model for the excitation function of the metastable (5p^5 6s) J=0,2 states show excellent agreement with experiment [2], thereby presenting a significant improvement over the most sophisticated previous Breit-Pauli calculations [3,4]. This allows for a detailed and reliable analysis of the resonance structure. The same model is currently being used to calculate electron-impact excitation from the metastable J=2 state. The results will be compared with recent experimental data [5] and predictions from other theoretical models [6,7]. [1] O. Zatsarinny and K. Bartschat, Phys. Rev. A 77 (2008) 062701. [2] S. J. Buckman et al., J. Phys. B 16 (1983) 4219. [3] A. N. Grum-Grzhimailo and K. Bartschat, J. Phys. B 35 (2002) 3479. [4] M. Allan et al., Phys. Rev. A 74 (2006) 030701(R). [5] R. O. Jung et al., Phys. Rev. A 72 (2005) 022723. [6] R. Srivastava et al., Phys. Rev. A 74 (2006) 012715. [7] J. Jiang et al., J. Phys. B 41 (2008) 245204.

Letter to the Editor on 'Single-Arc IMRT?'.

PubMed

Otto, Karl

2009-04-21

In the note 'Single Arc IMRT?' (Bortfeld and Webb 2009 Phys. Med. Biol. 54 N9-20), Bortfeld and Webb present a theoretical investigation of static gantry IMRT (S-IMRT), single-arc IMRT and tomotherapy. Based on their assumptions they conclude that single-arc IMRT is inherently limited in treating complex cases without compromising delivery efficiency. Here we present an expansion of their work based on the capabilities of the Varian RapidArc single-arc IMRT system. Using the same theoretical framework we derive clinically deliverable single-arc IMRT plans based on these specific capabilities. In particular, we consider the range of leaf motion, the ability to rapidly and continuously vary the dose rate and the choice of collimator angle used for delivery. In contrast to the results of Bortfeld and Webb, our results show that single-arc IMRT plans can be generated that closely match the theoretical optimum. The disparity in the results of each investigation emphasizes that the capabilities of the delivery system, along with the ability of the optimization algorithm to exploit those capabilities, are of particular importance in single-arc IMRT. We conclude that, given the capabilities available with the RapidArc system, single-arc IMRT can produce complex treatment plans that are delivered efficiently (in approximately 2 min).

Feedback control of an interacting Bose-Einstein condensate using phase-contrast imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szigeti, S. S.; Hush, M. R.; Carvalho, A. R. R.

2010-10-15

The linewidth of an atom laser is limited by density fluctuations in the Bose-Einstein condensate (BEC) from which the atom laser beam is outcoupled. In this paper we show that a stable spatial mode for an interacting BEC can be generated using a realistic control scheme that includes the effects of the measurement backaction. This model extends the feedback theory, based on a phase-contrast imaging setup, presented by Szigeti, Hush, Carvalho, and Hope [Phys. Rev. A 80, 013614 (2009)]. In particular, it is applicable to a BEC with large interatomic interactions and solves the problem of inadequacy of the mean-fieldmore » (coherent state) approximation by utilizing a fixed number state approximation. Our numerical analysis shows the control to be more effective for a condensate with a large nonlinearity.« less

Finite barrier corrections to the PGH solution of Kramers' turnover theory

NASA Astrophysics Data System (ADS)

Pollak, Eli; Ianconescu, Reuven

2014-04-01

Kramers [Physica 7, 284 (1940)], in his seminal paper, derived expressions for the rate of crossing a barrier in the underdamped limit of weak friction and the moderate to strong friction limit. The challenge of obtaining a uniform expression for the rate, valid for all damping strengths is known as Kramers turnover theory. Two different solutions have been presented. Mel'nikov and Meshkov [J. Chem. Phys. 85, 1018 (1986)] (MM) considered the motion of the particle, treating the friction as a perturbation parameter. Pollak, Grabert, and Hänggi [J. Chem. Phys. 91, 4073 (1989)] (PGH), considered the motion along the unstable mode which is separable from the bath in the barrier region. In practice, the two theories differ in the way an energy loss parameter is estimated. In this paper, we show that previous numerical attempts to resolve the quality of the two approaches were incomplete and that at least for a cubic potential with Ohmic friction, the quality of agreement of both expressions with numerical simulation is similar over a large range of friction strengths and temperatures. Mel'nikov [Phys. Rev. E 48, 3271 (1993)], in a later paper, improved his theory by introducing finite barrier corrections. In this paper we note that previous numerical tests of the finite barrier corrections were also incomplete. They did not employ the exact rate expression, but a harmonic approximation to it. The central part of this paper, is to include finite barrier corrections also within the PGH formalism. Tests on a cubic potential demonstrate that finite barrier corrections significantly improve the agreement of both MM and PGH theories when compared with numerical simulations.

Scanning Gate Microscopy on a Quantum Hall Interferometer

NASA Astrophysics Data System (ADS)

Martins, Frederico; Hackens, Benoit; Dutu, Augustin; Bayot, Vincent; Sellier, Hermann; Huant, Serge; Desplanque, Ludovic; Wallart, Xavier; Pala, Marco

2010-03-01

We perform scanning gate microscopy (SGM) experiments [1] at very low temperature (down to 100 mK) in the Quantum Hall regime on a mesoscopic quantum ring (QR) patterned in an InGaAs/InAlAs heterostructure. Close to integer filling factors ν=6, 8 and 10,the magnetoresistance of the QR is decorated with fast periodic oscillations, with a magnetic field period close to AB/ν, where AB is the Aharonov-Bohm period. We analyze the data in terms of electron tunneling between edge states trapped inside the QR and those transmitted through the QR openings [2]. SGM images reveal that the tip-induced perturbation of the electron confining potential gives rise to a rich pattern of narrow and wide concentric conductance fringes in the vicinity of the QR. [1] F. Martins et al. Phys. Rev. Lett. 99 136807 (2007); B. Hackens et al. Nat. Phys. 2 826 (2006). [2] B. Rosenow and B. I. Halperin, Phys. Rev. Lett. 98, 106801 (2007).

Convergent close-coupling calculations of positron-magnesium scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savage, Jeremy S.; Fursa, Dmitry V.; Bray, Igor

2011-06-15

The single-center convergent close-coupling method has been applied to positron-magnesium scattering at incident energies from 0.01 to 100 eV. Cross sections are presented for elastic scattering and excitation of 3 {sup 1}P, as well as for the total ionization and total scattering processes. We also provide an estimate of the positronium formation cross section. The results agree very well with the measurements of the total cross section by Stein et al. [Nucl. Instrum. Methods Phys. Res. Sect. B 143, 68 (1998)], and consistent with the positronium formation measurements of Surdutovich et al. [Phys. Rev. A 68, 022709 (2003)] for positronmore » energies above the ionization threshold. For energies below the positronium formation threshold (0.8 eV) we find a large P-wave resonance at 0.17 eV. A similar resonance behavior was found by Mitroy and Bromley [Phys. Rev. Lett. 98, 173001 (2007)] at an energy of 0.1 eV.« less

The electric field in capacitively coupled RF discharges: a smooth step model that includes thermal and dynamic effects

NASA Astrophysics Data System (ADS)

Brinkmann, Ralf Peter

2015-12-01

The electric field in radio-frequency driven capacitively coupled plasmas (RF-CCP) is studied, taking thermal (finite electron temperature) and dynamic (finite electron mass) effects into account. Two dimensionless numbers are introduced, the ratios ε ={λ\\text{D}}/l of the electron Debye length {λ\\text{D}} to the minimum plasma gradient length l (typically the sheath thickness) and η ={ω\\text{RF}}/{ω\\text{pe}} of the RF frequency {ω\\text{RF}} to the electron plasma frequency {ω\\text{pe}} . Assuming both numbers small but finite, an asymptotic expansion of an electron fluid model is carried out up to quadratic order inclusively. An expression for the electric field is obtained which yields (i) the space charge field in the sheath, (ii) the generalized Ohmic and ambipolar field in the plasma, and (iii) a smooth interpolation for the transition in between. The new expression is a direct generalization of the Advanced Algebraic Approximation (AAA) proposed by the same author (2009 J. Phys. D: Appl. Phys. 42 194009), which can be recovered for η \\to 0 , and of the established Step Model (SM) by Godyak (1976 Sov. J. Plasma Phys. 2 78), which corresponds to the simultaneous limits η \\to 0 , ε \\to 0 . A comparison of the hereby proposed Smooth Step Model (SSM) with a numerical solution of the full dynamic problem proves very satisfactory.

Final Report for "Tech-X Corporation work for the SciDAC Center for Simulation of RF Wave Interactions with Magnetohydrodynamics (SWIM)"

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins, Thomas G.; Kruger, Scott E.

Work carried out by Tech-X Corporation for the DoE SciDAC Center for Simulation of RF Wave Interactions with Magnetohydrodynamics (SWIM; U.S. DoE Office of Science Award Number DE-FC02-06ER54899) is summarized and is shown to fulfil the project objectives. The Tech-X portion of the SWIM work focused on the development of analytic and computational approaches to study neoclassical tearing modes and their interaction with injected electron cyclotron current drive. Using formalism developed by Hegna, Callen, and Ramos [Phys. Plasmas 16, 112501 (2009); Phys. Plasmas 17, 082502 (2010); Phys. Plasmas 18, 102506 (2011)], analytic approximations for the RF interaction were derived andmore » the numerical methods needed to implement these interactions in the NIMROD extended MHD code were developed. Using the SWIM IPS framework, NIMROD has successfully coupled to GENRAY, an RF ray tracing code; additionally, a numerical control system to trigger the RF injection, adjustment, and shutdown in response to tearing mode activity has been developed. We discuss these accomplishments, as well as prospects for ongoing future research that this work has enabled (which continue in a limited fashion under the SciDAC Center for Extended Magnetohydrodynamic Modeling (CEMM) project and under a baseline theory grant). Associated conference presentations, published articles, and publications in progress are also listed.« less

Profile modifications in laser-driven temperature fronts using flux-limiters and delocalization models

NASA Astrophysics Data System (ADS)

Colombant, Denis; Manheimer, Wallace; Busquet, Michel

2004-11-01

A simple steady-state model using flux-limiters by Day et al [1] showed that temperature profiles could formally be double-valued. Stability of temperature profiles in laser-driven temperature fronts using delocalization models was also discussed by Prasad and Kershaw [2]. We have observed steepening of the front and flattening of the maximum temperature in laser-driven implosions [3]. Following the simple model first proposed in [1], we solve for a two-boundary value steady-state heat flow problem for various non-local heat transport models. For the more complicated models [4,5], we obtain the steady-state solution as the asymptotic limit of the time-dependent solution. Solutions will be shown and compared for these various models. 1.M.Day, B.Merriman, F.Najmabadi and R.W.Conn, Contrib. Plasma Phys. 36, 419 (1996) 2.M.K.Prasad and D.S.Kershaw, Phys. Fluids B3, 3087 (1991) 3.D.Colombant, W.Manheimer and M.Busquet, Bull. Amer. Phys. Soc. 48, 326 (2003) 4.E.M.Epperlein and R.W.Short, Phys. Fluids B3, 3092 (1991) 5.W.Manheimer and D.Colombant, Phys. Plasmas 11, 260 (2004)

Analytical approximation for the Einstein-dilaton-Gauss-Bonnet black hole metric

NASA Astrophysics Data System (ADS)

Kokkotas, K. D.; Konoplya, R. A.; Zhidenko, A.

2017-09-01

We construct an analytical approximation for the numerical black hole metric of P. Kanti et al. [Phys. Rev. D 54, 5049 (1996), 10.1103/PhysRevD.54.5049] in the four-dimensional Einstein-dilaton-Gauss-Bonnet (EdGB) theory. The continued fraction expansion in terms of a compactified radial coordinate, used here, converges slowly when the dilaton coupling approaches its extremal values, but for a black hole far from the extremal state, the analytical formula has a maximal relative error of a fraction of one percent already within the third order of the continued fraction expansion. The suggested analytical representation of the numerical black hole metric is relatively compact and a good approximation in the whole space outside the black hole event horizon. Therefore, it can serve in the same way as an exact solution when analyzing particles' motion, perturbations, quasinormal modes, Hawking radiation, accreting disks, and many other problems in the vicinity of a black hole. In addition, we construct the approximate analytical expression for the dilaton field.

Interacting partially directed self-avoiding walk: a probabilistic perspective

NASA Astrophysics Data System (ADS)

Carmona, Philippe; Nguyen, Gia Bao; Pétrélis, Nicolas; Torri, Niccolò

2018-04-01

We review some recent results obtained in the framework of the 2D interacting self-avoiding walk (ISAW). After a brief presentation of the rigorous results that have been obtained so far for ISAW we focus on the interacting partially directed self-avoiding walk (IPDSAW), a model introduced in Zwanzig and Lauritzen (1968 J. Chem. Phys. 48 3351) to decrease the mathematical complexity of ISAW. In the first part of the paper, we discuss how a new probabilistic approach based on a random walk representation (see Nguyen and Pétrélis (2013 J. Stat. Phys. 151 1099–120)) allowed for a sharp determination of the asymptotics of the free energy close to criticality (see Carmona et al (2016 Ann. Probab. 44 3234–90)). Some scaling limits of IPDSAW were conjectured in the physics literature (see e.g. Brak et al (1993 Phys. Rev. E 48 2386–96)). We discuss here the fact that all limits are now proven rigorously, i.e. for the extended regime in Carmona and Pétrélis (2016 Electron. J. Probab. 21 1–52), for the collapsed regime in Carmona et al (2016 Ann. Probab. 44 3234–90) and at criticality in Carmona and Pétrélis (2017b arxiv:1709.06448). The second part of the paper starts with the description of four open questions related to physically relevant extensions of IPDSAW. Among such extensions is the interacting prudent self-avoiding walk (IPSAW) whose configurations are those of the 2D prudent walk. We discuss the main results obtained in Pétrélis and Torri (2016 Ann. Inst. Henri Poincaré D) about IPSAW and in particular the fact that its collapse transition is proven to exist rigorously.

Thermal solitons as revealed by the static structure factor

NASA Astrophysics Data System (ADS)

Gawryluk, Krzysztof; Brewczyk, Mirosław; Rzążewski, Kazimierz

2017-04-01

We study, within a framework of the classical fields approximation, the static structure factor of a weakly interacting Bose gas at thermal equilibrium. As in a recent experiment [R. Schley et al., Phys. Rev. Lett. 111, 055301 (2013), 10.1103/PhysRevLett.111.055301], we find that the thermal distribution of phonons in a three-dimensional Bose gas follows the Planck distribution. On the other hand we find a disagreement between the Planck and phonon (calculated just as for the bulk gas) distributions in the case of elongated quasi-one-dimensional systems. We attribute this discrepancy to the existence of spontaneous dark solitons [i.e., thermal solitons as reported in T. Karpiuk et al., Phys. Rev. Lett. 109, 205302 (2012), 10.1103/PhysRevLett.109.205302] in an elongated Bose gas at thermal equilibrium.

Self-consistent ab initio Calculations for Photoionization and Electron-Ion Recombination Using the R-Matrix Method

NASA Astrophysics Data System (ADS)

Nahar, S. N.

2003-01-01

Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from a unified method for self-consistent and ab initio calculations for the inverse processes of photoionization and (e + ion) recombination. The treatment for (e + ion) recombination subsumes the non-resonant radiative recombination and the resonant dielectronic recombination processes in a unified scheme (S.N. Nahar and A.K. Pradhan, Phys. Rev. A 49, 1816 (1994);H.L. Zhang, S.N. Nahar, and A.K. Pradhan, J.Phys.B, 32,1459 (1999)). Calculations are carried out using the R-matrix method in the close coupling approximation using an identical wavefunction expansion for both processes to ensure self-consistency. The results for photoionization and recombination cross sections may also be compared with state-of-the-art experiments on synchrotron radiation sources for photoionization, and on heavy ion storage rings for recombination. The new experiments display heretofore unprecedented detail in terms of resonances and background cross sections and thereby calibrate the theoretical data precisely. We find a level of agreement between theory and experiment at about 10% for not only the ground state but also the metastable states. The recent experiments therefore verify the estimated accuracy of the vast amount of photoionization data computed under the OP, IP and related works. features. Present work also reports photoionization cross sections including relativistic effects in the Breit-Pauli R-matrix (BPRM) approximation. Detailed features in the calculated cross sections exhibit the missing resonances due to fine structure. Self-consistent datasets for photoionization and recombination have so far been computed for approximately 45 atoms and ions. These are being reported in a continuing series of publications in Astrophysical J. Supplements (e.g. references below). These data will also be available from the electronic database TIPTOPBASE (http://heasarc.gsfc.nasa.gov)

Multiplicity-dependent and nonbinomial efficiency corrections for particle number cumulants

NASA Astrophysics Data System (ADS)

Bzdak, Adam; Holzmann, Romain; Koch, Volker

2016-12-01

In this article we extend previous work on efficiency corrections for cumulant measurements [Bzdak and Koch, Phys. Rev. C 86, 044904 (2012), 10.1103/PhysRevC.86.044904; Phys. Rev. C 91, 027901 (2015), 10.1103/PhysRevC.91.027901]. We will discuss the limitations of the methods presented in these papers. Specifically we will consider multiplicity dependent efficiencies as well as nonbinomial efficiency distributions. We will discuss the most simple and straightforward methods to implement those corrections.

Multiplicity-dependent and nonbinomial efficiency corrections for particle number cumulants

DOE PAGES

Bzdak, Adam; Holzmann, Romain; Koch, Volker

2016-12-19

Here, we extend previous work on efficiency corrections for cumulant measurements [Bzdak and Koch, Phys. Rev. C 86, 044904 (2012)PRVCAN0556-281310.1103/PhysRevC.86.044904; Phys. Rev. C 91, 027901 (2015)PRVCAN0556-281310.1103/PhysRevC.91.027901]. We will then discuss the limitations of the methods presented in these papers. Specifically we will consider multiplicity dependent efficiencies as well as nonbinomial efficiency distributions. We will discuss the most simple and straightforward methods to implement those corrections.

Kinetic theory of pattern formation in mixtures of microtubules and molecular motors

NASA Astrophysics Data System (ADS)

Maryshev, Ivan; Marenduzzo, Davide; Goryachev, Andrew B.; Morozov, Alexander

2018-02-01

In this study we formulate a theoretical approach, based on a Boltzmann-like kinetic equation, to describe pattern formation in two-dimensional mixtures of microtubular filaments and molecular motors. Following the previous work by Aranson and Tsimring [Phys. Rev. E 74, 031915 (2006), 10.1103/PhysRevE.74.031915] we model the motor-induced reorientation of microtubules as collision rules, and devise a semianalytical method to calculate the corresponding interaction integrals. This procedure yields an infinite hierarchy of kinetic equations that we terminate by employing a well-established closure strategy, developed in the pattern-formation community and based on a power-counting argument. We thus arrive at a closed set of coupled equations for slowly varying local density and orientation of the microtubules, and study its behavior by performing a linear stability analysis and direct numerical simulations. By comparing our method with the work of Aranson and Tsimring, we assess the validity of the assumptions required to derive their and our theories. We demonstrate that our approximation-free evaluation of the interaction integrals and our choice of a systematic closure strategy result in a rather different dynamical behavior than was previously reported. Based on our theory, we discuss the ensuing phase diagram and the patterns observed.

Answer to Question {number_sign}21 [{open_quote}{open_quote}Snell{close_quote}s law in quantum mechanics,{close_quote}{close_quote} Steve Blau and Brad Halfpap, Am. J. Phys. {bold 63} (7), 583 (1995)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Milonni, P.W.

1996-07-01

The quantum mechanical description of reflection and refraction in terms of photons is further extrapolated. The probability amplitude for a photon to be found inside or outside the medium is derived.

Response to “Comment on ‘Propagation of surface waves on a semi-bounded quantum magnetized collisional plasma’” [Phys. Plasmas 23, 044701 (2016)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niknam, A. R., E-mail: a-niknam@sbu.ac.ir; Taheri Boroujeni, S.; Khorashadizadeh, S. M., E-mail: smkhorashadi@birjand.ac.ir

2016-04-15

We reply to the Comment of Moradi [Phys. Plasmas 23, 044701 (2016)] on our paper [Phys. Plasmas 20, 122106 (2013)]. It is shown that TM surface waves can propagate on the surface of a semi-bounded quantum magnetized collisional plasma in the Faraday configuration in the electrostatic limit. In addition, in the Faraday configuration, one can neglect the coupling of TM and TE modes in the two limiting cases of weak magnetic field (low cyclotron frequency) and strong magnetic field (high cyclotron frequency).

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.

PubMed

Liu, Xinzijian; Liu, Jian

2018-03-14

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems

NASA Astrophysics Data System (ADS)

Liu, Xinzijian; Liu, Jian

2018-03-01

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

Comment on {open_quote}{open_quote}Electronic model for superconductivity{close_quote}{close_quote}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Angelucci, A.; Sorella, S.

1996-05-01

A Comment on the Letter by Fabian H.L. Essler, Vladimir E. Korepin, and Kareljan Schoutens, Phys.Rev.Lett.{bold 70}, 73 (1993). The authors of the Letter offer a Reply. {copyright} {ital 1996 The American Physical Society.}

Non-linear theory of a cavitated plasma wake in a plasma channel for special applications and control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thomas, Johannes, E-mail: thomas@tp1.uni-duesseldorf.de; Pronold, Jari; Pukhov, Alexander

2016-05-15

We introduce a complete semi-analytical model for a cavitated electron wake driven by an electron beam in a radially inhomogeneous plasma. The electron response to the driver, dynamics of electrons in a thin sheath surrounding the cavity, as well as accelerating and focusing fields inside the cavity are calculated in the quasistatic approximation. Our theory holds for arbitrary radial density profiles and reduces to known models in the limit of a homogeneous plasma. A free-propagating blow-out in an evacuated channel experiences longitudinal squeezing, qualitatively the same as observed in particle-in-cell simulations for the laser pulse-driven case [Pukhov et al., Phys.more » Rev. Lett. 113, 245003 (2014)]. Our model also permits qualitative interpretation of the earlier observed cancellation of the focusing gradient in the cavity [Pukhov et al., Phys. Rev. Lett. 113, 245003 (2014)]. In this work, we show the underlying mechanism that causes the radial fields in the vacuum part of a channel to become defocussing.« less

WKB calculation of multiple spin exchange in monolayer solid 3He

NASA Astrophysics Data System (ADS)

Ashizawa, Hisayuki; Hirashima, D. S.

2000-10-01

An insight is given into the multiple spin exchange in the registered 3×3 phase of solid 3He adsorbed on graphite with a WKB calculation taking account of the corrugation of the substrate potential. The corrugation is essential for this phase to be realized, and is found to suppress the exchange processes of many (>=4) particles to make only the two- and the three-spin exchanges relevant. When the magnitude of the corrugation is modest, the exchange can be ferromagnetic, in agreement with the experiment by Ikegami et al. [Phys. Rev. Lett. 81, 2478 (1998)]. Validity and limitation of the WKB approximation are also discussed.

Reversing the irreversible: From limit cycles to emergent time symmetry

NASA Astrophysics Data System (ADS)

Cortês, Marina; Smolin, Lee

2018-01-01

In 1979 Penrose hypothesized that the arrows of time are explained by the hypothesis that the fundamental laws are time irreversible [R. Penrose, in General Relativity: An Einstein Centenary Survey (1979)]. That is, our reversible laws, such as the standard model and general relativity are effective, and emerge from an underlying fundamental theory which is time irreversible. In [M. Cortês and L. Smolin, Phys. Rev. D 90, 084007 (2014), 10.1103/PhysRevD.90.084007; 90, 044035 (2014), 10.1103/PhysRevD.90.044035; 93, 084039 (2016), 10.1103/PhysRevD.93.084039] we put forward a research program aiming at realizing just this. The aim is to find a fundamental description of physics above the Planck scale, based on irreversible laws, from which will emerge the apparently reversible dynamics we observe on intermediate scales. Here we continue that program and note that a class of discrete dynamical systems are known to exhibit this very property: they have an underlying discrete irreversible evolution, but in the long term exhibit the properties of a time reversible system, in the form of limit cycles. We connect this to our original model proposal in [M. Cortês and L. Smolin, Phys. Rev. D 90, 084007 (2014), 10.1103/PhysRevD.90.084007], and show that the behaviors obtained there can be explained in terms of the same phenomenon: the attraction of the system to a basin of limit cycles, where the dynamics appears to be time reversible. Further than that, we show that our original models exhibit the very same feature: the emergence of quasiparticle excitations obtained in the earlier work in the space-time description is an expression of the system's convergence to limit cycles when seen in the causal set description.

Totally Asymmetric Limit for Models of Heat Conduction

NASA Astrophysics Data System (ADS)

De Carlo, Leonardo; Gabrielli, Davide

2017-08-01

We consider one dimensional weakly asymmetric boundary driven models of heat conduction. In the cases of a constant diffusion coefficient and of a quadratic mobility we compute the quasi-potential that is a non local functional obtained by the solution of a variational problem. This is done using the dynamic variational approach of the macroscopic fluctuation theory (Bertini et al. in Rev Mod Phys 87:593, 2015). The case of a concave mobility corresponds essentially to the exclusion model that has been discussed in Bertini et al. (J Stat Mech L11001, 2010; Pure Appl Math 64(5):649-696, 2011; Commun Math Phys 289(1):311-334, 2009) and Enaud and Derrida (J Stat Phys 114:537-562, 2004). We consider here the convex case that includes for example the Kipnis-Marchioro-Presutti (KMP) model and its dual (KMPd) (Kipnis et al. in J Stat Phys 27:6574, 1982). This extends to the weakly asymmetric regime the computations in Bertini et al. (J Stat Phys 121(5/6):843-885, 2005). We consider then, both microscopically and macroscopically, the limit of large externalfields. Microscopically we discuss some possible totally asymmetric limits of the KMP model. In one case the totally asymmetric dynamics has a product invariant measure. Another possible limit dynamics has instead a non trivial invariant measure for which we give a duality representation. Macroscopically we show that the quasi-potentials of KMP and KMPd, which are non local for any value of the external field, become local in the limit. Moreover the dependence on one of the external reservoirs disappears. For models having strictly positive quadratic mobilities we obtain instead in the limit a non local functional having a structure similar to the one of the boundary driven asymmetric exclusion process.

Analyzing long-term correlated stochastic processes by means of recurrence networks: Potentials and pitfalls

NASA Astrophysics Data System (ADS)

Zou, Yong; Donner, Reik V.; Kurths, Jürgen

2015-02-01

Long-range correlated processes are ubiquitous, ranging from climate variables to financial time series. One paradigmatic example for such processes is fractional Brownian motion (fBm). In this work, we highlight the potentials and conceptual as well as practical limitations when applying the recently proposed recurrence network (RN) approach to fBm and related stochastic processes. In particular, we demonstrate that the results of a previous application of RN analysis to fBm [Liu et al. Phys. Rev. E 89, 032814 (2014), 10.1103/PhysRevE.89.032814] are mainly due to an inappropriate treatment disregarding the intrinsic nonstationarity of such processes. Complementarily, we analyze some RN properties of the closely related stationary fractional Gaussian noise (fGn) processes and find that the resulting network properties are well-defined and behave as one would expect from basic conceptual considerations. Our results demonstrate that RN analysis can indeed provide meaningful results for stationary stochastic processes, given a proper selection of its intrinsic methodological parameters, whereas it is prone to fail to uniquely retrieve RN properties for nonstationary stochastic processes like fBm.

A numerical investigation of the fluid mechanical sewing machine

NASA Astrophysics Data System (ADS)

Brun, P.-T.; Ribe, N. M.; Audoly, B.

2012-04-01

A thin thread of viscous fluid falling onto a moving belt generates a surprising variety of patterns depending on the belt speed, fall height, flow rate, and fluid properties. Here, we simulate this experiment numerically using the discrete viscous threads method that can predict the non-steady dynamics of thin viscous filaments, capturing the combined effects of inertia and of deformation by stretching, bending, and twisting. Our simulations successfully reproduce nine out of ten different patterns previously seen in the laboratory and agree closely with the experimental phase diagram of Morris et al. [Phys. Rev. E 77, 066218 (2008)], 10.1103/PhysRevE.77.066218. We propose a new classification of the patterns based on the Fourier spectra of the longitudinal and transverse motion of the point of contact of the thread with the belt. These frequencies appear to be locked in most cases to simple ratios of the frequency Ωc of steady coiling obtained in the limit of zero belt speed. In particular, the intriguing "alternating loops" pattern is produced by combining the first five multiples of Ωc/3.

Analytical expression for the exit probability of the q -voter model in one dimension

NASA Astrophysics Data System (ADS)

Timpanaro, André M.; Galam, Serge

2015-07-01

We present in this paper an approximation that is able to give an analytical expression for the exit probability of the q -voter model in one dimension. This expression gives a better fit for the more recent data about simulations in large networks [A. M. Timpanaro and C. P. C. do Prado, Phys. Rev. E 89, 052808 (2014), 10.1103/PhysRevE.89.052808] and as such departs from the expression ρ/qρq+(1-ρ ) q found in papers that investigated small networks only [R. Lambiotte and S. Redner, Europhys. Lett. 82, 18007 (2008), 10.1209/0295-5075/82/18007; P. Przybyła et al., Phys. Rev. E 84, 031117 (2011), 10.1103/PhysRevE.84.031117; F. Slanina et al., Europhys. Lett. 82, 18006 (2008), 10.1209/0295-5075/82/18006]. The approximation consists in assuming a large separation on the time scales at which active groups of agents convince inactive ones and the time taken in the competition between active groups. Some interesting findings are that for q =2 we still have ρ/2ρ2+(1-ρ ) 2 as the exit probability and for q >2 we can obtain a lower-order approximation of the form ρ/sρs+(1-ρ ) s with s varying from q for low values of q to q -1/2 for large values of q . As such, this work can also be seen as a deduction for why the exit probability ρ/qρq+(1-ρ ) q gives a good fit, without relying on mean-field arguments or on the assumption that only the first step is nondeterministic, as q and q -1/2 will give very similar results when q →∞ .

Second Order Born Effects in the Perpendicular Plane Ionization of Xe (5p) Atoms

NASA Astrophysics Data System (ADS)

Purohit, G.; Singh, Prithvi; Patidar, Vinod

We report triple differential cross section (TDCS) results for the perpendicular plane ionization of xenon atoms at incident electron energies 5, 10, 20, 30, and 40 eV above ionization potential. The TDCS calculation have been preformed within the modified distorted wave Born approximation formalism including the second order Born (SBA) amplitude. We compare the (e, 2e) TDCS result of our calculation with the very recent measurements of Nixon and Murray [Phys. Rev. A 85, 022716 (2012)] and relativistic DWBA-G results of Illarionov and Stauffer [J. Phys. B: At. Mol. Opt. Phys. 45, 225202 (2012)] and discuss the process contributing to structure seen in the differential cross section.

Partial restoration of isospin symmetry for neutrinoless double β decay in the deformed nuclear system of 150Nd

NASA Astrophysics Data System (ADS)

Fang, Dong-Liang; Faessler, Amand; Simkovic, Fedor

2015-10-01

In this work, we calculate the matrix elements for the 0 ν β β decay of 150Nd using the deformed quasiparticle random-phase approximation (p n -QRPA) method. We adopted the approach introduced by Rodin and Faessler [Phys. Rev. C 84, 014322 (2011), 10.1103/PhysRevC.84.014322] and Simkovic et al. [Phys. Rev. C 87, 045501 (2013), 10.1103/PhysRevC.87.045501] to restore the isospin symmetry by enforcing MF2 ν=0 . We found that with this restoration, the Fermi matrix elements are reduced in the strongly deformed 150Nd by about 15 to 20%, while the more important Gamow-Teller matrix elements remain the same. The results of an enlarged model space are also presented. This enlargement increases the total (Fermi plus Gamow-Teller) matrix elements by less than 10%.

Analysis of flame acceleration in open or vented obstructed pipes

NASA Astrophysics Data System (ADS)

Bychkov, Vitaly; Sadek, Jad; Akkerman, V'yacheslav

2017-01-01

While flame propagation through obstacles is often associated with turbulence and/or shocks, Bychkov et al. [V. Bychkov et al., Phys. Rev. Lett. 101, 164501 (2008), 10.1103/PhysRevLett.101.164501] have revealed a shockless, conceptually laminar mechanism of extremely fast flame acceleration in semiopen obstructed pipes (one end of a pipe is closed; a flame is ignited at the closed end and propagates towards the open one). The acceleration is devoted to a powerful jet flow produced by delayed combustion in the spaces between the obstacles, with turbulence playing only a supplementary role in this process. In the present work, this formulation is extended to pipes with both ends open in order to describe the recent experiments and modeling by Yanez et al. [J. Yanez et al., arXiv:1208.6453] as well as the simulations by Middha and Hansen [P. Middha and O. R. Hansen, Process Safety Prog. 27, 192 (2008) 10.1002/prs.10242]. It is demonstrated that flames accelerate strongly in open or vented obstructed pipes and the acceleration mechanism is similar to that in semiopen ones (shockless and laminar), although acceleration is weaker in open pipes. Starting with an inviscid approximation, we subsequently incorporate hydraulic resistance (viscous forces) into the analysis for the sake of comparing its role to that of a jet flow driving acceleration. It is shown that hydraulic resistance is actually not required to drive flame acceleration. In contrast, this is a supplementary effect, which moderates acceleration. On the other hand, viscous forces are nevertheless an important effect because they are responsible for the initial delay occurring before the flame acceleration onset, which is observed in the experiments and simulations. Accounting for this effect provides good agreement between the experiments, modeling, and the present theory.

Electron-ion collision rates in noble gas clusters irradiated by femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Dey, R.; Roy, A. C.

2012-05-01

We report a theoretical analysis of electron-ion collision rates in xenon gas clusters irradiated by femtosecond laser pulses. The present analysis is based on the eikonal approximation (EA), the first Born approximation (FBA) and the classical (CL) methods. The calculations are performed using the plasma-screened Rogers potential introduced by Moll et al. [J. Phys. B. 43, 135103 (2010)] as well as the Debye potential for a wide range of experimental parameters. We find that the magnitudes of electron-ion collision frequency obtained in the EA do not fall as rapidly with the kinetic energy of electrons as in the FBA and CL methods for higher charge states of xenon ion (Xe8+ and Xe14+). Furthermore, EA shows that the effect of the inner structure of ion is most dominant for the lowest charge state of xenon ion (Xe1+). In the case of the present effective potential, FBA overestimates the CL results for all three different charge states of xenon, whereas for the Debye potential, both the FBA and CL methods predict collision frequencies which are nearly close to each other.

Semiclassical Wigner theory of photodissociation in three dimensions: Shedding light on its basis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arbelo-González, W.; CNRS, Institut des Sciences Moléculaires, UMR 5255, 33405 Talence; Université Bordeaux, Institut des Sciences Moléculaires, UMR 5255, 33405 Talence

2015-04-07

The semiclassical Wigner theory (SCWT) of photodissociation dynamics, initially proposed by Brown and Heller [J. Chem. Phys. 75, 186 (1981)] in order to describe state distributions in the products of direct collinear photodissociations, was recently extended to realistic three-dimensional triatomic processes of the same type [Arbelo-González et al., Phys. Chem. Chem. Phys. 15, 9994 (2013)]. The resulting approach, which takes into account rotational motions in addition to vibrational and translational ones, was applied to a triatomic-like model of methyl iodide photodissociation and its predictions were found to be in nearly quantitative agreement with rigorous quantum results, but at a muchmore » lower computational cost, making thereby SCWT a potential tool for the study of polyatomic reaction dynamics. Here, we analyse the main reasons for this agreement by means of an elementary model of fragmentation explicitly dealing with the rotational motion only. We show that our formulation of SCWT makes it a semiclassical approximation to an approximate planar quantum treatment of the dynamics, both of sufficient quality for the whole treatment to be satisfying.« less

A study of the turn-up effect in the electron momentum spectroscopy

NASA Astrophysics Data System (ADS)

Dal Cappello, C.; Menas, F.; Houamer, S.; Popov, Yu V.; Roy, A. C.

2015-10-01

Recently, a number of electron momentum spectroscopy measurements for the ionization of atoms and molecules have shown that the triple differential cross section (TDCS) has an unexpected higher intensity in a low momentum regime (Brunger M J, Braidwood S W, Mc Carthy I E and Weigold E 1994 J. Phys. B: At. Mol. Opt. Phys. 27 L597, Hollebone B P, Neville J J, Zheng Y, Brion C E, Wang Y and Davidson E R 1995 Chem. Phys. 196 13, Brion C E, Zheng Y, Rolke J, Neville J J, McCarthy I E and Wang J 1998 J. Phys. B: At. Mol. Opt. Phys. 31 L223, Ren X G, Ning C G, Deng J K, Zhang S F, Su G L, Huang F and Li G Q 2005 Phys. Rev. Lett. 94 163201, Deng J K, et al 2001 J. Chem. Phys. 114 882, Ning C G, Ren X G, Deng J K, Su G L, Zhang S F and Li G Q 2006 Phys. Rev. A 73 022704). This surprising result is now called the turn-up effect. Our aim is to investigate such an effect by studying the case of the ionization of atomic hydrogen in an excited state using the 3C model (Brauner M, Briggs J S and Klar H 1989 J. Phys. B: At. Mol. Opt. Phys. 22 2265) which is able to describe all the measured results of the single ionization of atomic hydrogen in its ground state for an incident energy beyond 200 eV. A comparison is also made of the findings of the present method with those of the plane wave impulse approximation and distorted wave models.

Study of Water Absorption Lines in the Near Infrared

DTIC Science & Technology

1975-02-17

the absorption coefficient is better approximated by the sum of Matcha -N«. oec short range contribution and W-BB dispersion contribution. The...and W. Byers Brown, Molecular Physics 2S, 1105 (1973). 5. R. L. Matcha and R. K. Nesbet, Phys. Rev. 1_6_0, 72 (1967). I H. B. Levine, Phys. Rev...reasurcrents of Ouren, ^eltqen Gaide, Helbing and Pauly. The dipole moment function is taken from ab initio 9 calculations of Matcha and Nesbet. With

Analytic expression for poloidal flow velocity in the banana regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taguchi, M.

The poloidal flow velocity in the banana regime is calculated by improving the l = 1 approximation for the Fokker-Planck collision operator [M. Taguchi, Plasma Phys. Controlled Fusion 30, 1897 (1988)]. The obtained analytic expression for this flow, which can be used for general axisymmetric toroidal plasmas, agrees quite well with the recently calculated numerical results by Parker and Catto [Plasma Phys. Controlled Fusion 54, 085011 (2012)] in the full range of aspect ratio.

Thin layer model for nonlinear evolution of the Rayleigh-Taylor instability

NASA Astrophysics Data System (ADS)

Zhao, K. G.; Wang, L. F.; Xue, C.; Ye, W. H.; Wu, J. F.; Ding, Y. K.; Zhang, W. Y.

2018-03-01

On the basis of the thin layer approximation [Ott, Phys. Rev. Lett. 29, 1429 (1972)], a revised thin layer model for incompressible Rayleigh-Taylor instability has been developed to describe the deformation and nonlinear evolution of the perturbed interface. The differential equations for motion are obtained by analyzing the forces (the gravity and pressure difference) of fluid elements (i.e., Newton's second law). The positions of the perturbed interface are obtained from the numerical solution of the motion equations. For the case of vacuum on both sides of the layer, the positions of the upper and lower interfaces obtained from the revised thin layer approximation agree with that from the weakly nonlinear (WN) model of a finite-thickness fluid layer [Wang et al., Phys. Plasmas 21, 122710 (2014)]. For the case considering the fluids on both sides of the layer, the bubble-spike amplitude from the revised thin layer model agrees with that from the WN model [Wang et al., Phys. Plasmas 17, 052305 (2010)] and the expanded Layzer's theory [Goncharov, Phys. Rev. Lett. 88, 134502 (2002)] in the early nonlinear growth regime. Note that the revised thin layer model can be applied to investigate the perturbation growth at arbitrary Atwood numbers. In addition, the large deformation (the large perturbed amplitude and the arbitrary perturbed distributions) in the initial stage can also be described by the present model.

Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-(4)He(N) complex, N = 1…10.

PubMed

Ramilowski, Jordan A; Farrelly, David

2012-06-14

The diffusion Monte Carlo (DMC) method is a widely used algorithm for computing both ground and excited states of many-particle systems; for states without nodes the algorithm is numerically exact. In the presence of nodes approximations must be introduced, for example, the fixed-node approximation. Recently we have developed a genetic algorithm (GA) based approach which allows the computation of nodal surfaces on-the-fly [Ramilowski and Farrelly, Phys. Chem. Chem. Phys., 2010, 12, 12450]. Here GA-DMC is applied to the computation of rovibrational states of CO-(4)He(N) complexes with N≤ 10. These complexes have been the subject of recent high resolution microwave and millimeter-wave studies which traced the onset of microscopic superfluidity in a doped (4)He droplet, one atom at a time, up to N = 10 [Surin et al., Phys. Rev. Lett., 2008, 101, 233401; Raston et al., Phys. Chem. Chem. Phys., 2010, 12, 8260]. The frequencies of the a-type (microwave) series, which correlate with end-over-end rotation in the CO-(4)He dimer, decrease from N = 1 to 3 and then smoothly increase. This signifies the transition from a molecular complex to a quantum solvated system. The frequencies of the b-type (millimeter-wave) series, which evolves from free rotation of the rigid CO molecule, initially increase from N = 0 to N∼ 6 before starting to decrease with increasing N. An interesting feature of the b-type series, originally observed in the high resolution infra-red (IR) experiments of Tang and McKellar [J. Chem. Phys., 2003, 119, 754] is that, for N = 7, two lines are observed. The GA-DMC algorithm is found to be in good agreement with experimental results and possibly detects the small (∼0.7 cm(-1)) splitting in the b-series line at N = 7. Advantages and disadvantages of GA-DMC are discussed.

Understanding quantum work in a quantum many-body system.

PubMed

Wang, Qian; Quan, H T

2017-03-01

Based on previous studies in a single-particle system in both the integrable [Jarzynski, Quan, and Rahav, Phys. Rev. X 5, 031038 (2015)2160-330810.1103/PhysRevX.5.031038] and the chaotic systems [Zhu, Gong, Wu, and Quan, Phys. Rev. E 93, 062108 (2016)1539-375510.1103/PhysRevE.93.062108], we study the the correspondence principle between quantum and classical work distributions in a quantum many-body system. Even though the interaction and the indistinguishability of identical particles increase the complexity of the system, we find that for a quantum many-body system the quantum work distribution still converges to its classical counterpart in the semiclassical limit. Our results imply that there exists a correspondence principle between quantum and classical work distributions in an interacting quantum many-body system, especially in the large particle number limit, and further justify the definition of quantum work via two-point energy measurements in quantum many-body systems.

Exponential quantum spreading in a class of kicked rotor systems near high-order resonances

NASA Astrophysics Data System (ADS)

Wang, Hailong; Wang, Jiao; Guarneri, Italo; Casati, Giulio; Gong, Jiangbin

2013-11-01

Long-lasting exponential quantum spreading was recently found in a simple but very rich dynamical model, namely, an on-resonance double-kicked rotor model [J. Wang, I. Guarneri, G. Casati, and J. B. Gong, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.234104 107, 234104 (2011)]. The underlying mechanism, unrelated to the chaotic motion in the classical limit but resting on quasi-integrable motion in a pseudoclassical limit, is identified for one special case. By presenting a detailed study of the same model, this work offers a framework to explain long-lasting exponential quantum spreading under much more general conditions. In particular, we adopt the so-called “spinor” representation to treat the kicked-rotor dynamics under high-order resonance conditions and then exploit the Born-Oppenheimer approximation to understand the dynamical evolution. It is found that the existence of a flat band (or an effectively flat band) is one important feature behind why and how the exponential dynamics emerges. It is also found that a quantitative prediction of the exponential spreading rate based on an interesting and simple pseudoclassical map may be inaccurate. In addition to general interests regarding the question of how exponential behavior in quantum systems may persist for a long time scale, our results should motivate further studies toward a better understanding of high-order resonance behavior in δ-kicked quantum systems.

Functional renormalization group approach to SU(N ) Heisenberg models: Real-space renormalization group at arbitrary N

NASA Astrophysics Data System (ADS)

Buessen, Finn Lasse; Roscher, Dietrich; Diehl, Sebastian; Trebst, Simon

2018-02-01

The pseudofermion functional renormalization group (pf-FRG) is one of the few numerical approaches that has been demonstrated to quantitatively determine the ordering tendencies of frustrated quantum magnets in two and three spatial dimensions. The approach, however, relies on a number of presumptions and approximations, in particular the choice of pseudofermion decomposition and the truncation of an infinite number of flow equations to a finite set. Here we generalize the pf-FRG approach to SU (N )-spin systems with arbitrary N and demonstrate that the scheme becomes exact in the large-N limit. Numerically solving the generalized real-space renormalization group equations for arbitrary N , we can make a stringent connection between the physically most significant case of SU(2) spins and more accessible SU (N ) models. In a case study of the square-lattice SU (N ) Heisenberg antiferromagnet, we explicitly demonstrate that the generalized pf-FRG approach is capable of identifying the instability indicating the transition into a staggered flux spin liquid ground state in these models for large, but finite, values of N . In a companion paper [Roscher et al., Phys. Rev. B 97, 064416 (2018), 10.1103/PhysRevB.97.064416] we formulate a momentum-space pf-FRG approach for SU (N ) spin models that allows us to explicitly study the large-N limit and access the low-temperature spin liquid phase.

Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

PubMed

Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

2017-06-07

A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution

NASA Astrophysics Data System (ADS)

Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

2017-06-01

A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

Gauge properties of the guiding center variational symplectic integrator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Squire, J.; Tang, W. M.; Qin, H.

Variational symplectic algorithms have recently been developed for carrying out long-time simulation of charged particles in magnetic fields [H. Qin and X. Guan, Phys. Rev. Lett. 100, 035006 (2008); H. Qin, X. Guan, and W. Tang, Phys. Plasmas (2009); J. Li, H. Qin, Z. Pu, L. Xie, and S. Fu, Phys. Plasmas 18, 052902 (2011)]. As a direct consequence of their derivation from a discrete variational principle, these algorithms have very good long-time energy conservation, as well as exactly preserving discrete momenta. We present stability results for these algorithms, focusing on understanding how explicit variational integrators can be designed formore » this type of system. It is found that for explicit algorithms, an instability arises because the discrete symplectic structure does not become the continuous structure in the t{yields}0 limit. We examine how a generalized gauge transformation can be used to put the Lagrangian in the 'antisymmetric discretization gauge,' in which the discrete symplectic structure has the correct form, thus eliminating the numerical instability. Finally, it is noted that the variational guiding center algorithms are not electromagnetically gauge invariant. By designing a model discrete Lagrangian, we show that the algorithms are approximately gauge invariant as long as A and {phi} are relatively smooth. A gauge invariant discrete Lagrangian is very important in a variational particle-in-cell algorithm where it ensures current continuity and preservation of Gauss's law [J. Squire, H. Qin, and W. Tang (to be published)].« less

Updated constraints on self-interacting dark matter from Supernova 1987A

NASA Astrophysics Data System (ADS)

Mahoney, Cameron; Leibovich, Adam K.; Zentner, Andrew R.

2017-08-01

We revisit SN1987A constraints on light, hidden sector gauge bosons ("dark photons") that are coupled to the standard model through kinetic mixing with the photon. These constraints are realized because excessive bremsstrahlung radiation of the dark photon can lead to rapid cooling of the SN1987A progenitor core, in contradiction to the observed neutrinos from that event. The models we consider are of interest as phenomenological models of strongly self-interacting dark matter. We clarify several possible ambiguities in the literature and identify errors in prior analyses. We find constraints on the dark photon mixing parameter that are in rough agreement with the early estimates of Dent et al. [arXiv:1201.2683.], but only because significant errors in their analyses fortuitously canceled. Our constraints are in good agreement with subsequent analyses by Rrapaj & Reddy [Phys. Rev. C 94, 045805 (2016)., 10.1103/PhysRevC.94.045805] and Hardy & Lasenby [J. High Energy Phys. 02 (2017) 33., 10.1007/JHEP02(2017)033]. We estimate the dark photon bremsstrahlung rate using one-pion exchange (OPE), while Rrapaj & Reddy use a soft radiation approximation (SRA) to exploit measured nuclear scattering cross sections. We find that the differences between mixing parameter constraints obtained through the OPE approximation or the SRA approximation are roughly a factor of ˜2 - 3 . Hardy & Laseby [J. High Energy Phys. 02 (2017) 33., 10.1007/JHEP02(2017)033] include plasma effects in their calculations finding significantly weaker constraints on dark photon mixing for dark photon masses below ˜10 MeV . We do not consider plasma effects. Lastly, we point out that the properties of the SN1987A progenitor core remain somewhat uncertain and that this uncertainty alone causes uncertainty of at least a factor of ˜2 - 3 in the excluded values of the dark photon mixing parameter. Further refinement of these estimates is unwarranted until either the interior of the SN1987A progenitor is more well understood or additional, large, and heretofore neglected effects, such as the plasma interactions studied by Hardy & Lasenby [J. High Energy Phys. 02 (2017) 33. 10.1007/JHEP02(2017)033], are identified.

Translation of waves along quantum vortex filaments in the low-temperature two-dimensional local induction approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Gorder, Robert A., E-mail: Robert.VanGorder@maths.ox.ac.uk

2015-09-15

In a recent paper, we give a study of the purely rotational motion of general stationary states in the two-dimensional local induction approximation (2D-LIA) governing superfluid turbulence in the low-temperature limit [B. Svistunov, “Superfluid turbulence in the low-temperature limit,” Phys. Rev. B 52, 3647 (1995)]. Such results demonstrated that variety of stationary configurations are possible from vortex filaments exhibiting purely rotational motion in addition to commonly discussed configurations such as helical or planar states. However, the filaments (or, more properly, waves along these filaments) can also exhibit translational motion along the axis of orientation. In contrast to the study onmore » vortex configurations for purely rotational stationary states, the present paper considers non-stationary states which exhibit a combination of rotation and translational motions. These solutions can essentially be described as waves or disturbances which ride along straight vortex filament lines. As expected from our previous work, there are a number of types of structures that can be obtained under the 2D-LIA. We focus on non-stationary states, as stationary states exhibiting translation will essentially take the form of solutions studied in [R. A. Van Gorder, “General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation,” Phys. Fluids 26, 065105 (2014)], with the difference being translation along the reference axis, so that qualitative appearance of the solution geometry will be the same (even if there are quantitative differences). We discuss a wide variety of general properties of these non-stationary solutions and derive cases in which they reduce to known stationary states. We obtain various routes to Kelvin waves along vortex filaments and demonstrate that if the phase and amplitude of a disturbance both propagate with the same wave speed, then Kelvin waves will result. We also consider the self-similar solutions to the model and demonstrate that these types of solutions can model vortex kinks that gradually smooth and radiate Kelvin waves as time increases. Such solutions qualitatively agree with what one might expect from post-reconnection events.« less

Frequency and time-domain inspiral templates for comparable mass compact binaries in eccentric orbits

NASA Astrophysics Data System (ADS)

Tanay, Sashwat; Haney, Maria; Gopakumar, Achamveedu

2016-03-01

Inspiraling compact binaries with non-negligible orbital eccentricities are plausible gravitational wave (GW) sources for the upcoming network of GW observatories. In this paper, we present two prescriptions to compute post-Newtonian (PN) accurate inspiral templates for such binaries. First, we adapt and extend the postcircular scheme of Yunes et al. [Phys. Rev. D 80, 084001 (2009)] to obtain a Fourier-domain inspiral approximant that incorporates the effects of PN-accurate orbital eccentricity evolution. This results in a fully analytic frequency-domain inspiral waveform with Newtonian amplitude and 2PN-order Fourier phase while incorporating eccentricity effects up to sixth order at each PN order. The importance of incorporating eccentricity evolution contributions to the Fourier phase in a PN-consistent manner is also demonstrated. Second, we present an accurate and efficient prescription to incorporate orbital eccentricity into the quasicircular time-domain TaylorT4 approximant at 2PN order. New features include the use of rational functions in orbital eccentricity to implement the 1.5PN-order tail contributions to the far-zone fluxes. This leads to closed form PN-accurate differential equations for evolving eccentric orbits, and the resulting time-domain approximant is accurate and efficient to handle initial orbital eccentricities ≤0.9 . Preliminary GW data analysis implications are probed using match estimates.

Rotating effects on the Landau quantization for an atom with a magnetic quadrupole moment

NASA Astrophysics Data System (ADS)

Fonseca, I. C.; Bakke, K.

2016-01-01

Based on the single particle approximation [Dmitriev et al., Phys. Rev. C 50, 2358 (1994) and C.-C. Chen, Phys. Rev. A 51, 2611 (1995)], the Landau quantization associated with an atom with a magnetic quadrupole moment is introduced, and then, rotating effects on this analogue of the Landau quantization is investigated. It is shown that rotating effects can modify the cyclotron frequency and breaks the degeneracy of the analogue of the Landau levels.

Rotating effects on the Landau quantization for an atom with a magnetic quadrupole moment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fonseca, I. C.; Bakke, K., E-mail: kbakke@fisica.ufpb.br

2016-01-07

Based on the single particle approximation [Dmitriev et al., Phys. Rev. C 50, 2358 (1994) and C.-C. Chen, Phys. Rev. A 51, 2611 (1995)], the Landau quantization associated with an atom with a magnetic quadrupole moment is introduced, and then, rotating effects on this analogue of the Landau quantization is investigated. It is shown that rotating effects can modify the cyclotron frequency and breaks the degeneracy of the analogue of the Landau levels.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2.

PubMed

Solomonik, Victor G; Smirnov, Alexander N; Navarkin, Ilya S

2016-04-14

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Composite vibrational spectroscopy of the group 12 difluorides: ZnF2, CdF2, and HgF2

NASA Astrophysics Data System (ADS)

Solomonik, Victor G.; Smirnov, Alexander N.; Navarkin, Ilya S.

2016-04-01

The vibrational spectra of group 12 difluorides, MF2 (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF2 bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

Accurate atomic data for xenon: energy levels, oscillator strengths, and electron collision cross sections

NASA Astrophysics Data System (ADS)

Bartschat, Klaus; Zatsarinny, Oleg

2009-10-01

We have applied our recently developed fully relativistic Dirac B-spline R-matrix (DBSR) code [1] to calculate the atomic structure (energy levels and oscillator strengths) as well as electron scattering from xenon atoms. Results from a 31-state close-coupling model for the excitation function of the metastable (5p^5 6s) J=0,2 states show excellent agreement with experiment [2], thereby presenting a significant improvement over the most sophisticated previous Breit-Pauli calculations [3,4]. The same model is currently being used to calculate electron-impact excitation from the metastable J=2 state. The results will be compared with recent experimental data [5] and predictions from other theoretical models [6,7]. Our dataset is an excellent basis for modeling plasma discharges containing xenon.[0pt] [1] O. Zatsarinny and K. Bartschat, Phys. Rev. A 77 (2008) 062701.[0pt] [2] S. J. Buckman et al., J. Phys. B 16 (1983) 4219.[0pt] [3] A. N. Grum-Grzhimailo and K. Bartschat, J. Phys. B 35 (2002) 3479.[0pt] [4] M. Allan et al., Phys. Rev. A 74 (2006) 030701(R).[0pt] [5] R. O. Jung et al., Phys. Rev. A 72 (2005) 022723.[0pt] [6] R. Srivastava et al., Phys. Rev. A 74 (2006) 012715.[0pt] [7] J. Jiang et al., J. Phys. B 41 (2008) 245204.

Laser-beam scintillations for weak and moderate turbulence

NASA Astrophysics Data System (ADS)

Baskov, R. A.; Chumak, O. O.

2018-04-01

The scintillation index is obtained for the practically important range of weak and moderate atmospheric turbulence. To study this challenging range, the Boltzmann-Langevin kinetic equation, describing light propagation, is derived from first principles of quantum optics based on the technique of the photon distribution function (PDF) [Berman et al., Phys. Rev. A 74, 013805 (2006), 10.1103/PhysRevA.74.013805]. The paraxial approximation for laser beams reduces the collision integral for the PDF to a two-dimensional operator in the momentum space. Analytical solutions for the average value of PDF as well as for its fluctuating constituent are obtained using an iterative procedure. The calculated scintillation index is considerably greater than that obtained within the Rytov approximation even at moderate turbulence strength. The relevant explanation is proposed.

Asymptotic behavior of exact exchange potential of slabs

NASA Astrophysics Data System (ADS)

Engel, E.

2014-06-01

In this contribution the exact exchange potential vx of density functional theory is examined for slabs such as graphene, for which one has a Bravais lattice in the x-y directions, while the electrons are confined to the finite region -L≤z≤L in the z direction. It is demonstrated analytically that the exact vx behaves as -e2/z for z ≫L. This result extends the corresponding statement of Horowitz, Proetto, and Rigamonti [Phys. Rev. Lett. 97, 026802 (2006), 10.1103/PhysRevLett.97.026802] for jellium slabs to slabs with arbitrary periodic density distributions. Application of the exact exchange to a Si(111) slab (within the Krieger-Li-Iafrate approximation) indicates that the corrugation of the exact vx is more pronounced than that of the local density approximation for vx.

Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p-He+ collisions

NASA Astrophysics Data System (ADS)

Winter, Thomas G.; Alston, Steven G.

1992-02-01

Cross sections have been determined for electron transfer and ionization in collisions between protons and He+ ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter [Phys. Rev. A 35, 3799 (1987)] and Stodden et al. [Phys. Rev. A 41, 1281 (1990)] to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near v2/2, corresponding to the Thomas mechanism.

Editorial

NASA Astrophysics Data System (ADS)

2003-06-01

In December 2002 we announced some changes to Journal of Physics B: Atomic, Molecular and Optical Physics: an extended scope to highlight the wide range of articles published in the journal and a new definition of Letters to the Editor. As always, comments and suggestions are welcome and should be sent to jphysb@iop.org. Extended scope of J. Phys. B J. Phys. B covers all aspects of atomic, molecular and optical physics. We publish articles on the study of atoms, ions, molecules, condensates or clusters, from their structure and interactions with particles, photons, fields and surfaces to all aspects of spectroscopy. Quantum optics, non-linear optics, laser physics, astrophysics, plasma physics, chemical physics, optical cooling and trapping and other investigations where the objects of study are the elementary atomic, ionic or molecular properties of processes are also included. With the introduction of the BEC Matters! portal and IOP Select, J. Phys. B, one of the major contributors, offers authors of articles in this research area wider visibility and more flexible publication with the opportunity to display multimedia attachments or web links to key groups and results. The recent papers listed below reflect the wide scope of J. Phys. B: Calculation of cross sections for very low-energy hydrogen-antihydrogen scattering using the Kohn variational method E A G Armour and C W Chamberlain J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 22 (28 November 2002) L489-L494 Imaging the electron transfer reaction of Ne2+ with Ar using position-sensitive coincidence spectroscopy Sarah M Harper, Wan-Ping Hu and Stephen D Price J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 21 (14 November 2002) 4409-4423 Ultraviolet-infrared wavelength scalings for strong field induced L-shell emissions from Kr and Xe clusters Alex B Borisov, Xiangyang Song, Fabrizio Frigeni, Yang Dai, Yevgeniya Koshman, W Andreas Schroeder, Jack Davis, Keith Boyer and Charles K Rhodes J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 21 (14 November 2002) L461-L467 A Bose-Einstein condensate in an optical lattice J Hecker Denschlag, J E Simsarian, H Häffner, C McKenzie, A Browaeys, D Cho, K Helmerson, S L Rolston and W D Phillips J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 14 (28 July 2002) 3095-3110 Locality of a class of entangled states I R Senitzky J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 14 (28 July 2002) 3029-3039 Solitons and vortices in ultracold fermionic gases Tomasz Karpiuk, Miroslaw Brewczyk and Kazimierz Rzazewski J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 14 (28 July 2002) L315-L321 Stable islands in chaotic atom-optics billiards, caused by curved trajectories M F Andersen, A Kaplan, N Friedman and N Davidson J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 9 (14 May 2002) 2183-2190 Emission probability and photon statistics of a coherently driven mazer Jin Xiong and Zhi-Ming Zhang J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 9 (14 May 2002) 2159-2172 The Li+-H2 system in a rigid-rotor approximation: potential energy surface and transport coefficients I Røeggen, H R Skullerud, T H Løvaas and D K Dysthe J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 7 (14 April 2002) 1707-1725 The stochastic Gross-Pitaevskii equation C W Gardiner, J R Anglin and T I A Fudge J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 6 (28 March 2002) 1555-1582 Oxygen ion impurity in the TEXTOR tokamak boundary plasma observed and analysed by Zeeman spectroscopy J D Hey, C C Chu, S Brezinsek, Ph Mertens and B Unterberg J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 6 (28 March 2002) 1525-1553 Electron-hexafluoropropene (C3F6) scattering at intermediate energies Czeslaw Szmytkowski, Pawel Mozejko and Stanislaw Kwitnewski J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 5 (14 March 2002) 1267-1274 High-resolution investigations of C2 and CN optical emissions in laser-induced plasmas during graphite ablation S Acquaviva and M L De Giorgi J. Phys. B: At. Mol. Opt. Phys. Vol 35, No 4 (28 February 2002) 795-806 New definition of a Letter to the Editor A Letter to the Editor should present new results, likely to stimulate further research and be of interest to the wider atomic, molecular and optical physics community. Above all the results should be sufficiently new and important to merit rapid publication as a Letter, which implies accelerated refereeing procedures. This should be made clear either in the body of the Letter, if appropriate, or with a supporting cover letter from the author on submission to the journal. Letters will have an upper limit of eight journal pages and, as an additional quality check, two referees instead of one will be used to review them. The Board will be asked to make a final publication decision in the event of two conflicting reports. With these measures in place it is hoped that the important new results will receive the exposure they deserve as a Letter. If you have any questions or comments on this or anything relating to J. Phys. B please contact Nicola Gulley, Publisher, J. Phys. B (E-mail: jphysb@iop.org).

Fundamental Physics and Practical Applications of Electromagnetic Local Flow Control in High Speed Flows (Rutgers)

DTIC Science & Technology

2010-02-16

field. Techniques utilizing this design use an open- loop control and no flow monitoring sensors are required. Conversely, reactive (or closed - loop ...and closed (dashed line) configuration. 38 closed configuration described above, the ambiguity in the critical limits of the transition...flow; a new vortex is then shed from the cavity leading edge, closing the feedback loop .[31] Open cavities with an L/D approximately greater than

Comment on [open quotes]Nonlocality, counterfactuals, and quantum mechanics[close quotes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stapp, H.P.

A recent proof [H. P. Stapp, Am. J. Phys. [bold 65], 300 (1997)], formulated in the symbolic language of modal logic, claims to show that contemporary quantum theory, viewed as a set of rules that allow us to calculate statistical predictions among certain kinds of observations, cannot be imbedded in any rational framework that conforms to the principles that (1) the experimenters[close quote] choices of which experiments they will perform can be considered to be free choices, (2) outcomes of measurements are unique, and (3) the free choices just mentioned have no backward-in-time effects of any kind. This claim ismore » similar to Bell[close quote]s theorem, but much stronger, because no reality assumption alien to quantum philosophy is used. The paper being commented on [W. Unruh, Phys. Rev. A [bold 59], 126 (1999)] argues that some such reality assumption has been [open quotes]smuggled[close quotes] in. That argument is examined here and shown, I believe, to be defective. [copyright] [ital 1999] [ital The American Physical Society]« less

Neutrinoless double-β decay of Se82 in the shell model: Beyond the closure approximation

NASA Astrophysics Data System (ADS)

Sen'kov, R. A.; Horoi, M.; Brown, B. A.

2014-05-01

We recently proposed a method [R. A. Senkov and M. Horoi, Phys. Rev. C 88, 064312 (2013), 10.1103/PhysRevC.88.064312] to calculate the standard nuclear matrix elements for neutrinoless double-β decay (0νββ) of Ca48 going beyond the closure approximation. Here we extend this analysis to the important case of Se82, which was chosen as the base isotope for the upcoming SuperNEMO experiment. We demonstrate that by using a mixed method that considers information from closure and nonclosure approaches, one can get excellent convergence properties for the nuclear matrix elements, which allows one to avoid unmanageable computational costs. We show that in contrast with the closure approximation the mixed approach has a very weak dependence on the average closure energy. The matrix elements for the heavy neutrino-exchange mechanism that could contribute to the 0νββ decay of Se82 are also presented.

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

NASA Astrophysics Data System (ADS)

Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart C.

2018-03-01

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot be used as a practical method without further approximation. Recently, Smith et al. [J. Chem. Phys. 142, 244112 (2015)] developed a "planetary" model dynamics which conserves the Feynman-Kleinert (FK) approximation to the quantum-Boltzmann distribution. Here, we show that for moderately anharmonic potentials, the planetary dynamics gives a good approximation to Matsubara trajectories on the FK potential surface by decoupling the centroid trajectory from the locally harmonic Matsubara fluctuations, which reduce to a single phase-less fluctuation particle (the "planet"). We also show that the FK effective frequency can be approximated by a direct integral over these fluctuations, obviating the need to solve iterative equations. This modification, together with use of thermostatted ring-polymer molecular dynamics, allows us to test the planetary model on water (gas-phase, liquid, and ice) using the q-TIP4P/F potential surface. The "planetary" fluctuations give a poor approximation to the rotational/librational bands in the infrared spectrum, but a good approximation to the bend and stretch bands, where the fluctuation lineshape is found to be motionally narrowed by the vibrations of the centroid.

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.

PubMed

Willatt, Michael J; Ceriotti, Michele; Althorpe, Stuart C

2018-03-14

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot be used as a practical method without further approximation. Recently, Smith et al. [J. Chem. Phys. 142, 244112 (2015)] developed a "planetary" model dynamics which conserves the Feynman-Kleinert (FK) approximation to the quantum-Boltzmann distribution. Here, we show that for moderately anharmonic potentials, the planetary dynamics gives a good approximation to Matsubara trajectories on the FK potential surface by decoupling the centroid trajectory from the locally harmonic Matsubara fluctuations, which reduce to a single phase-less fluctuation particle (the "planet"). We also show that the FK effective frequency can be approximated by a direct integral over these fluctuations, obviating the need to solve iterative equations. This modification, together with use of thermostatted ring-polymer molecular dynamics, allows us to test the planetary model on water (gas-phase, liquid, and ice) using the q-TIP4P/F potential surface. The "planetary" fluctuations give a poor approximation to the rotational/librational bands in the infrared spectrum, but a good approximation to the bend and stretch bands, where the fluctuation lineshape is found to be motionally narrowed by the vibrations of the centroid.

Expected values and variances of Bragg peak intensities measured in a nanocrystalline powder diffraction experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Öztürk, Hande; Noyan, I. Cevdet

A rigorous study of sampling and intensity statistics applicable for a powder diffraction experiment as a function of crystallite size is presented. Our analysis yields approximate equations for the expected value, variance and standard deviations for both the number of diffracting grains and the corresponding diffracted intensity for a given Bragg peak. The classical formalism published in 1948 by Alexander, Klug & Kummer [J. Appl. Phys.(1948),19, 742–753] appears as a special case, limited to large crystallite sizes, here. It is observed that both the Lorentz probability expression and the statistics equations used in the classical formalism are inapplicable for nanocrystallinemore » powder samples.« less

Expected values and variances of Bragg peak intensities measured in a nanocrystalline powder diffraction experiment

DOE PAGES

Öztürk, Hande; Noyan, I. Cevdet

2017-08-24

A rigorous study of sampling and intensity statistics applicable for a powder diffraction experiment as a function of crystallite size is presented. Our analysis yields approximate equations for the expected value, variance and standard deviations for both the number of diffracting grains and the corresponding diffracted intensity for a given Bragg peak. The classical formalism published in 1948 by Alexander, Klug & Kummer [J. Appl. Phys.(1948),19, 742–753] appears as a special case, limited to large crystallite sizes, here. It is observed that both the Lorentz probability expression and the statistics equations used in the classical formalism are inapplicable for nanocrystallinemore » powder samples.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Starrett, C. E.; Saumon, D.

Here, we present an approximation for calculating the equation of state (EOS) of warm and hot dense matter that is built on the previously published pseudoatom molecular dynamics (PAMD) model of dense plasmas [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. And while the EOS calculation with PAMD was previously limited to orbital-free density functional theory (DFT), the new approximation presented here allows a Kohn-Sham DFT treatment of the electrons. The resulting EOS thus includes a quantum mechanical treatment of the electrons with a self-consistent model of the ionic structure, while remaining tractable at high temperatures. The method ismore » validated by comparisons with pressures from ab initio simulations of Be, Al, Si, and Fe. The EOS in the Thomas-Fermi approximation shows remarkable thermodynamic consistency over a wide range of temperatures for aluminum. We also calculate the principal Hugoniots of aluminum and silicon up to 500 eV. We find that the ionic structure of the plasma has a modest effect that peaks at temperatures of a few eV and that the features arising from the electronic structure agree well with ab initio simulations.« less

Power of an optical Maxwell's demon in the presence of photon-number correlations

NASA Astrophysics Data System (ADS)

Shu, Angeline; Dai, Jibo; Scarani, Valerio

2017-02-01

We study how correlations affect the performance of the simulator of a Maxwell's demon demonstrated in a recent optical experiment [M. D. Vidrighin, O. Dahlsten, M. Barbieri, M. S. Kim, V. Vedral, and I. A. Walmsley, Phys. Rev. Lett. 116, 050401 (2016), 10.1103/PhysRevLett.116.050401]. The power of the demon is found to be enhanced or hindered, depending on the nature of the correlation, in close analogy to the situation faced by a thermal demon.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gilmore, R.; Pei, X.; Moss, F.

We show how a topological model which describes the stretching and squeezing mechanisms responsible for creating chaotic behavior can be extracted from the neural spike train data. The mechanism we have identified is the same one ([open quotes]gateau roul[acute e],[close quotes] or jelly-roll) which has previously been identified in the Duffing oscillator [Gilmore and McCallum, Phys. Rev. E [bold 51], 935 (1995)] and in a YAG laser [Boulant [ital et al.], Phys. Rev. E [bold 55], 5082 (1997)]. [copyright] [ital 1999 American Institute of Physics.

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

NASA Astrophysics Data System (ADS)

Goerigk, Lars; Grimme, Stefan

2010-05-01

We present an extension of our previously published benchmark set for low-lying valence transitions of large organic dyes [L. Goerigk et al., Phys. Chem. Chem. Phys. 11, 4611 (2009)]. The new set comprises in total 12 molecules, including two charged species and one with a clear charge-transfer transition. Our previous study on TD-DFT methods is repeated for the new test set with a larger basis set. Additionally, we want to shed light on different spin-scaled variants of the configuration interaction singles with perturbative doubles correction [CIS(D)] and the approximate coupled cluster singles and doubles method (CC2). Particularly for CIS(D) we want to clarify, which of the proposed versions can be recommended. Our results indicate that an unpublished SCS-CIS(D) variant, which is implemented into the TURBOMOLE program package, shows worse results than the original CIS(D) method, while other modified versions perform better. An SCS-CIS(D) version with a parameterization, that has already been used in an application by us recently [L. Goerigk and S. Grimme, ChemPhysChem 9, 2467 (2008)], yields the best results. Another SCS-CIS(D) version and the SOS-CIS(D) method [Y. M. Rhee and M. Head-Gordon, J. Phys. Chem. A 111, 5314 (2007)] perform very similar, though. For the electronic transitions considered herein, there is no improvement observed when going from the original CC2 to the SCS-CC2 method but further adjustment of the latter seems to be beneficial. Double-hybrid density functionals belong to best methods tested here. Particularly B2GP-PLYP provides uniformly good results for the complete set and is considered to be close to chemical accuracy within an ab initio theory of color. For conventional hybrid functionals, a Fock-exchange mixing parameter of about 0.4 seems to be optimum in TD-DFT treatments of large chromophores. A range-separated functional such as, e.g., CAM-B3LYP seems also to be promising.

The converter mechanism of particle acceleration and the maximum energy of cosmic rays

NASA Astrophysics Data System (ADS)

Kocharovsky, Vl. V.; Aharonian, F. A.; Derishev, E. V.; Kocharovsky, V. V.

We consider the fundamental limits on the energy of particles accelerated by electromagnetic forces in various astrophysical objects [1]. We show that accelerator's parameters are strongly limited not only by the particle confinement in large-scale magnetic field or by the difference in electric potentials (generalized Hillas criterion) but also by the curvature and other types of radiative losses of accelerated particles. Optimization of these requirements in terms of accelerator's size and the magnetic field strength results in the ultimate lower limit on the overall source energy budget, which scales as the fifth power of attainable particle energy. It is demonstrated that the curvature gamma-rays accompanying the acceleration gives further restrictions for potential acceleration sites. We compare different acceleration mechanisms and show, that the converter mechanism, which we suggested earlier [2], is the least sensitive to the geometry of the magnetic field in accelerators and allows to reach cosmic-ray energies close to the fundamental limit. The converter mechanism works most efficiently in relativistic shocks or shear flows. It utilizes multiple conversions of charged particles into neutral ones (protons to neutrons and electrons/positrons to photons) and back by means of photon-induced reactions or inelastic nucleon- nucleon collisions. We discuss the properties of gamma-ray radiation, which accompanies acceleration of cosmic rays via the converter mechanism and can provide an evidence for the latter. 1. F.A. Aharonian, A.A. Belyanin, E.V. Derishev, V.V. Kocharovsky, and Vl.V. Kocharovsky, Phys. Rev. D 66, 023005 (2002). 2. E.V. Derishev, F.A. Aharonian, V.V. Kocharovsky, and Vl.V. Kocharovsky, Phys. Rev. D 68, 043003 (2003).

Local box-counting dimensions of discrete quantum eigenvalue spectra: Analytical connection to quantum spectral statistics

NASA Astrophysics Data System (ADS)

Sakhr, Jamal; Nieminen, John M.

2018-03-01

Two decades ago, Wang and Ong, [Phys. Rev. A 55, 1522 (1997)], 10.1103/PhysRevA.55.1522 hypothesized that the local box-counting dimension of a discrete quantum spectrum should depend exclusively on the nearest-neighbor spacing distribution (NNSD) of the spectrum. In this Rapid Communication, we validate their hypothesis by deriving an explicit formula for the local box-counting dimension of a countably-infinite discrete quantum spectrum. This formula expresses the local box-counting dimension of a spectrum in terms of single and double integrals of the NNSD of the spectrum. As applications, we derive an analytical formula for Poisson spectra and closed-form approximations to the local box-counting dimension for spectra having Gaussian orthogonal ensemble (GOE), Gaussian unitary ensemble (GUE), and Gaussian symplectic ensemble (GSE) spacing statistics. In the Poisson and GOE cases, we compare our theoretical formulas with the published numerical data of Wang and Ong and observe excellent agreement between their data and our theory. We also study numerically the local box-counting dimensions of the Riemann zeta function zeros and the alternate levels of GOE spectra, which are often used as numerical models of spectra possessing GUE and GSE spacing statistics, respectively. In each case, the corresponding theoretical formula is found to accurately describe the numerically computed local box-counting dimension.

Comment on ``Dynamic Peierls-Nabarro equations for elastically isotropic crystals''

NASA Astrophysics Data System (ADS)

Markenscoff, Xanthippi

2011-02-01

The paper by Pellegrini [Phys. Rev. BPRBMDO0031-899X10.1103/PhysRevB.81.024101 81, 024101 (2010)] introduces additional “distributional terms” to the displacement of the static field of a dislocation and claims that they are needed so that Weertman's equation for the steady-state motion of the Peierls-Nabarro dislocation be recovered. He also claims that the [Eshelby, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.90.248 90, 248 (1953)] solution for a moving screw is wrong, a statement with which I disagree. The same [Eshelby, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.90.248 90, 248 (1953)] solution is also obtained and used by the eminent dislocation scientists Al’shitz and Indenbom in Al’shitz [Sov. Phys. JETP 33, 1240 (1971)] that the author ignores. A key reference in the formulation of the problem as a 3D inclusion with eigenstrain is Willis [J. Mech. Phys. SolidsJMPSA80022-509610.1016/0022-5096(65)90038-4 13, 377 (1965)] who showed that, in the transient fields, the static Eshelby equivalence of dislocations to inclusions (with eigenstrain) does not hold, but only at long times when they tend to the static ones. In this Comment the author provides the fundamental physics of the behavior of a moving Volterra dislocation in nonuniform motion by showing how the singular fields near the moving core are obtained from “first principles” (without solving for the full fields). The limit to the steady-state motion of a Peierls-Nabarro dislocation is also shown how to be obtained from first principles from the Volterra one by taking the appropriate limit, without the need of the additional distributional terms that Pellegrini introduces.

Size-dependent standard deviation for growth rates: empirical results and theoretical modeling.

PubMed

Podobnik, Boris; Horvatic, Davor; Pammolli, Fabio; Wang, Fengzhong; Stanley, H Eugene; Grosse, I

2008-05-01

We study annual logarithmic growth rates R of various economic variables such as exports, imports, and foreign debt. For each of these variables we find that the distributions of R can be approximated by double exponential (Laplace) distributions in the central parts and power-law distributions in the tails. For each of these variables we further find a power-law dependence of the standard deviation sigma(R) on the average size of the economic variable with a scaling exponent surprisingly close to that found for the gross domestic product (GDP) [Phys. Rev. Lett. 81, 3275 (1998)]. By analyzing annual logarithmic growth rates R of wages of 161 different occupations, we find a power-law dependence of the standard deviation sigma(R) on the average value of the wages with a scaling exponent beta approximately 0.14 close to those found for the growth of exports, imports, debt, and the growth of the GDP. In contrast to these findings, we observe for payroll data collected from 50 states of the USA that the standard deviation sigma(R) of the annual logarithmic growth rate R increases monotonically with the average value of payroll. However, also in this case we observe a power-law dependence of sigma(R) on the average payroll with a scaling exponent beta approximately -0.08 . Based on these observations we propose a stochastic process for multiple cross-correlated variables where for each variable (i) the distribution of logarithmic growth rates decays exponentially in the central part, (ii) the distribution of the logarithmic growth rate decays algebraically in the far tails, and (iii) the standard deviation of the logarithmic growth rate depends algebraically on the average size of the stochastic variable.

Coulomb fission in multiply charged molecular clusters: Experiment and theory

NASA Astrophysics Data System (ADS)

Harris, Christopher; Baptiste, Joshua; Lindgren, Eric B.; Besley, Elena; Stace, Anthony J.

2017-04-01

A series of three multiply charged molecular clusters, (C6H6)nz+ (benzene), (CH3CNnz) + (acetonitrile), and (C4H8O)nz+ (tetrahydrofuran), where the charge z is either 3 or 4, have been studied for the purpose of identifying the patterns of behaviour close to the charge instability limit. Experiments show that on a time scale of ˜10-4 s, ions close to the limit undergo Coulomb fission where the observed pathways exhibit considerable asymmetry in the sizes of the charged fragments and are all associated with kinetic (ejection) energies of between 1.4 and 2.2 eV. Accurate kinetic energies have been determined through a computer simulation of peak profiles recorded in the experiments and the results modelled using a theory formulated to describe how charged particles of dielectric materials interact with one another [E. Bichoutskaia et al., J. Chem. Phys. 133, 024105 (2010)]. The calculated electrostatic interaction energy between separating fragments gives an accurate account for the measured kinetic energies and also supports the conclusion that +4 ions fragment into +3 and +1 products as opposed to the alternative of two +2 fragments. This close match between the theory and experiment reinforces the assumption that a significant fraction of excess charge resides on the surfaces of the fragment ions. It is proposed that the high degree of asymmetry seen in the fragmentation patterns of the multiply charged clusters is due, in part, to limits imposed by the time window during which observations are made.

Gas-liquid coexistence for the boson square-well fluid and the (4)He binodal anomaly.

PubMed

Fantoni, Riccardo

2014-08-01

The binodal of a boson square-well fluid is determined as a function of the particle mass through a quantum Gibbs ensemble Monte Carlo algorithm devised by R. Fantoni and S. Moroni [J. Chem. Phys. (to be published)]. In the infinite mass limit we recover the classical result. As the particle mass decreases, the gas-liquid critical point moves at lower temperatures. We explicitly study the case of a quantum delocalization de Boer parameter close to the one of (4)He. For comparison, we also determine the gas-liquid coexistence curve of (4)He for which we are able to observe the binodal anomaly below the λ-transition temperature.

Theory of the Lattice Thermal Conductivity of Nanowires

NASA Astrophysics Data System (ADS)

Broido, D. A.; Mingo, N.

2004-03-01

Thermal transport in semiconductor nanowires is of considerable scientific interest, and its understanding is important as well for potential applications[1]. We present a theory of the lattice thermal conductivity along semiconductor nanowires which includes anharmonic phonon-phonon scattering as well as defect and boundary scattering. These latter two scattering mechanisms are treated in relaxation time approximations. Our theory provides an iterative solution [2] of the phonon Boltzmann equation in which the full nanowire phonon dispersions and modes obtained from lattice dynamics calculations are included consistently in treating the anharmonic three-phonon scattering. We calculate the lattice thermal conductivity of Si nanowires as a function of temperature and wire thickness, and we compare our results with recent measurements [3], and with previous calculations in the relaxation time approximation [4].-------- [1] D. Cahill, W. ford, K. Goodson, G. D. Mahan, A. Majumdar, H. J. Maris, R. Merlin and S. Phillpot, J. Appl. Phys. 93, 793 (2003). [2] M. Omini and A. Sparavigna, Nuovo Cimento, D 19, 1537 (1997). [3] D. Li, Y. Wu, P. Kim, L. Shi, P. Yang and A. Majumdar, Appl. Phys. Lett. 83, 2934 (2003). [4] N. Mingo, Phys. Rev. B 68, 113308 (2003).

Note on tachyon moduli and closed strings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carneiro da Cunha, Bruno

2008-07-15

The collective behavior of the SL(2,R) covariant brane states of noncritical c=1 string theory, found in a previous work, is studied in the Fermi liquid approximation. It is found that such states mimic the coset WZW model, whereas only by further restrictions one recovers the double-scaling limit which was purported to be equivalent to closed string models. Another limit is proposed, inspired by the tachyon condensation ideas, where the spectrum is the same of two-dimensional string theory. We close by noting some strange connections between vacuum states of the theory in their different interpretations.

Low-energy positron scattering by pyrimidine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barbosa, Alessandra Souza; Pastega, Diego F.; Bettega, Márcio H. F., E-mail: bettega@fisica.ufpr.br

2015-12-28

This work reports elastic integral and differential cross sections for positron collisions with pyrimidine, for energies up to 20 eV. The cross sections were computed with the Schwinger multichannel method in the static plus polarization approximation. We also employed the Born closure procedure to account for the long range potential due to the permanent dipole moment of the molecule. Our results are compared with the experimental total cross section of Zecca et al. [J. Phys. B 43, 215204 (2010)], the experimental grand-total, quasi-elastic integral and differential cross section of Palihawadana et al. [Phys. Rev. A 88, 12717 (2013)]. We alsomore » compare our results with theoretical integral and differential cross sections obtained by Sanz et al. [Phys. Rev. A 88, 62704 (2013)] with the R-matrix and the independent atom model with screening-corrected additivity rule methods, and with the results computed by Franz and Gianturco [Phys. Rev. A 88, 042711 (2013)] using model correlation-polarization potentials. The agreement between the theory and the experiment is encouraging.« less

Reply to "Comment on `Flow of wet granular materials: A numerical study' "

NASA Astrophysics Data System (ADS)

Khamseh, Saeed; Roux, Jean-Noël; Chevoir, François

2017-07-01

In his Comment on our paper [Phys. Rev. E 92, 022201 (2015), 10.1103/PhysRevE.92.022201], Chareyre criticizes, as inaccurate, the simple approach we adopted to explain the strong enhancement of the quasistatic shear strength of the material caused by capillary cohesion. He also observes that a similar form of the "effective stress" approach, accounting for the capillary shear stress, which we neglected, results in a quantitatively correct prediction of this yield stress. We agree with these remarks, which we deem quite relevant and valuable. We nevertheless point out that the initial approximation, despite ˜25 % errors on shear strength in the worst cases, provides a convenient estimate of the Mohr-Coulomb cohesion of the material, which is directly related to the coordination number. We argue that the effective stress assumption, despite its surprising success in the range of states explored in Khamseh et al. [Phys. Rev. E 92, 022201 (2015), 10.1103/PhysRevE.92.022201], is bound to fail in strongly cohesion-dominated material states.

Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium

NASA Astrophysics Data System (ADS)

Dou, Wenjie; Subotnik, Joseph E.

2018-02-01

In a recent publication [W. Dou et al., Phys. Rev. Lett. 119, 046001 (2017), 10.1103/PhysRevLett.119.046001], using the quantum-classical Liouville equation (QCLE), we derived a very general form for the electronic friction felt by a molecule moving near one or many metal surfaces. Moreover, we have already proved the equivalence of the QCLE electronic friction with the Head-Gordon-Tully model as well as a generalized version of von Oppen's nonequilibrium Green's function (NEGF) method at equilibrium [W. Dou and J. E. Subotnik, Phys. Rev. B 96, 104305 (2017), 10.1103/PhysRevB.96.104305]. In the present paper, we now further prove the equivalence between the QCLE friction and the NEGF friction for the case of multiple metal surfaces and an out-of-equilibrium electronic current without electron-electron interactions. The present results reinforce our recent claim that there is only one universal electronic friction tensor arising from the Born-Oppenheimer approximation.

Comment on "Fractional quantum mechanics" and "Fractional Schrödinger equation"

NASA Astrophysics Data System (ADS)

Wei, Yuchuan

2016-06-01

In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000), 10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002), 10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantum mechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantum mechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination.

Comment on "Fractional quantum mechanics" and "Fractional Schrödinger equation".

PubMed

Wei, Yuchuan

2016-06-01

In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000)10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002)10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantum mechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantum mechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination.

Interfacial growth as a model of tube-width heterogeneities in concentrated solutions of stiff polymers

NASA Astrophysics Data System (ADS)

Sharma, Rati; Cherayil, Binny J.

2013-06-01

Recent experimental measurements of the distribution P(w) of transverse chain fluctuations w in concentrated solutions of F-actin filaments [B. Wang, J Guan, S. M. Anthony, S. C. Bae, K. S. Schweizer, and S. Granick, Phys. Rev. Lett. 104, 118301 (2010), 10.1103/PhysRevLett.104.118301; J. Glaser, D. Chakraborty, K. Kroy, I. Lauter, M. Degawa, N. Kirchgessner, B. Hoffmann, R. Merkel, and M. Giesen, Phys. Rev. Lett. 105, 037801 (2010)], 10.1103/PhysRevLett.105.037801 are shown to be well-fit to an expression derived from a model of the conformations of a single harmonically confined weakly bendable rod. The calculation of P(w) is carried out essentially exactly within a path integral approach that was originally applied to the study of one-dimensional randomly growing interfaces. Our results are generally as successful in reproducing experimental trends as earlier approximate results obtained from more elaborate many-chain treatments of the confining tube potential.

Statically screened ion potential and Bohm potential in a quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moldabekov, Zhandos; Institute for Experimental and Theoretical Physics, Al-Farabi Kazakh National University, 71 Al-Farabi Str., 050040 Almaty; Schoof, Tim

2015-10-15

The effective potential Φ of a classical ion in a weakly correlated quantum plasma in thermodynamic equilibrium at finite temperature is well described by the random phase approximation screened Coulomb potential. Additionally, collision effects can be included via a relaxation time ansatz (Mermin dielectric function). These potentials are used to study the quality of various statically screened potentials that were recently proposed by Shukla and Eliasson (SE) [Phys. Rev. Lett. 108, 165007 (2012)], Akbari-Moghanjoughi (AM) [Phys. Plasmas 22, 022103 (2015)], and Stanton and Murillo (SM) [Phys. Rev. E 91, 033104 (2015)] starting from quantum hydrodynamic (QHD) theory. Our analysis revealsmore » that the SE potential is qualitatively different from the full potential, whereas the SM potential (at any temperature) and the AM potential (at zero temperature) are significantly more accurate. This confirms the correctness of the recently derived [Michta et al., Contrib. Plasma Phys. 55, 437 (2015)] pre-factor 1/9 in front of the Bohm term of QHD for fermions.« less

Functional renormalization group and bosonization as a solver for 2D fermionic Hubbard models

NASA Astrophysics Data System (ADS)

Schuetz, Florian; Marston, Brad

2007-03-01

The functional renormalization group (fRG) provides an unbiased framework to analyze competing instabilities in two-dimensional electron systems and has been used extensively over the past decade [1]. In order to obtain an equally unbiased tool to interprete the flow, we investigate the combination of a many-patch, one-loop calculation with higher dimensional bosonization [2] of the resulting low-energy action. Subsequently a semi-classical approximation [3] can be used to describe the resulting phases. The spinless Hubbard model on a square lattice with nearest neighbor repulsion is investigated as a test case. [1] M. Salmhofer and C. Honerkamp, Prog. Theor. Phys. 105, 1 (2001). [2] A. Houghton, H.-J. Kwon, J. B. Marston, Adv.Phys. 49, 141 (2000); P. Kopietz, Bosonization of interacting fermions in arbitrary dimensions, (Springer, Berlin, 1997). [3] H.-H. Lin, L. Balents, M. P. A. Fisher, Phys. Rev. B 56, 6569 6593 (1997); J. O. Fjaerestad, J. B. Marston, U. Schollwoeck, Ann. Phys. (N.Y.) 321, 894 (2006).

Effects of polarization direction on laser-assisted free-free scattering

NASA Astrophysics Data System (ADS)

deHarak, B. A.; Kim, B. N.; Weaver, C. M.; Martin, N. L. S.; Siavashpouri, Mahsa; Nosarzewski, Benjamin

2016-06-01

This work will detail the effects of laser polarization direction (relative to the momentum transfer direction) on laser-assisted free-free scattering. Such processes play a role in the gas breakdown that occurs in electric discharges as well as providing a method for the laser heating of a plasma (Musa et al 2010 J. Phys. B: At. Mol. Opt. Phys. 43 175201, Mason 1993 Rep. Prog. Phys. 56 1275). Experimental results will be presented for electron-helium scattering in the presence of an Nd:YAG laser field (hν =1.17 eV) where the polarization direction was varied in a plane that is perpendicular to the scattering plane. To date, all of our experimental results are well described by the Kroll-Watson approximation (KWA) (Kroll and Watson 1973 Phys. Rev. A 8 804). The good agreement between our experiments and calculations using the KWA includes the case where the polarization is perpendicular to the momentum transfer direction, for which the KWA predicts vanishing cross section; other workers have found that the KWA tends to be inaccurate for cases where it predicts small cross sections (e.g. Musa et al 2010 J. Phys. B: At. Mol. Opt. Phys. 43 175201). We also present simulations of the effects that multiple scattering might have on experimental measurements. In particular, we examine conditions that are expected to be similar to those of the experiments reported by Wallbank and Holmes (Wallbank and Holmes 1993 Phys. Rev. A 48 R2515).

Entropy and temperature from black-hole/near-horizon-CFT duality

NASA Astrophysics Data System (ADS)

Rodriguez, Leo; Yildirim, Tuna

2010-08-01

We construct a two-dimensional CFT, in the form of a Liouville theory, in the near-horizon limit of four- and three-dimensional black holes. The near-horizon CFT assumes two-dimensional black hole solutions first introduced by Christensen and Fulling (1977 Phys. Rev. D 15 2088-104) and expanded to a greater class of black holes via Robinson and Wilczek (2005 Phys. Rev. Lett. 95 011303). The two-dimensional black holes admit a Diff(S1) subalgebra, which upon quantization in the horizon limit becomes Virasoro with calculable central charge. This charge and the lowest Virasoro eigen-mode reproduce the correct Bekenstein-Hawking entropy of the four- and three-dimensional black holes via the known Cardy formula (Blöte et al 1986 Phys. Rev. Lett. 56 742; Cardy 1986 Nucl. Phys. B 270 186). Furthermore, the two-dimensional CFT's energy-momentum tensor is anomalous. However, in the horizon limit the energy-momentum tensor becomes holomorphic equaling the Hawking flux of the four- and three-dimensional black holes. This encoding of both entropy and temperature provides a uniformity in the calculation of black hole thermodynamic and statistical quantities for the non-local effective action approach.

Particle-vortex symmetric liquid

NASA Astrophysics Data System (ADS)

Mulligan, Michael

2017-01-01

We introduce an effective theory with manifest particle-vortex symmetry for disordered thin films undergoing a magnetic field-tuned superconductor-insulator transition. The theory may enable one to access both the critical properties of the strong-disorder limit, which has recently been confirmed by Breznay et al. [Proc. Natl. Acad. Sci. USA 113, 280 (2016), 10.1073/pnas.1522435113] to exhibit particle-vortex symmetric electrical response, and the nearby metallic phase discovered earlier by Mason and Kapitulnik [Phys. Rev. Lett. 82, 5341 (1999), 10.1103/PhysRevLett.82.5341] in less disordered samples. Within the effective theory, the Cooper-pair and field-induced vortex degrees of freedom are simultaneously incorporated into an electrically neutral Dirac fermion minimally coupled to a (emergent) Chern-Simons gauge field. A derivation of the theory follows upon mapping the superconductor-insulator transition to the integer quantum Hall plateau transition and the subsequent use of Son's particle-hole symmetric composite Fermi liquid. Remarkably, particle-vortex symmetric response does not require the introduction of disorder; rather, it results when the Dirac fermions exhibit vanishing Hall effect. The theory predicts approximately equal (diagonal) thermopower and Nernst signal with a deviation parameterized by the measured electrical Hall response at the symmetric point.

Matrix Formalism of Synchrobetatron Coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Xiaobiao; /SLAC

In this paper we present a complete linear synchrobetatron coupling formalism by studying the transfer matrix which describes linear horizontal and longitudinal motions. With the technique established in the linear horizontal-vertical coupling study [D. Sagan and D. Rubin, Phys. Rev. ST Accel. Beams 2, 074001 (1999)], we found a transformation to block diagonalize the transfer matrix and decouple the betatron motion and the synchrotron motion. By separating the usual dispersion term from the horizontal coordinate first, we were able to obtain analytic expressions of the transformation under reasonable approximations. We also obtained the perturbations to the betatron tune and themore » Courant-Snyder functions. The closed orbit changes due to finite energy gains at rf cavities and radiation energy losses were also studied by the 5 x 5 extended transfer matrix with the fifth column describing kicks in the 4-dimension phase space.« less

Collisions of O+ with He at low energies

NASA Astrophysics Data System (ADS)

Joseph, Dwayne C.; Saha, B. C.; Zhao, L. B.

2009-05-01

We have investigated the following charge transfer processO^+( ^4S^0, ^2D^0, ^2P^0)+He->O( ^3P)+He^+-δE using the full quantum [1] and semi-classical molecular [2]orbital close-coupling (MOCC) approximations. The quantum MOCC equations are solved numerically in the adiabatic representation [3]. Using MRD-CI package [4] the ab initio configuration interaction calculation is carried out for potential energies. Details of our findings will be reported in the conference. [1] B. H. Bransden and M. R. C. McDowell, ``Charge Exchange and the Theory of Ion-Atom Collisions'', Clarendon Press, Oxford, 1992. [2] M. Kimura and N. F. Lane, At. Mol. Opt. Phys 26, 79 (1990). [3] J. P. Braga and J. C. Belchoir, J. Comput. Chem 17, 1559 (1996). [4] R. J. Buenker, ``Current Aspects of Quantum Chemistry 1981, Vol 21, edited by R. Carbo (Elsevier, Amsterdam), p 17.

Ionization of Atoms by Slow Heavy Particles, Including Dark Matter.

PubMed

Roberts, B M; Flambaum, V V; Gribakin, G F

2016-01-15

Atoms and molecules can become ionized during the scattering of a slow, heavy particle off a bound electron. Such an interaction involving leptophilic weakly interacting massive particles (WIMPs) is a promising possible explanation for the anomalous 9σ annual modulation in the DAMA dark matter direct detection experiment [R. Bernabei et al., Eur. Phys. J. C 73, 2648 (2013)]. We demonstrate the applicability of the Born approximation for such an interaction by showing its equivalence to the semiclassical adiabatic treatment of atomic ionization by slow-moving WIMPs. Conventional wisdom has it that the ionization probability for such a process should be exponentially small. We show, however, that due to nonanalytic, cusplike behavior of Coulomb functions close to the nucleus this suppression is removed, leading to an effective atomic structure enhancement. We also show that electron relativistic effects actually give the dominant contribution to such a process, enhancing the differential cross section by up to 1000 times.

Near equilibrium dynamics of nonhomogeneous Kirchhoff filaments in viscous media

NASA Astrophysics Data System (ADS)

Fonseca, A. F.; de Aguiar, M. A.

2001-01-01

We study the near equilibrium dynamics of nonhomogeneous elastic filaments in viscous media using the Kirchhoff model of rods. Viscosity is incorporated in the model as an external force, which we approximate by the resistance felt by an infinite cylinder immersed in a slowly moving fluid. We use the recently developed method of Goriely and Tabor [Phys. Rev. Lett. 77, 3537 (1996); Physica D 105, 20 (1997); 105, 45 (1997)] to study the dynamics in the vicinity of the simplest equilibrium solution for a closed rod with nonhomogeneous distribution of mass, namely, the planar ring configuration. We show that small variations of the mass density along the rod are sufficient to couple the symmetric modes of the homogeneous rod problem, producing asymmetric deformations that modify substantially the dynamical coiling, even at quite low Reynolds number. The higher-density segments of the rod tend to become more rigid and less coiled. We comment on possible applications to DNA.

Near equilibrium dynamics of nonhomogeneous Kirchhoff filaments in viscous media.

PubMed

Fonseca, A F; de Aguiar, M A

2001-01-01

We study the near equilibrium dynamics of nonhomogeneous elastic filaments in viscous media using the Kirchhoff model of rods. Viscosity is incorporated in the model as an external force, which we approximate by the resistance felt by an infinite cylinder immersed in a slowly moving fluid. We use the recently developed method of Goriely and Tabor [Phys. Rev. Lett. 77, 3537 (1996); Physica D 105, 20 (1997); 105, 45 (1997)] to study the dynamics in the vicinity of the simplest equilibrium solution for a closed rod with nonhomogeneous distribution of mass, namely, the planar ring configuration. We show that small variations of the mass density along the rod are sufficient to couple the symmetric modes of the homogeneous rod problem, producing asymmetric deformations that modify substantially the dynamical coiling, even at quite low Reynolds number. The higher-density segments of the rod tend to become more rigid and less coiled. We comment on possible applications to DNA.

Calculation of the detection limit in radiation measurements with systematic uncertainties

NASA Astrophysics Data System (ADS)

Kirkpatrick, J. M.; Russ, W.; Venkataraman, R.; Young, B. M.

2015-06-01

The detection limit (LD) or Minimum Detectable Activity (MDA) is an a priori evaluation of assay sensitivity intended to quantify the suitability of an instrument or measurement arrangement for the needs of a given application. Traditional approaches as pioneered by Currie rely on Gaussian approximations to yield simple, closed-form solutions, and neglect the effects of systematic uncertainties in the instrument calibration. These approximations are applicable over a wide range of applications, but are of limited use in low-count applications, when high confidence values are required, or when systematic uncertainties are significant. One proposed modification to the Currie formulation attempts account for systematic uncertainties within a Gaussian framework. We have previously shown that this approach results in an approximation formula that works best only for small values of the relative systematic uncertainty, for which the modification of Currie's method is the least necessary, and that it significantly overestimates the detection limit or gives infinite or otherwise non-physical results for larger systematic uncertainties where such a correction would be the most useful. We have developed an alternative approach for calculating detection limits based on realistic statistical modeling of the counting distributions which accurately represents statistical and systematic uncertainties. Instead of a closed form solution, numerical and iterative methods are used to evaluate the result. Accurate detection limits can be obtained by this method for the general case.

mBEEF-vdW: Robust fitting of error estimation density functionals

NASA Astrophysics Data System (ADS)

Lundgaard, Keld T.; Wellendorff, Jess; Voss, Johannes; Jacobsen, Karsten W.; Bligaard, Thomas

2016-06-01

We propose a general-purpose semilocal/nonlocal exchange-correlation functional approximation, named mBEEF-vdW. The exchange is a meta generalized gradient approximation, and the correlation is a semilocal and nonlocal mixture, with the Rutgers-Chalmers approximation for van der Waals (vdW) forces. The functional is fitted within the Bayesian error estimation functional (BEEF) framework [J. Wellendorff et al., Phys. Rev. B 85, 235149 (2012), 10.1103/PhysRevB.85.235149; J. Wellendorff et al., J. Chem. Phys. 140, 144107 (2014), 10.1063/1.4870397]. We improve the previously used fitting procedures by introducing a robust MM-estimator based loss function, reducing the sensitivity to outliers in the datasets. To more reliably determine the optimal model complexity, we furthermore introduce a generalization of the bootstrap 0.632 estimator with hierarchical bootstrap sampling and geometric mean estimator over the training datasets. Using this estimator, we show that the robust loss function leads to a 10 % improvement in the estimated prediction error over the previously used least-squares loss function. The mBEEF-vdW functional is benchmarked against popular density functional approximations over a wide range of datasets relevant for heterogeneous catalysis, including datasets that were not used for its training. Overall, we find that mBEEF-vdW has a higher general accuracy than competing popular functionals, and it is one of the best performing functionals on chemisorption systems, surface energies, lattice constants, and dispersion. We also show the potential-energy curve of graphene on the nickel(111) surface, where mBEEF-vdW matches the experimental binding length. mBEEF-vdW is currently available in gpaw and other density functional theory codes through Libxc, version 3.0.0.

A Short Note on the Scaling Function Constant Problem in the Two-Dimensional Ising Model

NASA Astrophysics Data System (ADS)

Bothner, Thomas

2018-02-01

We provide a simple derivation of the constant factor in the short-distance asymptotics of the tau-function associated with the 2-point function of the two-dimensional Ising model. This factor was first computed by Tracy (Commun Math Phys 142:297-311, 1991) via an exponential series expansion of the correlation function. Further simplifications in the analysis are due to Tracy and Widom (Commun Math Phys 190:697-721, 1998) using Fredholm determinant representations of the correlation function and Wiener-Hopf approximation results for the underlying resolvent operator. Our method relies on an action integral representation of the tau-function and asymptotic results for the underlying Painlevé-III transcendent from McCoy et al. (J Math Phys 18:1058-1092, 1977).

Linearly exact parallel closures for slab geometry

NASA Astrophysics Data System (ADS)

Ji, Jeong-Young; Held, Eric D.; Jhang, Hogun

2013-08-01

Parallel closures are obtained by solving a linearized kinetic equation with a model collision operator using the Fourier transform method. The closures expressed in wave number space are exact for time-dependent linear problems to within the limits of the model collision operator. In the adiabatic, collisionless limit, an inverse Fourier transform is performed to obtain integral (nonlocal) parallel closures in real space; parallel heat flow and viscosity closures for density, temperature, and flow velocity equations replace Braginskii's parallel closure relations, and parallel flow velocity and heat flow closures for density and temperature equations replace Spitzer's parallel transport relations. It is verified that the closures reproduce the exact linear response function of Hammett and Perkins [Phys. Rev. Lett. 64, 3019 (1990)] for Landau damping given a temperature gradient. In contrast to their approximate closures where the vanishing viscosity coefficient numerically gives an exact response, our closures relate the heat flow and nonvanishing viscosity to temperature and flow velocity (gradients).

Experimental Test of Heisenberg's Measurement Uncertainty Relation Based on Statistical Distances

NASA Astrophysics Data System (ADS)

Ma, Wenchao; Ma, Zhihao; Wang, Hengyan; Chen, Zhihua; Liu, Ying; Kong, Fei; Li, Zhaokai; Peng, Xinhua; Shi, Mingjun; Shi, Fazhan; Fei, Shao-Ming; Du, Jiangfeng

2016-04-01

Incompatible observables can be approximated by compatible observables in joint measurement or measured sequentially, with constrained accuracy as implied by Heisenberg's original formulation of the uncertainty principle. Recently, Busch, Lahti, and Werner proposed inaccuracy trade-off relations based on statistical distances between probability distributions of measurement outcomes [P. Busch et al., Phys. Rev. Lett. 111, 160405 (2013); P. Busch et al., Phys. Rev. A 89, 012129 (2014)]. Here we reformulate their theoretical framework, derive an improved relation for qubit measurement, and perform an experimental test on a spin system. The relation reveals that the worst-case inaccuracy is tightly bounded from below by the incompatibility of target observables, and is verified by the experiment employing joint measurement in which two compatible observables designed to approximate two incompatible observables on one qubit are measured simultaneously.

Experimental Test of Heisenberg's Measurement Uncertainty Relation Based on Statistical Distances.

PubMed

Ma, Wenchao; Ma, Zhihao; Wang, Hengyan; Chen, Zhihua; Liu, Ying; Kong, Fei; Li, Zhaokai; Peng, Xinhua; Shi, Mingjun; Shi, Fazhan; Fei, Shao-Ming; Du, Jiangfeng

2016-04-22

Incompatible observables can be approximated by compatible observables in joint measurement or measured sequentially, with constrained accuracy as implied by Heisenberg's original formulation of the uncertainty principle. Recently, Busch, Lahti, and Werner proposed inaccuracy trade-off relations based on statistical distances between probability distributions of measurement outcomes [P. Busch et al., Phys. Rev. Lett. 111, 160405 (2013); P. Busch et al., Phys. Rev. A 89, 012129 (2014)]. Here we reformulate their theoretical framework, derive an improved relation for qubit measurement, and perform an experimental test on a spin system. The relation reveals that the worst-case inaccuracy is tightly bounded from below by the incompatibility of target observables, and is verified by the experiment employing joint measurement in which two compatible observables designed to approximate two incompatible observables on one qubit are measured simultaneously.

Towards improved photovoltaic conversion using dilute magnetic semiconductors (abstract only)

NASA Astrophysics Data System (ADS)

Olsson, Pär; Guillemoles, J.-F.; Domain, C.

2008-02-01

Present photovoltaic devices, based on p/n junctions, are limited from first principles to maximal efficiencies of 31% (40% under full solar concentration; Shockley and Queisser 1961 J. Appl. Phys. 32 510). However, more innovative schemes may overcome the Shockley-Queisser limit since the theoretical maximal efficiency of solar energy conversion is higher than 85% (Harder and Würfel 2003 Semicond. Sci. Technol. 18 S151). To date, the only practical realization of such an innovative scheme has been multi-junction devices, which at present hold the world record for efficiency at nearly 41% at significant solar concentration (US DOE news site: http://www.energy.gov/news/4503.htm). It has been proposed that one could make use of the solar spectrum in much the same way as the multi-junction devices do but in a single cell, using impurity induced intermediate levels to create gaps of different sizes. This intermediate level semiconductor (ILSC) concept (Green and Wenham 1994 Appl. Phys. Lett. 65 2907; Luque and Martí1997 Phys. Rev. Lett. 78 5014) has a maximal efficiency similar to that of multi-junction devices but suffers from prohibitively large non-radiative recombination rates. We here propose to use a ferromagnetic impurity scheme in order to reduce the non-radiative recombination rates while maintaining the high theoretical maximum efficiency of the ILSC scheme, that is about 46%. Using density functional theory calculations, the electronic and energetic properties of transition metal impurities for a wide range of semiconductors have been analysed. Of the several hundred compounds studied, only a few fulfil the design criteria that we present here. As an example, wide gap AlP is one of the most promising compounds. It was found that inclusion of significant amounts of Mn in AlP induces band structures providing conversion efficiencies potentially close to the theoretical maximum, with an estimated Curie temperature reaching above 100 K.

Generalized eigenstate typicality in translation-invariant quasifree fermionic models

NASA Astrophysics Data System (ADS)

Riddell, Jonathon; Müller, Markus P.

2018-01-01

We demonstrate a generalized notion of eigenstate thermalization for translation-invariant quasifree fermionic models: the vast majority of eigenstates satisfying a finite number of suitable constraints (e.g., fixed energy and particle number) have the property that their reduced density matrix on small subsystems approximates the corresponding generalized Gibbs ensemble. To this end, we generalize analytic results by H. Lai and K. Yang [Phys. Rev. B 91, 081110(R) (2015), 10.1103/PhysRevB.91.081110] and illustrate the claim numerically by example of the Jordan-Wigner transform of the XX spin chain.

Survival of Rydberg atoms in intense laser fields and the role of nondipole effects

NASA Astrophysics Data System (ADS)

Klaiber, Michael; Dimitrovski, Darko

2015-02-01

We consider the interaction of Rydberg atoms with strong infrared laser pulses using an approach based on the Magnus expansion of the time evolution operator. First-order corrections beyond the electric dipole approximation are also included in the theory. We illustrate the dynamics of the interaction at the parameters of the experiment [Eichmann et al., Phys. Rev. Lett. 110, 203002 (2013), 10.1103/PhysRevLett.110.203002]. It emerges that the depletion of Rydberg atoms in this regime comes predominantly from the nondipole effects.

Thermodynamics of quantum spacetime histories

NASA Astrophysics Data System (ADS)

Smolin, Lee

2017-11-01

We show that the simplicity constraints, which define the dynamics of spin foam models, imply, and are implied by, the first law of thermodynamics, when the latter is applied to causal diamonds in the quantum spacetime. This result reveals an intimate connection between the holographic nature of gravity, as reflected by the Bekenstein entropy, and the fact that general relativity and other gravitational theories can be understood as constrained topological field theories. To state and derive this correspondence we describe causal diamonds in the causal structure of spin foam histories and generalize arguments given for the near horizon region of black holes by Frodden, Gosh and Perez [Phys. Rev. D 87, 121503 (2013); , 10.1103/PhysRevD.87.121503Phys. Rev. D 89, 084069 (2014); , 10.1103/PhysRevD.89.084069Phys. Rev. Lett. 107, 241301 (2011); , 10.1103/PhysRevLett.107.241301Phys. Rev. Lett.108, 169901(E) (2012)., 10.1103/PhysRevLett.108.169901] and Bianchi [arXiv:1204.5122.]. This allows us to apply a recent argument of Jacobson [Phys. Rev. Lett. 116, 201101 (2016).10.1103/PhysRevLett.116.201101] to show that if a spin foam history has a semiclassical limit described in terms of a smooth metric geometry, that geometry satisfies the Einstein equations. These results suggest also a proposal for a quantum equivalence principle.

Surface phonons in the topological insulators Bi2Se3 and Bi2Te3

NASA Astrophysics Data System (ADS)

Boulares, Ibrahim; Shi, Guangsha; Kioupakis, Emmanouil; Lošťák, Petr; Uher, Ctirad; Merlin, Roberto

2018-03-01

Raman scattering [K. M. F. Shahil et al., Appl. Phys. Lett. 96, 153103 (2010), V. Gnezdilov et al., Phys. Rev. B 84, 195118 (2011) and H. -H. Kung et al., Phys. Rev. B 95, 245406 (2017)], inelastic helium scattering [X. Zhu et al., Phys. Rev. Lett. 107, 186102 (2011)] and photoemission experiments [J. A. Sobota et al., Phys. Rev. Lett. 113, 157401 (2014)] on the topological insulators Bi2Se3 and Bi2Te3 show features in the range ∼ 50-160 cm-1, which have been assigned alternatively to Raman-forbidden, bulk infrared modes arising from symmetry breaking at the surface or to surface phonons, which couple to the topologically protected electronic states. Here, we present temperature- and wavelength- dependent Raman studies showing additional modes we ascribe to surface phonons in both Bi2Se3 and Bi2Te3. Our assignment is supported by density functional theory calculations revealing surface phonons at frequencies close to those of the extra peaks in the Raman data. The theoretical results also indicate that these modes are not a consequence of spin-orbit coupling and, thus, that their occurrence is unrelated to the topological properties of these materials.

Ionic screening and dissociation are crucial for understanding chemical self-propulsion in polar solvents.

PubMed

Brown, Aidan T; Poon, Wilson C K; Holm, Christian; de Graaf, Joost

2017-02-08

Polar solvents like water support the bulk dissociation of themselves and their solutes into ions, and the re-association of these ions into neutral molecules in a dynamic equilibrium, e.g., H 2 O 2 ⇌ H + + HO 2 - . Using continuum theory, we study the influence of these association-dissociation reactions on the self-propulsion of colloids driven by surface chemical reactions (chemical swimmers). We find that association-dissociation reactions should have a strong influence on swimmers' behaviour, and therefore should be included in future modelling. In particular, such bulk reactions should permit charged swimmers to propel electrophoretically even if all species involved in the surface reactions are neutral. The bulk reactions also significantly modify the predicted speed of chemical swimmers propelled by ionic currents, by up to an order of magnitude. For swimmers whose surface reactions produce both anions and cations (ionic self-diffusiophoresis), the bulk reactions produce an additional reactive screening length, analogous to the Debye length in electrostatics. This in turn leads to an inverse relationship between swimmer radius and swimming speed, which could provide an alternative explanation for recent experimental observations on Pt-polystyrene Janus swimmers [S. Ebbens et al., Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 2012, 85, 020401]. We also use our continuum theory to investigate the effect of the Debye screening length itself, going beyond the infinitely-thin-screening-length approximation used by previous analytical theories. We identify significant departures from this limiting behaviour for micron-sized swimmers under typical experimental conditions and find that the approximation fails entirely for nanoscale swimmers.

No need for external orthogonality in subsystem density-functional theory.

PubMed

Unsleber, Jan P; Neugebauer, Johannes; Jacob, Christoph R

2016-08-03

Recent reports on the necessity of using externally orthogonal orbitals in subsystem density-functional theory (SDFT) [Annu. Rep. Comput. Chem., 8, 2012, 53; J. Phys. Chem. A, 118, 2014, 9182] are re-investigated. We show that in the basis-set limit, supermolecular Kohn-Sham-DFT (KS-DFT) densities can exactly be represented as a sum of subsystem densities, even if the subsystem orbitals are not externally orthogonal. This is illustrated using both an analytical example and in basis-set free numerical calculations for an atomic test case. We further show that even with finite basis sets, SDFT calculations using accurate reconstructed potentials can closely approach the supermolecular KS-DFT density, and that the deviations between SDFT and KS-DFT decrease as the basis-set limit is approached. Our results demonstrate that formally, there is no need to enforce external orthogonality in SDFT, even though this might be a useful strategy when developing projection-based DFT embedding schemes.

Electrophoresis of fd-virus particles: experiments and an analysis of the effect of finite rod lengths.

PubMed

Buitenhuis, Johan

2012-09-18

The electrophoretic mobility of rodlike fd viruses is measured and compared to theory, with the theoretical calculations performed according to Stigter (Stigter, D. Charged Colloidal Cylinder with a Gouy Double-Layer. J. Colloid Interface Sci. 1975, 53, 296-306. Stigter, D. Electrophoresis of Highly Charged Colloidal Cylinders in Univalent Salt- Solutions. 1. Mobility in Transverse Field. J. Phys. Chem. 1978, 82, 1417-1423. Stigter, D. Electrophoresis of Highly Charged Colloidal Cylinders in Univalent Salt Solutions. 2. Random Orientation in External Field and Application to Polyelectrolytes. J. Phys. Chem. 1978, 82, 1424-1429. Stigter, D. Theory of Conductance of Colloidal Electrolytes in Univalent Salt Solutions. J. Phys. Chem. 1979, 83, 1663-1670), who describes the electrophoretic mobility of infinite cylinders including relaxation effects. Using the dissociation constants of the ionizable groups on the surfaces of the fd viruses, we can calculate the mobility without any adjustable parameter (apart from the possible Stern layer thickness). In addition, the approximation in the theoretical description of Stigter (and others) of using a model of infinitely long cylinders, which consequently is independent of the aspect ratio, is examined by performing more elaborate numerical calculations for finite cylinders. It is shown that, although the electrophoretic mobility of cylindrical particles in the limit of low ionic strength depends on the aspect ratio much more than "end effects", at moderate and high ionic strengths the finite and infinite cylinder models differ only to a degree that can be attributed to end effects. Furthermore, the range of validity of the Stokes regime is systematically calculated.

Statistical mechanics of two-dimensional shuffled foams: Geometry-topology correlation in small or large disorder limits

NASA Astrophysics Data System (ADS)

Durand, Marc; Kraynik, Andrew M.; van Swol, Frank; Käfer, Jos; Quilliet, Catherine; Cox, Simon; Ataei Talebi, Shirin; Graner, François

2014-06-01

Bubble monolayers are model systems for experiments and simulations of two-dimensional packing problems of deformable objects. We explore the relation between the distributions of the number of bubble sides (topology) and the bubble areas (geometry) in the low liquid fraction limit. We use a statistical model [M. Durand, Europhys. Lett. 90, 60002 (2010), 10.1209/0295-5075/90/60002] which takes into account Plateau laws. We predict the correlation between geometrical disorder (bubble size dispersity) and topological disorder (width of bubble side number distribution) over an extended range of bubble size dispersities. Extensive data sets arising from shuffled foam experiments, surface evolver simulations, and cellular Potts model simulations all collapse surprisingly well and coincide with the model predictions, even at extremely high size dispersity. At moderate size dispersity, we recover our earlier approximate predictions [M. Durand, J. Kafer, C. Quilliet, S. Cox, S. A. Talebi, and F. Graner, Phys. Rev. Lett. 107, 168304 (2011), 10.1103/PhysRevLett.107.168304]. At extremely low dispersity, when approaching the perfectly regular honeycomb pattern, we study how both geometrical and topological disorders vanish. We identify a crystallization mechanism and explore it quantitatively in the case of bidisperse foams. Due to the deformability of the bubbles, foams can crystallize over a larger range of size dispersities than hard disks. The model predicts that the crystallization transition occurs when the ratio of largest to smallest bubble radii is 1.4.

Fluid equations in the presence of electron cyclotron current drive

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Kruger, Scott E.

2012-12-01

Two-fluid equations, which include the physics imparted by an externally applied radiofrequency source near electron cyclotron resonance, are derived in their extended magnetohydrodynamic forms using the formalism of Hegna and Callen [Phys. Plasmas 16, 112501 (2009)]. The equations are compatible with the closed fluid/drift-kinetic model developed by Ramos [Phys. Plasmas 17, 082502 (2010); 18, 102506 (2011)] for fusion-relevant regimes with low collisionality and slow dynamics, and they facilitate the development of advanced computational models for electron cyclotron current drive-induced suppression of neoclassical tearing modes.

Fluid equations in the presence of electron cyclotron current drive

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins, Thomas G.; Kruger, Scott E.

Two-fluid equations, which include the physics imparted by an externally applied radiofrequency source near electron cyclotron resonance, are derived in their extended magnetohydrodynamic forms using the formalism of Hegna and Callen [Phys. Plasmas 16, 112501 (2009)]. The equations are compatible with the closed fluid/drift-kinetic model developed by Ramos [Phys. Plasmas 17, 082502 (2010); 18, 102506 (2011)] for fusion-relevant regimes with low collisionality and slow dynamics, and they facilitate the development of advanced computational models for electron cyclotron current drive-induced suppression of neoclassical tearing modes.

Hydrodynamics beyond Navier-Stokes: the slip flow model.

PubMed

Yudistiawan, Wahyu P; Ansumali, Santosh; Karlin, Iliya V

2008-07-01

Recently, analytical solutions for the nonlinear Couette flow demonstrated the relevance of the lattice Boltzmann (LB) models to hydrodynamics beyond the continuum limit [S. Ansumali, Phys. Rev. Lett. 98, 124502 (2007)]. In this paper, we present a systematic study of the simplest LB kinetic equation-the nine-bit model in two dimensions--in order to quantify it as a slip flow approximation. Details of the aforementioned analytical solution are presented, and results are extended to include a general shear- and force-driven unidirectional flow in confined geometry. Exact solutions for the velocity, as well as for pertinent higher-order moments of the distribution functions, are obtained in both Couette and Poiseuille steady-state flows for all values of rarefaction parameter (Knudsen number). Results are compared with the slip flow solution by Cercignani, and a good quantitative agreement is found for both flow situations. Thus, the standard nine-bit LB model is characterized as a valid and self-consistent slip flow model for simulations beyond the Navier-Stokes approximation.

Classical capacity of Gaussian thermal memory channels

NASA Astrophysics Data System (ADS)

De Palma, G.; Mari, A.; Giovannetti, V.

2014-10-01

The classical capacity of phase-invariant Gaussian channels has been recently determined under the assumption that such channels are memoryless. In this work we generalize this result by deriving the classical capacity of a model of quantum memory channel, in which the output states depend on the previous input states. In particular we extend the analysis of Lupo et al. [Phys. Rev. Lett. 104, 030501 (2010), 10.1103/PhysRevLett.104.030501 and Phys. Rev. A 82, 032312 (2010), 10.1103/PhysRevA.82.032312] from quantum limited channels to thermal attenuators and thermal amplifiers. Our result applies in many situations in which the physical communication channel is affected by nonzero memory and by thermal noise.

Oscillations of a Simple Pendulum with Extremely Large Amplitudes

ERIC Educational Resources Information Center

Butikov, Eugene I.

2012-01-01

Large oscillations of a simple rigid pendulum with amplitudes close to 180[degrees] are treated on the basis of a physically justified approach in which the cycle of oscillation is divided into several stages. The major part of the almost closed circular path of the pendulum is approximated by the limiting motion, while the motion in the vicinity…

Answer to Question {number_sign}30 [{open_quote}{open_quote}How are positrons moderated?,{close_quote}{close_quote} Thomas D. Rossing, Am. J. Phys. {bold 63}(12), 1065 (1995)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weber, M.; Lynn, K.G.

1996-07-01

The positrons from {beta}{sup +} decaying sources loss energyat a much faster rate than they annihilate. As the energy of the positrons drops, core excitations, plasmon excitation, electron/hole pair creation, and phonon scattering are the dominant processes of further energy loss.

Grain coarsening in two-dimensional phase-field models with an orientation field

NASA Astrophysics Data System (ADS)

Korbuly, Bálint; Pusztai, Tamás; Henry, Hervé; Plapp, Mathis; Apel, Markus; Gránásy, László

2017-05-01

In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional polycrystalline systems. While experiments and the phase-field crystal (PFC) model (a simple dynamical density functional theory) indicate a log-normal distribution, other works including theoretical studies based on conventional phase-field simulations that rely on coarse grained fields, like the multi-phase-field (MPF) and orientation field (OF) models, yield significantly different distributions. In a recent work, we have shown that the coarse grained phase-field models (whether MPF or OF) yield very similar limiting size distributions that seem to differ from the theoretical predictions. Herein, we revisit this problem, and demonstrate in the case of OF models [R. Kobayashi, J. A. Warren, and W. C. Carter, Physica D 140, 141 (2000), 10.1016/S0167-2789(00)00023-3; H. Henry, J. Mellenthin, and M. Plapp, Phys. Rev. B 86, 054117 (2012), 10.1103/PhysRevB.86.054117] that an insufficient resolution of the small angle grain boundaries leads to a log-normal distribution close to those seen in the experiments and the molecular scale PFC simulations. Our paper indicates, furthermore, that the LGSD is critically sensitive to the details of the evaluation process, and raises the possibility that the differences among the LGSD results from different sources may originate from differences in the detection of small angle grain boundaries.

Time-dependent and time-independent approaches to study effects of degenerate electronic states

NASA Astrophysics Data System (ADS)

Baer, Michael; Yahalom, Asher; Englman, Robert

1998-10-01

Two types of phases are discussed in this article: (1) The topological phase as introduced by Berry [Proc. R. Soc. London, Ser. A 392, 45(1984)] and Aharonov and Anandan [Phys. Rev. Lett. 58, 1593 (1987)] and (2) the Longuet-Higgins phase [Proc. R. Soc. London, Ser. A 344, 147 (1975)]. The two types of phases have a common origin, namely the multivaluedness of the electronic adiabatic basis, a phenomenon associated with the existence of a degeneracy in configuration space. It will be shown, by studying an electronic model Hamiltonian that arises from a two-state approximation to the Mathieu equation, that the two phases differ from each other substantially, coinciding only in the adiabatic limit upon completion of a cycle.

Giant Dipole Resonance in light and heavy nuclei beyond selfconsistent mean field theory

NASA Astrophysics Data System (ADS)

Krewald, Siegfried; Lyutorovich, Nikolay; Tselyaev, Victor; Speth, Josef; Gruemmer, Frank; Reinhard, Paul-Gerhard

2012-10-01

While bulk properties of stable nuclei are successfully reproduced by mean-field theories employing effective interactions, the dependence of the centroid energy of the electric giant dipole resonance on the nucleon number A is not. This problem is cured by considering many-particle correlations beyond mean-field theory, which we do within a selfconsistent generalization of the Quasiparticle Time Blocking Approximation [1,2]. The electric giant dipole resonances in ^16O, ^40Ca, and ^208Pb are calculated using two new Skyrme interactions. Perspectives for an extension to effective field theories[3] are discussed.[4pt] [1] V. Tselyaev et al., Phys.Rev.C75, 014315(2007).[0pt] [2] N. Lyutorovich et al., submitted to Phys.Rev.Lett.[0pt] [3] S. Krewald et al., Prog.Part.Nucl.Phys.67, 322(2012).

Fast summation of divergent series and resurgent transseries from Meijer-G approximants

NASA Astrophysics Data System (ADS)

Mera, Héctor; Pedersen, Thomas G.; Nikolić, Branislav K.

2018-05-01

We develop a resummation approach based on Meijer-G functions and apply it to approximate the Borel sum of divergent series and the Borel-Écalle sum of resurgent transseries in quantum mechanics and quantum field theory (QFT). The proposed method is shown to vastly outperform the conventional Borel-Padé and Borel-Padé-Écalle summation methods. The resulting Meijer-G approximants are easily parametrized by means of a hypergeometric ansatz and can be thought of as a generalization to arbitrary order of the Borel-hypergeometric method [Mera et al., Phys. Rev. Lett. 115, 143001 (2015), 10.1103/PhysRevLett.115.143001]. Here we demonstrate the accuracy of this technique in various examples from quantum mechanics and QFT, traditionally employed as benchmark models for resummation, such as zero-dimensional ϕ4 theory; the quartic anharmonic oscillator; the calculation of critical exponents for the N -vector model; ϕ4 with degenerate minima; self-interacting QFT in zero dimensions; and the summation of one- and two-instanton contributions in the quantum-mechanical double-well problem.

Freezing of soft spheres: A critical test for weighted-density-functional theories

NASA Astrophysics Data System (ADS)

Laird, Brian B.; Kroll, D. M.

1990-10-01

We study the freezing properties of systems with inverse-power and Yukawa interactions (soft spheres), using recently developed weighted-density-functional theories. We find that the modified weighted-density-functional approximation (MWDA) of Denton and Ashcroft yields results for the liquid to face-centered-cubic (fcc) structure transition that represent a significant improvement over those of earlier ``second-order'' density-functional freezing theories; however, this theory, like the earlier ones, fails to predict any liquid to body-centered-cubic (bcc) transition, even under conditions where the computer simulations indicate that this should be the equilibrium solid structure. In addition, we show that both the modified effective-liquid approximation (MELA) of Baus [J. Phys. Condens. Matter 2, 2111 (1990)] and the generalized effective-liquid approximation of Lutsko and Baus [Phys. Rev. Lett. 64, 761 (1990)], while giving excellent results for the freezing of hard spheres, fail completely to predict freezing into either fcc or bcc solid phases for soft inverse-power potentials. We also give an alternate derivation of the MWDA that makes clearer its connection to earlier theories.

Hybridized Multiscale Discontinuous Galerkin Methods for Multiphysics

DTIC Science & Technology

2015-09-14

discontinuous Galerkin method for the numerical solution of the Helmholtz equation , J. Comp. Phys., 290, 318–335, 2015. [14] N.C. NGUYEN, J. PERAIRE...approximations of the Helmholtz equation for a very wide range of wave frequencies. Our approach combines the hybridizable discontinuous Galerkin methodology...local approximation spaces of the hybridizable discontinuous Galerkin methods with precomputed phases which are solutions of the eikonal equation in

Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values

NASA Astrophysics Data System (ADS)

López Ríos, Pablo; Monserrat, Bartomeu; Needs, Richard J.

2018-02-01

The thermal lines method for the evaluation of vibrational expectation values of electronic observables [B. Monserrat, Phys. Rev. B 93, 014302 (2016), 10.1103/PhysRevB.93.014302] was recently proposed as a physically motivated approximation offering balance between the accuracy of direct Monte Carlo integration and the low computational cost of using local quadratic approximations. In this paper we reformulate thermal lines as a stochastic implementation of quadrature-grid integration, analyze the analytical form of its bias, and extend the method to multiple-point quadrature grids applicable to any factorizable harmonic or anharmonic nuclear wave function. The bias incurred by thermal lines is found to depend on the local form of the expectation value, and we demonstrate that the use of finer quadrature grids along selected modes can eliminate this bias, while still offering an ˜30 % lower computational cost than direct Monte Carlo integration in our tests.

Partition-free theory of time-dependent current correlations in nanojunctions in response to an arbitrary time-dependent bias

NASA Astrophysics Data System (ADS)

Ridley, Michael; MacKinnon, Angus; Kantorovich, Lev

2017-04-01

Working within the nonequilibrium Green's function formalism, a formula for the two-time current correlation function is derived for the case of transport through a nanojunction in response to an arbitrary time-dependent bias. The one-particle Hamiltonian and the wide-band limit approximation are assumed, enabling us to extract all necessary Green's functions and self-energies for the system, extending the analytic work presented previously [Ridley et al., Phys. Rev. B 91, 125433 (2015), 10.1103/PhysRevB.91.125433]. We show that our expression for the two-time correlation function generalizes the Büttiker theory of shot and thermal noise on the current through a nanojunction to the time-dependent bias case including the transient regime following the switch-on. Transient terms in the correlation function arise from an initial state that does not assume (as is usually done) that the system is initially uncoupled, i.e., our approach is partition free. We show that when the bias loses its time dependence, the long-time limit of the current correlation function depends on the time difference only, as in this case an ideal steady state is reached. This enables derivation of known results for the single-frequency power spectrum and for the zero-frequency limit of this power spectrum. In addition, we present a technique which facilitates fast calculations of the transient quantum noise, valid for arbitrary temperature, time, and voltage scales. We apply this formalism to a molecular wire system for both dc and ac biases, and find a signature of the traversal time for electrons crossing the wire in the time-dependent cross-lead current correlations.

Ir-192 HDR transit dose and radial dose function determination using alanine/EPR dosimetry

NASA Astrophysics Data System (ADS)

Guzmán Calcina, Carmen S.; de Almeida, Adelaide; Oliveira Rocha, José R.; Abrego, Felipe Chen; Baffa, Oswaldo

2005-03-01

Source positioning close to the tumour in high dose rate (HDR) brachytherapy is not instantaneous. An increment of dose will be delivered during the movement of the source in the trajectory to its static position. This increment is the transit dose, often not taken into account in brachytherapeutic treatment planning. The transit dose depends on the prescribed dose, number of treatment fractions, velocity and activity of the source. Combining all these factors, the transit dose can be 5% higher than the prescribed absorbed dose value (Sang-Hyun and Muller-Runkel, 1994 Phys. Med. Biol. 39 1181 8, Nath et al 1995 Med. Phys. 22 209 34). However, it cannot exceed this percentage (Nath et al 1995). In this work, we use the alanine-EPR (electron paramagnetic resonance) dosimetric system using analysis of the first derivative of the signal. The transit dose was evaluated for an HDR system and is consistent with that already presented for TLD dosimeters (Bastin et al 1993 Int. J. Radiat. Oncol. Biol. Phys. 26 695 702). Also using the same dosimetric system, the radial dose function, used to evaluate the geometric dose degradation around the source, was determined and its behaviour agrees better with those obtained by Monte Carlo simulations (Nath et al 1995, Williamson and Nath 1991 Med. Phys. 18 434 48, Ballester et al 1997 Med. Phys. 24 1221 8, Ballester et al 2001 Phys. Med. Biol. 46 N79 90) than with TLD measurements (Nath et al 1990 Med. Phys. 17 1032 40).

Ir-192 HDR transit dose and radial dose function determination using alanine/EPR dosimetry.

PubMed

Calcina, Carmen S Guzmán; de Almeida, Adelaide; Rocha, José R Oliveira; Abrego, Felipe Chen; Baffa, Oswaldo

2005-03-21

Source positioning close to the tumour in high dose rate (HDR) brachytherapy is not instantaneous. An increment of dose will be delivered during the movement of the source in the trajectory to its static position. This increment is the transit dose, often not taken into account in brachytherapeutic treatment planning. The transit dose depends on the prescribed dose, number of treatment fractions, velocity and activity of the source. Combining all these factors, the transit dose can be 5% higher than the prescribed absorbed dose value (Sang-Hyun and Muller-Runkel, 1994 Phys. Med. Biol. 39 1181-8, Nath et al 1995 Med. Phys. 22 209-34). However, it cannot exceed this percentage (Nath et al 1995). In this work, we use the alanine-EPR (electron paramagnetic resonance) dosimetric system using analysis of the first derivative of the signal. The transit dose was evaluated for an HDR system and is consistent with that already presented for TLD dosimeters (Bastin et al 1993 Int. J. Radiat. Oncol. Biol. Phys. 26 695-702). Also using the same dosimetric system, the radial dose function, used to evaluate the geometric dose degradation around the source, was determined and its behaviour agrees better with those obtained by Monte Carlo simulations (Nath et al 1995, Williamson and Nath 1991 Med. Phys. 18 434-48, Ballester et al 1997 Med. Phys. 24 1221-8, Ballester et al 2001 Phys. Med. Biol. 46 N79-90) than with TLD measurements (Nath et al 1990 Med. Phys. 17 1032-40).

The infinite limit as an eliminable approximation for phase transitions

NASA Astrophysics Data System (ADS)

Ardourel, Vincent

2018-05-01

It is generally claimed that infinite idealizations are required for explaining phase transitions within statistical mechanics (e.g. Batterman 2011). Nevertheless, Menon and Callender (2013) have outlined theoretical approaches that describe phase transitions without using the infinite limit. This paper closely investigates one of these approaches, which consists of studying the complex zeros of the partition function (Borrmann et al., 2000). Based on this theory, I argue for the plausibility for eliminating the infinite limit for studying phase transitions. I offer a new account for phase transitions in finite systems, and I argue for the use of the infinite limit as an approximation for studying phase transitions in large systems.

Self-force as a cosmic censor in the Kerr overspinning problem

NASA Astrophysics Data System (ADS)

Colleoni, Marta; Barack, Leor; Shah, Abhay G.; van de Meent, Maarten

2015-10-01

It is known that a near-extremal Kerr black hole can be spun up beyond its extremal limit by capturing a test particle. Here we show that overspinning is always averted once backreaction from the particle's own gravity is properly taken into account. We focus on nonspinning, uncharged, massive particles thrown in along the equatorial plane and work in the first-order self-force approximation (i.e., we include all relevant corrections to the particle's acceleration through linear order in the ratio, assumed small, between the particle's energy and the black hole's mass). Our calculation is a numerical implementation of a recent analysis by two of us [Phys. Rev. D 91, 104024 (2015)], in which a necessary and sufficient "censorship" condition was formulated for the capture scenario, involving certain self-force quantities calculated on the one-parameter family of unstable circular geodesics in the extremal limit. The self-force information accounts both for radiative losses and for the finite-mass correction to the critical value of the impact parameter. Here we obtain the required self-force data and present strong evidence to suggest that captured particles never drive the black hole beyond its extremal limit. We show, however, that, within our first-order self-force approximation, it is possible to reach the extremal limit with a suitable choice of initial orbital parameters. To rule out such a possibility would require (currently unavailable) information about higher-order self-force corrections.

One loop back reaction on power law inflation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abramo, L.R.; Woodard, R.P.

1999-08-01

We consider quantum-mechanical corrections to a homogeneous, isotropic, and spatially flat geometry whose scale factor expands classically as a general power of the comoving time. The effects of both gravitons and the scalar inflaton are computed at one loop using the manifestly causal formalism of Schwinger [J. Math. Phys. {bold 2}, 407 (1961); {ital Particles, Sources and Fields} (Addison, Wesley, Reading, MA, 1970)] with the Feynman rules recently developed by Iliopoulos {ital et al.} [Nucl. Phys. B {bold 534}, 419 (1998)]. We find no significant effect, in marked contrast to the result obtained by Mukhanov and co-workers [Phys. Rev. Lett.more » {bold 78}, 1624 (1998); Phys. Rev. D {bold 56}, 3248 (1997)] for chaotic inflation based on a quadratic potential. By applying the canonical technique of Mukhanov and co-workers to the exponential potentials of power law inflation, we show that the two methods produce the same results, within the approximations employed, for these backgrounds. We therefore conclude that the shape of the inflaton potential can have an enormous impact on the one loop back reaction. {copyright} {ital 1999} {ital The American Physical Society}« less

Thermodynamic Theory of Spherically Trapped Coulomb Clusters

NASA Astrophysics Data System (ADS)

Wrighton, Jeffrey; Dufty, James; Bonitz, Michael; K"{A}Hlert, Hanno

2009-11-01

The radial density profile of a finite number of identical charged particles confined in a harmonic trap is computed over a wide ranges of temperatures (Coulomb coupling) and particle numbers. At low temperatures these systems form a Coulomb crystal with spherical shell structure which has been observed in ultracold trapped ions and in dusty plasmas. The shell structure is readily reproduced in simulations. However, analytical theories which used a mean field approachfootnotetext[1]C. Henning et al., Phys. Rev. E 74, 056403 (2006) or a local density approximationfootnotetext[2]C. Henning et al., Phys. Rev. E 76, 036404 (2007) have, so far, only been able to reproduce the average density profile. Here we present an approach to Coulomb correlations based on the hypernetted chain approximation with additional bridge diagrams. It is demonstrated that this model reproduces the correct shell structure within a few percent and provides the basis for a thermodynamic theory of Coulomb clusters in the strongly coupled fluid state.footnotetext[3]J. Wrighton, J.W. Dufty, H. K"ahlert and M. Bonitz, J. Phys. A 42, 214052 (2009) and Phys. Rev. E (2009) (to be submitted)

Better band gaps with asymptotically corrected local exchange potentials

NASA Astrophysics Data System (ADS)

Singh, Prashant; Harbola, Manoj K.; Hemanadhan, M.; Mookerjee, Abhijit; Johnson, D. D.

2016-02-01

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] that enforces the ionization potential (IP) theorem following T. Stein et al. [Phys. Rev. Lett. 105, 266802 (2010), 10.1103/PhysRevLett.105.266802]. For electronic-structure problems, the vLB correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures, as shown in rare-gas, alkaline-earth, zinc-based oxides, alkali halides, sulfides, and nitrides. In half-Heusler alloys, this asymptotically corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also consider finite-sized systems [e.g., ringed boron nitride (B12N12 ) and graphene (C24)] to emphasize the wide applicability of the method.

Impact of an integrated core/SOL description on the R and B T optimization of tokamak fusion reactors

NASA Astrophysics Data System (ADS)

Siccinio, M.; Fable, E.; Angioni, C.; Saarelma, S.; Scarabosio, A.; Zohm, H.

2018-01-01

An updated and improved version of the 0D divertor and scrape-off layer (SOL) model published in Siccinio et al (2016 Plasma Phys. Control. Fusion 58 125011) was coupled with the 1.5D transport code ASTRA (Pereverzev 1991 IPP Report 5/42, Pereverzev and Yushmanov 2002 IPP Report 5/98 and Fable et al 2013 Plasma Phys. Control. Fusion 55 124028). The resulting numerical tool was employed for various scans in the major radius R and in the toroidal magnetic field B T—for different safety factors q, allowable loop voltages V loop and H factors—in order to identify the most convenient choices for an electricity producing tokamak. Such a scenario analysis was carried out evaluating self-consistently, and simultaneously, the core profile and transport effects, which significantly impact on the fusion power outcome, and the divertor heat loads, which represent one of the most critical issues in view of the realization of fusion power plants (Zohm et al 2013 Nucl. Fusion 53 073019 and Wenninger et al 2017 Nucl. Fusion 57 046002). The main result is that, when divertor limits are enforced, the curves at constant electrical power output are closed on themselves in the R-BT plane, and a maximum achievable power exists—i.e. no benefits would be obtained from a further increase in R and B T once the optimum is reached. This result appears as an intrinsic physical limit for all those devices where a radiative SOL is needed to deal with the power exhaust, and where a lower limit on the power crossing the separatrix (e.g. because of the L-H transition) is present.

An exploration of advanced X-divertor scenarios on ITER

NASA Astrophysics Data System (ADS)

Covele, B.; Valanju, P.; Kotschenreuther, M.; Mahajan, S.

2014-07-01

It is found that the X-divertor (XD) configuration (Kotschenreuther et al 2004 Proc. 20th Int. Conf. on Fusion Energy (Vilamoura, Portugal, 2004) (Vienna: IAEA) CD-ROM file [IC/P6-43] www-naweb.iaea.org/napc/physics/fec/fec2004/datasets/index.html, Kotschenreuther et al 2006 Proc. 21st Int. Conf. on Fusion Energy 2006 (Chengdu, China, 2006) (Vienna: IAEA), CD-ROM file [IC/P7-12] www-naweb.iaea.org/napc/physics/FEC/FEC2006/html/index.htm, Kotschenreuther et al 2007 Phys. Plasmas 14 072502) can be made with the conventional poloidal field (PF) coil set on ITER (Tomabechi et al and Team 1991 Nucl. Fusion 31 1135), where all PF coils are outside the TF coils. Starting from the standard divertor, a sequence of desirable XD configurations are possible where the PF currents are below the present maximum design limits on ITER, and where the baseline divertor cassette is used. This opens the possibility that the XD could be tested and used to assist in high-power operation on ITER, but some further issues need examination. Note that the increased major radius of the super-X-divertor (Kotschenreuther et al 2007 Bull. Am. Phys. Soc. 53 11, Valanju et al 2009 Phys. Plasmas 16 5, Kotschenreuther et al 2010 Nucl. Fusion 50 035003, Valanju et al 2010 Fusion Eng. Des. 85 46) is not a feature of the XD geometry. In addition, we present an XD configuration for K-DEMO (Kim et al 2013 Fusion Eng. Des. 88 123) to demonstrate that it is also possible to attain the XD configuration in advanced tokamak reactors with all PF coils outside the TF coils. The results given here for the XD are far more encouraging than recent calculations by Lackner and Zohm (2012 Fusion Sci. Technol. 63 43) for the Snowflake (Ryutov 2007 Phys. Plasmas 14 064502, Ryutov et al 2008 Phys. Plasmas 15 092501), where the required high PF currents represent a major technological challenge. The magnetic field structure in the outboard divertor SOL (Kotschenreuther 2013 Phys. Plasmas 20 102507) in the recently created XD configurations reproduces what was presented in the earlier XD papers (Kotschenreuther et al 2004 Proc. 20th Int. Conf. on Fusion Energy (Vilamoura, Portugal, 2004) (Vienna: IAEA) CD-ROM file [IC/P6-43] www-naweb.iaea.org/napc/physics/fec/fec2004/datasets/index.html, Kotschenreuther et al 2006 Proc. 21st Int. Conf. on Fusion Energy 2006 (Chengdu, China, 2006) (Vienna: IAEA) CD-ROM file [IC/P7-12] www-naweb.iaea.org/napc/physics/FEC/FEC2006/html/index.htm, Kotschenreuther et al 2007 Phys. Plasmas 14 072502). Consequently, the same advantages accrue, but no close-in PF coils are employed.

A control system design approach for flexible spacecraft

NASA Technical Reports Server (NTRS)

Silverberg, L. M.

1985-01-01

A control system design approach for flexible spacecraft is presented. The control system design is carried out in two steps. The first step consists of determining the ideal control system in terms of a desirable dynamic performance. The second step consists of designing a control system using a limited number of actuators that possess a dynamic performance that is close to the ideal dynamic performance. The effects of using a limited number of actuators is that the actual closed-loop eigenvalues differ from the ideal closed-loop eigenvalues. A method is presented to approximate the actual closed-loop eigenvalues so that the calculation of the actual closed-loop eigenvalues can be avoided. Depending on the application, it also may be desirable to apply the control forces as impulses. The effect of digitizing the control to produce the appropriate impulses is also examined.

Equation of state of dense plasmas with pseudoatom molecular dynamics

DOE PAGES

Starrett, C. E.; Saumon, D.

2016-06-14

Here, we present an approximation for calculating the equation of state (EOS) of warm and hot dense matter that is built on the previously published pseudoatom molecular dynamics (PAMD) model of dense plasmas [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. And while the EOS calculation with PAMD was previously limited to orbital-free density functional theory (DFT), the new approximation presented here allows a Kohn-Sham DFT treatment of the electrons. The resulting EOS thus includes a quantum mechanical treatment of the electrons with a self-consistent model of the ionic structure, while remaining tractable at high temperatures. The method ismore » validated by comparisons with pressures from ab initio simulations of Be, Al, Si, and Fe. The EOS in the Thomas-Fermi approximation shows remarkable thermodynamic consistency over a wide range of temperatures for aluminum. We also calculate the principal Hugoniots of aluminum and silicon up to 500 eV. We find that the ionic structure of the plasma has a modest effect that peaks at temperatures of a few eV and that the features arising from the electronic structure agree well with ab initio simulations.« less

Oscillator-field model of moving mirrors in quantum optomechanics

NASA Astrophysics Data System (ADS)

Galley, Chad R.; Behunin, Ryan O.; Hu, B. L.

2013-04-01

We present a microphysics model for the kinematics and dynamics of optomechanics describing the coupling between an optical field, modeled here by a massless scalar field, and the internal and mechanical degrees of freedom of a movable mirror. Instead of implementing boundary conditions on the field, we introduce an internal degree of freedom and its dynamics to describe the mirror's reflectivity. Depending on parameter values, the internal degrees of freedom of the mirror in this model capture a range of its optical activities, from those exhibiting broadband reflective properties to those reflecting only in a narrow band. After establishing the model we show how appropriate parameter choices lead to other well-known optomechanical models, including those of Barton and Calogeracos [Ann. Phys. (NY)0003-491610.1006/aphy.1995.1021 238, 227 (1995)], Calogeracos and Barton, Ann. Phys. (NY)10.1006/aphy.1995.1022 238, 268 (1995), Law [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.51.2537 51, 2537 (1995)], and Golestanian and Kardar [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.78.3421 78, 3421 (1997); Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.58.1713 58, 1713 (1998)]. As a simple illustrative application we derive classical radiation pressure cooling from this model. We then connect our microphysics model to the common descriptions of a moving mirror coupled to radiation pressure (e.g., with Nx coupling, where N is the photon number and x is the mirror displacement), making explicit the underlying assumptions made in these phenomenological models. Our model is also applicable to the lesser explored case of small N, which existing models based on sideband approximations [Kimble , Phys. Rev. DPRVDAQ1550-799810.1103/PhysRevD.65.022002 65, 022002 (2001)] have not addressed. Interestingly, we also find that slow-moving mirrors in our model can be described by the ubiquitous Brownian motion model of quantum open systems. The scope of applications of this model ranges from a full quantum-mechanical treatment of radiation pressure cooling and quantum entanglement between macroscopic mirrors to the back reaction of Hawking radiation on black-hole evaporation in a moving mirror analog.

Kβ/ Kα intensity ratios for X-ray production in 3d metals by gamma-rays and protons

NASA Astrophysics Data System (ADS)

Bhuinya, C. R.; Padhi, H. C.

1994-04-01

Systematic measurements of Kβ/ Kα intensity ratios for X-ray production in 3d metals have been carried out using γ-ray and fast proton ionization methods. The measured ratios from proton ionization experiments indicate production of multivacancies in the L shell giving rise to higher Kβ/ Kα ratios compared to the present γRF results and 2 MeV proton ionization results of Perujo et al. [Perujo A., Maxwell J. A., Teesdale W. J. and Cambell J. L. (1987) J. Phys. B: Atom. Molec. Phys.20, 4973]. This is consistent with the SCA model calculation which gives increased simultaneous K- and L-shell ionization at 4 MeV. The present results from γRF experiments are in close agreement with the 2 MeV proton ionization results of Perujo et al. (1987) and also with the theoretical calculation of jankowski and Polasik [Jankowski K. and Polasik M. (1989) J. Phys. B: Atom. Molec. Optic. Phys. 22, 2369] but the theoretical results of Scofield [Scofield J. H. (1974a) Atom. Data Nucl. Data Tables14, 12] are somewhat higher.

Strong majorization entropic uncertainty relations

NASA Astrophysics Data System (ADS)

Rudnicki, Łukasz; Puchała, Zbigniew; Życzkowski, Karol

2014-05-01

We analyze entropic uncertainty relations in a finite-dimensional Hilbert space and derive several strong bounds for the sum of two entropies obtained in projective measurements with respect to any two orthogonal bases. We improve the recent bounds by Coles and Piani [P. Coles and M. Piani, Phys. Rev. A 89, 022112 (2014), 10.1103/PhysRevA.89.022112], which are known to be stronger than the well-known result of Maassen and Uffink [H. Maassen and J. B. M. Uffink, Phys. Rev. Lett. 60, 1103 (1988), 10.1103/PhysRevLett.60.1103]. Furthermore, we find a bound based on majorization techniques, which also happens to be stronger than the recent results involving the largest singular values of submatrices of the unitary matrix connecting both bases. The first set of bounds gives better results for unitary matrices close to the Fourier matrix, while the second one provides a significant improvement in the opposite sectors. Some results derived admit generalization to arbitrary mixed states, so that corresponding bounds are increased by the von Neumann entropy of the measured state. The majorization approach is finally extended to the case of several measurements.

Testing the nonlocal kinetic energy functional of an inhomogeneous, two-dimensional degenerate Fermi gas within the average density approximation

NASA Astrophysics Data System (ADS)

Towers, J.; van Zyl, B. P.; Kirkby, W.

2015-08-01

In a recent paper [B. P. van Zyl et al., Phys. Rev. A 89, 022503 (2014), 10.1103/PhysRevA.89.022503], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density functional theory of an inhomogeneous, two-dimensional (2D) Fermi gas. In this work, we provide a detailed comparison of self-consistent calculations within the ADA with the exact results of the Kohn-Sham density functional theory and the elementary Thomas-Fermi (TF) approximation. We demonstrate that the ADA for the 2D kinetic energy functional works very well under a wide variety of confinement potentials, even for relatively small particle numbers. Remarkably, the TF approximation for the kinetic energy functional, without any gradient corrections, also yields good agreement with the exact kinetic energy for all confining potentials considered, although at the expense of the spatial and kinetic energy densities exhibiting poor pointwise agreement, particularly near the TF radius. Our findings illustrate that the ADA kinetic energy functional yields accurate results for both the local and global equilibrium properties of an inhomogeneous 2D Fermi gas, without the need for any fitting parameters.

Electronic structure of PrBa2Cu3O7: A local-spin-density approximation with on-site Coulomb interaction

NASA Astrophysics Data System (ADS)

Biagini, M.; Calandra, C.; Ossicini, Stefano

1995-10-01

Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital-atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys. Rev. B 46, 5833 (1992)] and positron annihilation experiments [L. Hoffmann et al., Phys. Rev. Lett. 71, 4047 (1993)]. These results support the view of an extrinsic origin of the insulating character of PrBa2Cu3O7.

Recovering a full dimensional quantum rate constant from a reduced dimensionality calculation: Application to the OH+CO{r_arrow}H+CO{sub 2} reaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dzegilenko, F.N.; Bowman, J.M.

1996-08-01

Two reduced dimensionality theories are used to calculate the thermal rate constant for the OH+CO{r_arrow}H+CO{sub 2} reaction. The standard theory employs energy-shift approximations to extract the full six degree-of-freedom quantum rate constant for this reaction from the previous two degree-of-freedom (2-DOF) quantum calculations of Hernandez and Clary [M.I. Hernandez and D.C. Clary, J. Chem. Phys. {bold 101}, 2779 (1994)]. Three extra bending modes and one extra {open_quote}{open_quote}spectator{close_quote}{close_quote} CO stretch mode are treated adiabatically in the harmonic fashion. The parameters of the exit channel transition state are used to evaluate the frequencies of those additional modes. A new reduced dimensionality theorymore » is also applied to this reaction. This theory explicitly addresses the finding from the 2-DOF calculations that the reaction proceeds mainly via complex formation. A J-shifting approximation has been used to take into account the initial states with non-zero values of total angular momentum in both reduced dimensionality theories. Cumulative reaction probabilities and thermal rate constants are calculated and compared with the previous quasiclassical and reduced dimensionality quantum calculations and with experiment. The rate constant from the new reduced dimensionality theory is between a factor of 5 and 100 times smaller than the statistical transition state theory result, and is in much better agreement with experiment. {copyright} {ital 1996 American Institute of Physics.}« less

Variational Two-Particle Density Matrix Calculation for the Hubbard Model Below Half Filling Using Spin-Adapted Lifting Conditions

NASA Astrophysics Data System (ADS)

Verstichel, Brecht; van Aggelen, Helen; Poelmans, Ward; Van Neck, Dimitri

2012-05-01

The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows us to obtain ground-state properties of a quantum many-body system without reference to an N-particle wave function. The one-dimensional fermionic Hubbard model has been studied before with this method, using standard two- and three-index conditions on the density matrix [J. R. Hammond , Phys. Rev. A 73, 062505 (2006)PLRAAN1050-294710.1103/PhysRevA.73.062505], while a more recent study explored so-called subsystem constraints [N. Shenvi , Phys. Rev. Lett. 105, 213003 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.213003]. These studies reported good results even with only standard two-index conditions, but have always been limited to the half-filled lattice. In this Letter, we establish the fact that the two-index approach fails for other fillings. In this case, a subset of three-index conditions is absolutely needed to describe the correct physics in the strong-repulsion limit. We show that applying lifting conditions [J. R. Hammond , Phys. Rev. APLRAAN1050-2947 71, 062503 (2005)10.1103/PhysRevA.71.062503] is the most economical way to achieve this, while still avoiding the computationally much heavier three-index conditions. A further extension to spin-adapted lifting conditions leads to increased accuracy in the intermediate repulsion regime. At the same time, we establish the feasibility of such studies to the more complicated phase diagram in two-dimensional Hubbard models.

Spin distributions and cross sections of evaporation residues in the 28Si+176Yb reaction

NASA Astrophysics Data System (ADS)

Sudarshan, K.; Tripathi, R.; Sodaye, S.; Sharma, S. K.; Pujari, P. K.; Gehlot, J.; Madhavan, N.; Nath, S.; Mohanto, G.; Mukul, I.; Jhingan, A.; Mazumdar, I.

2017-02-01

Background: Non-compound-nucleus fission in the preactinide region has been an active area of investigation in the recent past. Based on the measurements of fission-fragment mass distributions in the fission of 202Po, populated by reactions with varying entrance channel mass asymmetry, the onset of non-compound-nucleus fission was proposed to be around ZpZt˜1000 [Phys. Rev. C 77, 024606 (2008), 10.1103/PhysRevC.77.024606], where Zp and Zt are the projectile and target proton numbers, respectively. Purpose: The present paper is aimed at the measurement of cross sections and spin distributions of evaporation residues in the 28Si+176Yb reaction (ZpZt=980 ) to investigate the fusion hindrance which, in turn, would give information about the contribution from non-compound-nucleus fission in this reaction. Method: Evaporation-residue cross sections were measured in the beam energy range of 129-166 MeV using the hybrid recoil mass analyzer (HYRA) operated in the gas-filled mode. Evaporation-residue cross sections were also measured by the recoil catcher technique followed by off-line γ -ray spectrometry at few intermediate energies. γ -ray multiplicities of evaporation residues were measured to infer about their spin distribution. The measurements were carried out using NaI(Tl) detector-based 4π-spin spectrometer from the Tata Institute of Fundamental Research, Mumbai, coupled to the HYRA. Results: Evaporation-residue cross sections were significantly lower compared to those calculated using the statistical model code pace2 [Phys. Rev. C 21, 230 (1980), 10.1103/PhysRevC.21.230] with the coupled-channel fusion model code ccfus [Comput. Phys. Commun. 46, 187 (1987), 10.1016/0010-4655(87)90045-2] at beam energies close to the entrance channel Coulomb barrier. At higher beam energies, experimental cross sections were close to those predicted by the model. Average γ -ray multiplicities or angular momentum values of evaporation residues were in agreement with the calculations of the code ccfus + pace2 within the experimental uncertainties at all the beam energies. Conclusions: Deviation of evaporation-residue cross sections from the "fusion + statistical model" predictions at beam energies close to the entrance channel Coulomb barrier indicates fusion hindrance at these beam energies which would lead to non-compound-nucleus fission. However, reasonable agreement of average angular momentum values of evaporation residues at these beam energies with those calculated using the coupled-channel fusion model with the statistical model codes ccfus + pace2 suggests that fusion suppression at beam energies close to the entrance channel Coulomb barrier where populated l waves are low is not l dependent.

Parton distribution functions with QED corrections in the valon model

NASA Astrophysics Data System (ADS)

Mottaghizadeh, Marzieh; Taghavi Shahri, Fatemeh; Eslami, Parvin

2017-10-01

The parton distribution functions (PDFs) with QED corrections are obtained by solving the QCD ⊗QED DGLAP evolution equations in the framework of the "valon" model at the next-to-leading-order QCD and the leading-order QED approximations. Our results for the PDFs with QED corrections in this phenomenological model are in good agreement with the newly related CT14QED global fits code [Phys. Rev. D 93, 114015 (2016), 10.1103/PhysRevD.93.114015] and APFEL (NNPDF2.3QED) program [Comput. Phys. Commun. 185, 1647 (2014), 10.1016/j.cpc.2014.03.007] in a wide range of x =[10-5,1 ] and Q2=[0.283 ,108] GeV2 . The model calculations agree rather well with those codes. In the latter, we proposed a new method for studying the symmetry breaking of the sea quark distribution functions inside the proton.

Evaluating Small Sphere Limit of the Wang-Yau Quasi-Local Energy

NASA Astrophysics Data System (ADS)

Chen, Po-Ning; Wang, Mu-Tao; Yau, Shing-Tung

2018-01-01

In this article, we study the small sphere limit of the Wang-Yau quasi-local energy defined in Wang and Yau (Phys Rev Lett 102(2):021101, 2009, Commun Math Phys 288(3):919-942, 2009). Given a point p in a spacetime N, we consider a canonical family of surfaces approaching p along its future null cone and evaluate the limit of the Wang-Yau quasi-local energy. The evaluation relies on solving an "optimal embedding equation" whose solutions represent critical points of the quasi-local energy. For a spacetime with matter fields, the scenario is similar to that of the large sphere limit found in Chen et al. (Commun Math Phys 308(3):845-863, 2011). Namely, there is a natural solution which is a local minimum, and the limit of its quasi-local energy recovers the stress-energy tensor at p. For a vacuum spacetime, the quasi-local energy vanishes to higher order and the solution of the optimal embedding equation is more complicated. Nevertheless, we are able to show that there exists a solution that is a local minimum and that the limit of its quasi-local energy is related to the Bel-Robinson tensor. Together with earlier work (Chen et al. 2011), this completes the consistency verification of the Wang-Yau quasi-local energy with all classical limits.

Sheath formation in low-pressure discharges, the Bohm criterion and the consequences of collisions

NASA Astrophysics Data System (ADS)

Valentini, H.-B.; Kaiser, D.

2014-02-01

The space charge density in low-pressure discharges results from the generation of charged particles, the momentum transfer from these particles to the neutral gas and the electric field. A simplified model is used to treat this process analytically and numerically across the whole plasma. The effect of the electric field alone can cause the formation of the space charge sheath if the ion drift velocity υi to the wall exceeds the modified Bohm velocity υC = υB × (ni/ne)1/2, where υB is the Bohm velocity and ni and ne are the number densities of the ions and the electrons, respectively. However, a domain with υi ⩾ υC can occur only if the effect of collisions is weak. This domain is very narrow and does not come up to the wall. Limits of the electric field strength determining the sheath formation are given. It is shown that the electric field strength cannot be set equal to zero at υi = υB or υC under collisional conditions. The sheath extends from the region near the wall towards the centre and a result of that is to lower υi with respect to υB as the collisionality rises. These results are used to take into consideration various sheath criteria. The Bohm criterion takes into account the effect of the electric field only and reveals a well-defined sheath edge at υi = υB. This criterion remains a useful approximation of the sheath edge in almost collisionless plasmas as well. Under collisional conditions the definition of the sheath edge becomes more difficult and a little arbitrary. This paper takes into account new sheath criteria modified for the case of finite collisionality. The divergence between the densities of the ions and the electrons, the gradients of the space charge density and of the generalized Bohm speed υC are studied as functions of υi or the distance from the wall. These criteria are compared with the collisionally modified Bohm criteria proposed by Godyak (1982 Phys. Lett. A 89 80), Valentini (1996 Phys. Plasmas 3 1459), Chen (1998 Phys. Plasmas 5 804) and Brinkmann (2011 J. Phys. D: Appl. Phys. 44 042002).

Collisional Quenching of Highly-Excited H2 due to H2 Collisions

NASA Astrophysics Data System (ADS)

Wan, Yier; Yang, Benhui H.; Stancil, Phillip C.; Naduvalath, Balakrishnan; Forrey, Robert C.; This work was partially support by Hubble grant HST-AT-13899. We thank Kyle Walkerassistance with vrrmm.

2017-06-01

Collision-induced energy transfer involving H2 molecules are of significant interest, since H2 is the most abundant molecular species in the universe. Collisional de-excitation rate coefficients of the H2-H2 system are necessary to produce accurate models of astrophysical environments. However, accurate calculations of collisional energy transfer are still a challenging problem, especially for highly-excited H2 because a large number of levels must be included in the calculation.Currently, most data are limited to initial rotational levels j up to 8 or initial vibrational levels up to 3. The vast majority of these results involve some form of a reduced-dimensional approach which may be of questionable accuracy. A reliable and accurate four-dimensional PES computed by Patkowski et al. is used in this work along with two quantum scattering programs (MOLSCAT and vrrmm). Another accurate full-dimensional PES has been reported for the H2-H2 system by Hinde.Not all transitions will be explicitly calculated. A zero-energy scaling technique (ZEST) is used to estimate some intermediate transitions from calculated rate coefficients. New inelastic quenching cross section for para-H2+para-H2 collisions with initial level j= 10, 12, 14, 18, 24 are calculated. Calculations for other de-excitation transitions from higher initial levels and collisions involving other spin isomer of hydrogen, ortho-H2+para-H2, ortho-H2+ortho-H2 and para-H2+ortho-H2 are in progress. The coupled- states approximation is also applied to obtain cross sections at high energy.K. Patkowski, et al., J. Chem. Phys. 129, 094304 (2008).J. M. Hutson and S. Green, MOLSCAT Computer code, v14 (1994).K. Walker, 2013, VRRMM: Vibrational/Rotational Rich Man’s MOLSCAT v3.1.K. Walker, Song, L., Yang, B. H.,et al. 2015, ApJ, \\811,27.S. Green, J. Chem. Phys. 62, 2271 (1975).Flower, D. R., Roueff, E. 1998, J. Phys. B, 31, 2935.T. -G. Lee, N. Balakrishnan, R. C. Forrey, P. C. Stancil, G. Shaw, D. R. Schultz, and G. J. Ferland. 2008, ApJ, 689, 1105-1111.P. Diep and J. K. Johnson, J. Chem. Phys. 112, 4465 (2000).R. J. Hinde, J. Chem. Phys. 128, 154308 (2008).R. V. Krems, TwoBC, Univ. British Columbia, Vancouver, CA (2006).

Hierarchy of Supercurrents in Multicomponent Atomic Josephson Vortices

NASA Astrophysics Data System (ADS)

Kaurov, Vitaliy

2009-03-01

We show that a quasi-1D long atomic Josephson junction [1,2] containing a mixture of BECs can sustain multi-component Josephson vortices (mJV). A new exact soliton solution is given to describe a stationary mJV in the general N-component case. Depending on system parameters (scattering lengths, tunneling strengths, and chemical potentials) Josephson supercurrents of different components form a hierarchy according to their intensity and proximity to phase slip. By tuning the parameters it is possible to turn off or on particular currents using the JV -- dark soliton interconversion effect [1,2]. Inside the mJV different components may circulate either in the same or opposite directions resulting in bulk super-counter-flow in the latter case. The weak tunneling limit can be described by a modified Sine-Gordon model. An approximate solution for mJV propagating along the junction is found for the two-component case. The degeneracy of stationary mJV with respect to co-flow or counter-flow configurations is lifted by the uniform motion of mJV. Which configuration is energetically preferable depends on the interspecies scattering length. [1] V. M. Kaurov and A. B. Kuklov, Phys. Rev. A 71, 011601(R) (2005). [2] V. M. Kaurov and A. B. Kuklov, Phys. Rev. A 73, 013627 (2006).

Bounds on quantum collapse models from matter-wave interferometry: calculational details

NASA Astrophysics Data System (ADS)

Toroš, Marko; Bassi, Angelo

2018-03-01

We present a simple derivation of the interference pattern in matter-wave interferometry predicted by a class of quantum master equations. We apply the obtained formulae to the following collapse models: the Ghirardi-Rimini-Weber (GRW) model, the continuous spontaneous localization (CSL) model together with its dissipative (dCSL) and non-Markovian generalizations (cCSL), the quantum mechanics with universal position localization (QMUPL), and the Diósi-Penrose (DP) model. We discuss the separability of the dynamics of the collapse models along the three spatial directions, the validity of the paraxial approximation, and the amplification mechanism. We obtain analytical expressions both in the far field and near field limits. These results agree with those already derived in the Wigner function formalism. We compare the theoretical predictions with the experimental data from two recent matter-wave experiments: the 2012 far-field experiment of Juffmann T et al (2012 Nat. Nanotechnol. 7 297-300) and the 2013 Kapitza-Dirac-Talbot-Lau (KDTL) near-field experiment of Eibenberger et al (2013 Phys. Chem. Chem. Phys. 15 14696-700). We show the region of the parameter space for each collapse model that is excluded by these experiments. We show that matter-wave experiments provide model-insensitive bounds that are valid for a wide family of dissipative and non-Markovian generalizations.

Reliability-Limiting Defects in GaN/AlGaN High Electron Mobility Transistors

DTIC Science & Technology

2011-12-01

GaN grown by plasma-assisted molecular beam epitaxy”, Appl. Phys. Lett., vol. 77, no. 18, pp. 2885- 2887, 2000. [24] A. Hierro , A. R. Arehart, B...defects and impurities: Applications to III-nitrides”, J. Appl. Phys., vol. 95, pp.3851-3879, 2004. [43] A. Hierro , S. A. Ringel, M. Hansen, J. S

Response to “Comment on ‘General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation’” [Phys. Fluids 26, 119101 (2014)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Gorder, Robert A., E-mail: rav@knights.ucf.edu

2014-11-15

In R. A. Van Gorder, “General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation,” Phys. Fluids 26, 065105 (2014) I discussed properties of generalized vortex filaments exhibiting purely rotational motion under the low-temperature Svistunov model of the local induction approximation. Such solutions are stationary in terms of translational motion. In the Comment [N. Hietala, “Comment on ‘General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation’ [Phys. Fluids 26, 065105 (2014)],” Phys. Fluids 26, 119101 (2014)], the author criticizes my paper for not including translational motion (although it wasmore » clearly stated that the filament motion was assumed rotational). As it turns out, if one is interested in studying the geometric structure of solutions (which was the point of my paper), one obtains the needed qualitative results on the structure of such solutions by studying the purely rotational case. Nevertheless, in this Response I shall discuss the vortex filaments that have both rotational and translational motions. I then briefly discuss why one might want to study such generalized rotating filament solutions, in contrast to simple the standard helical or planar examples (which are really special cases). I also discuss how one can study the time evolution of filaments which exhibit more complicated dynamics than pure translation and rotation. Doing this, one can study non-stationary solutions which initially appear purely rotational and gradually display other dynamics as the filaments evolve.« less

New density estimation methods for charged particle beams with applications to microbunching instability

NASA Astrophysics Data System (ADS)

Terzić, Balša; Bassi, Gabriele

2011-07-01

In this paper we discuss representations of charge particle densities in particle-in-cell simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2D code of Bassi et al. [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009); PRABFM1098-440210.1103/PhysRevSTAB.12.080704G. Bassi and B. Terzić, in Proceedings of the 23rd Particle Accelerator Conference, Vancouver, Canada, 2009 (IEEE, Piscataway, NJ, 2009), TH5PFP043], designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform; and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into the CSR code [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.080704], and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

Phase diagram of an extended Agassi model

NASA Astrophysics Data System (ADS)

García-Ramos, J. E.; Dukelsky, J.; Pérez-Fernández, P.; Arias, J. M.

2018-05-01

Background: The Agassi model [D. Agassi, Nucl. Phys. A 116, 49 (1968), 10.1016/0375-9474(68)90482-X] is an extension of the Lipkin-Meshkov-Glick (LMG) model [H. J. Lipkin, N. Meshkov, and A. J. Glick, Nucl. Phys. 62, 188 (1965), 10.1016/0029-5582(65)90862-X] that incorporates the pairing interaction. It is a schematic model that describes the interplay between particle-hole and pair correlations. It was proposed in the 1960s by D. Agassi as a model to simulate the properties of the quadrupole plus pairing model. Purpose: The aim of this work is to extend a previous study by Davis and Heiss [J. Phys. G: Nucl. Phys. 12, 805 (1986), 10.1088/0305-4616/12/9/006] generalizing the Agassi model and analyze in detail the phase diagram of the model as well as the different regions with coexistence of several phases. Method: We solve the model Hamiltonian through the Hartree-Fock-Bogoliubov (HFB) approximation, introducing two variational parameters that play the role of order parameters. We also compare the HFB calculations with the exact ones. Results: We obtain the phase diagram of the model and classify the order of the different quantum phase transitions appearing in the diagram. The phase diagram presents broad regions where several phases, up to three, coexist. Moreover, there is also a line and a point where four and five phases are degenerated, respectively. Conclusions: The phase diagram of the extended Agassi model presents a rich variety of phases. Phase coexistence is present in extended areas of the parameter space. The model could be an important tool for benchmarking novel many-body approximations.

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

PubMed

Sharma, Sandeep; Yanai, Takeshi; Booth, George H; Umrigar, C J; Chan, Garnet Kin-Lic

2014-03-14

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer curve, without the use of composite methods. In particular, our direct density matrix renormalization group calculations produce a well-depth of D(e) = 931.2 cm(-1) which agrees very well with recent experimentally derived estimates D(e) = 929.7±2 cm(-1) [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)] and D(e) = 934.6 cm(-1) [K. Patkowski, V. Špirko, and K. Szalewicz, Science 326, 1382 (2009)], as well the best composite theoretical estimates, D(e) = 938±15 cm(-1) [K. Patkowski, R. Podeszwa, and K. Szalewicz, J. Phys. Chem. A 111, 12822 (2007)] and D(e) = 935.1±10 cm(-1) [J. Koput, Phys. Chem. Chem. Phys. 13, 20311 (2011)]. Our results suggest possible inaccuracies in the functional form of the potential used at shorter bond lengths to fit the experimental data [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)]. With the density matrix renormalization group we also compute near-exact vertical excitation energies at the equilibrium geometry. These provide non-trivial benchmarks for quantum chemical methods for excited states, and illustrate the surprisingly large error that remains for 1 ¹Σ(g)⁻ state with approximate multi-reference configuration interaction and equation-of-motion coupled cluster methods. Overall, we demonstrate that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schrödinger equation in small molecules.

Microscopic origin and macroscopic implications of lane formation in mixtures of oppositely driven particles

NASA Astrophysics Data System (ADS)

Klymko, Katherine; Geissler, Phillip L.; Whitelam, Stephen

2016-08-01

Colloidal particles of two types, driven in opposite directions, can segregate into lanes [Vissers et al., Soft Matter 7, 2352 (2011), 10.1039/c0sm01343a]. This phenomenon can be reproduced by two-dimensional Brownian dynamics simulations of model particles [Dzubiella et al., Phys. Rev. E 65, 021402 (2002), 10.1103/PhysRevE.65.021402]. Here we use computer simulation to assess the generality of lane formation with respect to variation of particle type and dynamical protocol. We find that laning results from rectification of diffusion on the scale of a particle diameter: oppositely driven particles must, in the time taken to encounter each other in the direction of the drive, diffuse in the perpendicular direction by about one particle diameter. This geometric constraint implies that the diffusion constant of a particle, in the presence of those of the opposite type, grows approximately linearly with the Péclet number, a prediction confirmed by our numerics over a range of model parameters. Such environment-dependent diffusion is statistically similar to an effective interparticle attraction; consistent with this observation, we find that oppositely driven nonattractive colloids display features characteristic of the simplest model system possessing both interparticle attractions and persistent motion, the driven Ising lattice gas [Katz, Leibowitz, and Spohn, J. Stat. Phys. 34, 497 (1984), 10.1007/BF01018556]. These features include long-ranged correlations in the disordered regime, a critical regime characterized by a change in slope of the particle current with the Péclet number, and fluctuations that grow with system size. By analogy, we suggest that lane formation in the driven colloid system is a phase transition in the macroscopic limit, but that macroscopic phase separation would not occur in finite time upon starting from disordered initial conditions.

Novel Numerical Approaches to Loop Quantum Cosmology

NASA Astrophysics Data System (ADS)

Diener, Peter

2015-04-01

Loop Quantum Gravity (LQG) is an (as yet incomplete) approach to the quantization of gravity. When applied to symmetry reduced cosmological spacetimes (Loop Quantum Cosmology or LQC) one of the predictions of the theory is that the Big Bang is replaced by a Big Bounce, i.e. a previously existing contracting universe underwent a bounce at finite volume before becoming our expanding universe. The evolution equations of LQC take the form of difference equations (with the discretization given by the theory) that in the large volume limit can be approximated by partial differential equations (PDEs). In this talk I will first discuss some of the unique challenges encountered when trying to numerically solve these difference equations. I will then present some of the novel approaches that have been employed to overcome the challenges. I will here focus primarily on the Chimera scheme that takes advantage of the fact that the LQC difference equations can be approximated by PDEs in the large volume limit. I will finally also briefly discuss some of the results that have been obtained using these numerical techniques by performing simulations in regions of parameter space that were previously unreachable. This work is supported by a grant from the John Templeton Foundation and by NSF grant PHYS1068743.

Does atomic polarizability play a role in hydrogen radio recombination spectra from Galactic H II regions?

NASA Astrophysics Data System (ADS)

Hey, J. D.

2013-09-01

Since highly excited atoms, which contribute to the radio recombination spectra from Galactic H II regions, possess large polarizabilities, their lifetimes are influenced by ion (proton)-induced dipole collisions. It is shown that, while these ion-radiator collisional processes, if acting alone, would effectively limit the upper principal quantum number attainable for given plasma parameters, their influence is small relative to that of electron impacts within the framework of line broadening theory. The present work suggests that ion-permanent dipole interactions (Hey et al 2004 J. Phys. B: At. Mol. Opt. Phys. 37 2543) would also be of minor importance in limiting the occupation of highly excited states. On the other hand, the ion-induced dipole collisions are essential for ensuring equipartition of energy between atomic and electron kinetic distributions (Hey et al 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3555; 2005 J. Phys. B: At. Mol. Opt. Phys. 38 3517), without which Voigt profile analysis to extract impact broadening widths would not be possible. Electron densities deduced from electron impact broadening of individual lines (Griem 1967 Astrophys. J. 148 547; Watson 2006 J. Phys. B: At. Mol. Opt. Phys. 39 1889) may be used to check the significance of the constraints arising from the present analysis. The spectra of Bell et al (2000 Publ. Astron. Soc. Pac. 112 1236; 2011 Astrophys. Space Sci. 333 377; 2011 Astrophys. Space Sci. 335 451) for Orion A and W51 in the vicinity of 6.0 and 17.6 GHz are examined in this context, and also in terms of a possible role of the background ion microfield in reducing the near-elastic contributions to the electron impact broadening below the predictions of theory (Hey 2012 J. Phys. B: At. Mol. Opt. Phys. 45 065701). These spectra are analysed, subject to the constraint that calculated relative intensities of lines, arising from upper states in collisional-radiative equilibrium, should be consistent with those obtained from Voigt profile analysis. It is shown that the experimental technique yields an excellent temperature diagnostic for the H II regions. On the other hand, strong evidence is not obtained, from those spectra which satisfy the above constraint on intensity, to indicate that the electron impact broadening theory requires substantial correction. The main grounds for attempting a revision of theory to allow for the influence of the ion microfield during the scattering processes on the upper and lower states of each line thus still appear to have a stronger theoretical (Hey 2007 J. Phys. B: At. Mol. Opt. Phys. 40 4077) than experimental basis.

Computational modeling of fully-ionized, magnetized plasmas using the fluid approximation

NASA Astrophysics Data System (ADS)

Schnack, Dalton

2005-10-01

Strongly magnetized plasmas are rich in spatial and temporal scales, making a computational approach useful for studying these systems. The most accurate model of a magnetized plasma is based on a kinetic equation that describes the evolution of the distribution function for each species in six-dimensional phase space. However, the high dimensionality renders this approach impractical for computations for long time scales in relevant geometry. Fluid models, derived by taking velocity moments of the kinetic equation [1] and truncating (closing) the hierarchy at some level, are an approximation to the kinetic model. The reduced dimensionality allows a wider range of spatial and/or temporal scales to be explored. Several approximations have been used [2-5]. Successful computational modeling requires understanding the ordering and closure approximations, the fundamental waves supported by the equations, and the numerical properties of the discretization scheme. We review and discuss several ordering schemes, their normal modes, and several algorithms that can be applied to obtain a numerical solution. The implementation of kinetic parallel closures is also discussed [6].[1] S. Chapman and T.G. Cowling, ``The Mathematical Theory of Non-Uniform Gases'', Cambridge University Press, Cambridge, UK (1939).[2] R.D. Hazeltine and J.D. Meiss, ``Plasma Confinement'', Addison-Wesley Publishing Company, Redwood City, CA (1992).[3] L.E. Sugiyama and W. Park, Physics of Plasmas 7, 4644 (2000).[4] J.J. Ramos, Physics of Plasmas, 10, 3601 (2003).[5] P.J. Catto and A.N. Simakov, Physics of Plasmas, 11, 90 (2004).[6] E.D. Held et al., Phys. Plasmas 11, 2419 (2004)

Heat flow in chains driven by thermal noise

NASA Astrophysics Data System (ADS)

Fogedby, Hans C.; Imparato, Alberto

2012-04-01

We consider the large deviation function for a classical harmonic chain composed of N particles driven at the end points by heat reservoirs, first derived in the quantum regime by Saito and Dhar (2007 Phys. Rev. Lett. 99 180601) and in the classical regime by Saito and Dhar (2011 Phys. Rev. E 83 041121) and Kundu et al (2011 J. Stat. Mech. P03007). Within a Langevin description we perform this calculation on the basis of a standard path integral calculation in Fourier space. The cumulant generating function yielding the large deviation function is given in terms of a transmission Green's function and is consistent with the fluctuation theorem. We find a simple expression for the tails of the heat distribution, which turns out to decay exponentially. We, moreover, consider an extension of a single-particle model suggested by Derrida and Brunet (2005 Einstein Aujourd'hui (Les Ulis: EDP Sciences)) and discuss the two-particle case. We also discuss the limit for large N and present a closed expression for the cumulant generating function. Finally, we present a derivation of the fluctuation theorem on the basis of a Fokker-Planck description. This result is not restricted to the harmonic case but is valid for a general interaction potential between the particles.

Diffraction-controlled backscattering threshold and application to Raman gap

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rose, Harvey A.; Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544; Mounaix, Philippe

2011-04-15

In most classic analytical models of linear stimulated scatter, light diffraction is omitted, a priori. However, modern laser optic typically includes a variant of the random phase plate [Y. Kato et al., Phys. Rev. Lett. 53, 1057 (1984)], resulting in diffraction limited laser intensity fluctuations - or localized speckles - which may result in explosive reflectivity growth as the average laser intensity approaches a critical value [H. A. Rose and D. F. DuBois, Phys. Rev. Lett. 72, 2883 (1994)]. Among the differences between stimulated Raman scatter (SRS) and stimulated Brillouin scatter is that the SRS scattered light diffracts more stronglymore » than the laser light with increase of electron density. This weakens the tendency of the SRS light to closely follow the most amplified paths, diminishing gain. Let G{sub 0} be the one-dimensional power gain exponent of the stimulated scatter. In this paper we show that differential diffraction gives rise to an increase of G{sub 0} at the SRS physical threshold with increase of electron density up to a drastic disruption of SRS as electron density approaches one fourth of its critical value from below. For three wave interaction lengths not small compared to a speckle length, this is a physically robust Raman gap mechanism.« less

Limiting Forces on Transit Trucks in Steady-State Curving

DOT National Transportation Integrated Search

1981-05-01

This study develops conservative bounds on wheel/rail forces and flange forces for several types of rigid and flexible trucks in steady-state curving conditions. The approximate analysis presented provides closed-form relations for estimating forces,...

Plasma barodiffusion in inertial-confinement-fusion implosions: application to observed yield anomalies in thermonuclear fuel mixtures.

PubMed

Amendt, Peter; Landen, O L; Robey, H F; Li, C K; Petrasso, R D

2010-09-10

The observation of large, self-generated electric fields (≥10(9)  V/m) in imploding capsules using proton radiography has been reported [C. K. Li, Phys. Rev. Lett. 100, 225001 (2008)]. A model of pressure gradient-driven diffusion in a plasma with self-generated electric fields is developed and applied to reported neutron yield deficits for equimolar D3He [J. R. Rygg, Phys. Plasmas 13, 052702 (2006)] and (DT)3He [H. W. Herrmann, Phys. Plasmas 16, 056312 (2009)] fuel mixtures and Ar-doped deuterium fuels [J. D. Lindl, Phys. Plasmas 11, 339 (2004)]. The observed anomalies are explained as a mild loss of deuterium nuclei near capsule center arising from shock-driven diffusion in the high-field limit.

Electroosmotic flow in a rectangular channel with variable wall zeta-potential: comparison of numerical simulation with asymptotic theory.

PubMed

Datta, Subhra; Ghosal, Sandip; Patankar, Neelesh A

2006-02-01

Electroosmotic flow in a straight micro-channel of rectangular cross-section is computed numerically for several situations where the wall zeta-potential is not constant but has a specified spatial variation. The results of the computation are compared with an earlier published asymptotic theory based on the lubrication approximation: the assumption that any axial variations take place on a long length scale compared to a characteristic channel width. The computational results are found to be in excellent agreement with the theory even when the scale of axial variations is comparable to the channel width. In the opposite limit when the wavelength of fluctuations is much shorter than the channel width, the lubrication theory fails to describe the solution either qualitatively or quantitatively. In this short wave limit the solution is well described by Ajdari's theory for electroosmotic flow between infinite parallel plates (Ajdari, A., Phys. Rev. E 1996, 53, 4996-5005.) The infinitely thin electric double layer limit is assumed in the theory as well as in the simulation.

Vortex lattices in binary mixtures of repulsive superfluids

NASA Astrophysics Data System (ADS)

Mingarelli, Luca; Keaveny, Eric E.; Barnett, Ryan

2018-04-01

We present an extension of the framework introduced in previous work [L. Mingarelli, E. E. Keaveny, and R. Barnett, J. Phys.: Condens. Matter 28, 285201 (2016), 10.1088/0953-8984/28/28/285201] to treat multicomponent systems, showing that new degrees of freedom are necessary in order to obtain the desired boundary conditions. We then apply this extended framework to the coupled Gross-Pitaevskii equations to investigate the ground states of two-component systems with equal masses, thereby extending previous work in the lowest Landau limit [E. J. Mueller and T.-L. Ho, Phys. Rev. Lett. 88, 180403 (2002), 10.1103/PhysRevLett.88.180403] to arbitrary interactions within Gross-Pitaevskii theory. We show that away from the lowest Landau level limit, the predominant vortex lattice consists of two interlaced triangular lattices. Finally, we derive a linear relation which accurately describes the phase boundaries in the strong interacting regimes.

Infrared Spectra of He-, Ne-, and Ar-C_2D_2 Complexes

NASA Astrophysics Data System (ADS)

Rezai, M.; Moazzen-Ahmadi, N.; McKellar, A. R. W.; Fernandez, Berta; Farrelly, David

2012-06-01

Remarkably, there are no previously published experimental spectra of the helium-acetylene van der Waals complex. Apparently, infrared spectra of He-C_2H_2 were recorded around 1990 in Roger Miller's lab, but a detailed rotational assignment was not possible even with the help of two extensive sets of theoretical predictions. Here, we study rare gas-C_2D_2 complexes in the νb{3} region (˜2439 wn) using a rapid-scan tuneable diode laser spectrometer to probe a pulsed supersonic slit-jet expansion. The He-C_2D_2 assignment problem is readily apparent: most of the absorption is piled-up in a very narrow region around 2440.85 wn, close to the R(0) line of the C_2D_2 monomer. This pile-up is a signature of very weak anisotropy in the helium-acetylene intermolecular potential, leading to almost free internal rotation of the C_2D_2. We are able to achieve a convincing rotational assignment with the help of theoretical energy level calculations based on the intermolecular potential surface of Munteanu and Fernández. So far the results are limited to He-C_2D_2 transitions which correlate with the monomer R(0) transition. Ne-C_2D_2 also shows a free-rotation pile-up of lines near R(0) which makes assignment tricky. In contrast, Ar-C_2D_2 exhibits more conventional behavior and a normal asymmetric rotor analysis is possible. [1] T. Slee, R.J. Le Roy, and C.E. Chuaqui, Mol. Phys. 77, 111 (1992); R. Moszynski, P.E.S. Wormer, and A. van der Avoird, J. Chem. Phys. 102, 8385 (1995). [2] R. Munteanu and B. Fernández, J. Chem. Phys. 123, 014309 (2005).

Comment on {open_quotes}Spontaneous Wave Pattern Formation in Vibrated Granular Materials{close_quotes}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bizon, C.; Shattuck, M.D.; Newman, J.T.

1997-12-01

A Comment on the Letter by Keiko M. Aoki and Tetsuo Akiyama, Phys.Rev.Lett.{bold 77}, 4166 (1996). The authors of the Letter offer a Reply. {copyright} {ital 1997} {ital The American Physical Society}

Mori-Zwanzig theory for dissipative forces in coarse-grained dynamics in the Markov limit

NASA Astrophysics Data System (ADS)

Izvekov, Sergei

2017-01-01

We derive alternative Markov approximations for the projected (stochastic) force and memory function in the coarse-grained (CG) generalized Langevin equation, which describes the time evolution of the center-of-mass coordinates of clusters of particles in the microscopic ensemble. This is done with the aid of the Mori-Zwanzig projection operator method based on the recently introduced projection operator [S. Izvekov, J. Chem. Phys. 138, 134106 (2013), 10.1063/1.4795091]. The derivation exploits the "generalized additive fluctuating force" representation to which the projected force reduces in the adopted projection operator formalism. For the projected force, we present a first-order time expansion which correctly extends the static fluctuating force ansatz with the terms necessary to maintain the required orthogonality of the projected dynamics in the Markov limit to the space of CG phase variables. The approximant of the memory function correctly accounts for the momentum dependence in the lowest (second) order and indicates that such a dependence may be important in the CG dynamics approaching the Markov limit. In the case of CG dynamics with a weak dependence of the memory effects on the particle momenta, the expression for the memory function presented in this work is applicable to non-Markov systems. The approximations are formulated in a propagator-free form allowing their efficient evaluation from the microscopic data sampled by standard molecular dynamics simulations. A numerical application is presented for a molecular liquid (nitromethane). With our formalism we do not observe the "plateau-value problem" if the friction tensors for dissipative particle dynamics (DPD) are computed using the Green-Kubo relation. Our formalism provides a consistent bottom-up route for hierarchical parametrization of DPD models from atomistic simulations.

Development of Vector Parabolic Equation Technique for Propagation in Urban and Tunnel Environments

DTIC Science & Technology

2010-09-01

relativistic quantum mechanics J. Phys. A: Math. Gen. 16 1869–84 [8] Nottale L 1995 Scale relativity, fractal space- time and quantum mechanics Quantum...proportional to the “ time ” elapsed. By performing various approximations to the transfer function, several approximate absorbing boundary condi- tions...The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing

Response to ``Comment on `Scalings for radiation from plasma bubbles' '' [Phys. Plasmas 18, 034701 (2011)

NASA Astrophysics Data System (ADS)

Thomas, A. G. R.

2011-03-01

In the preceding Comment, Corde, Stordeur, and Malka claim that the trapping threshold derived in my recent paper is incorrect. Their principal argument is that the elliptical orbits I used are not exact solutions of the equation of motion in the fields of the bubble. The original paper never claimed this—rather I claimed that the use of elliptical orbits was a reasonable approximation, which I based on observations from particle-in-cell simulations. Integration of the equation of motion for analytical expressions for idealized bubble fields (either analytically [I. Kostyukov, E. Nerush, A. Pukhov, and V. Seredov, Phys. Rev. Lett. 103, 175003 (2009)] or numerically [S. Corde, A. Stordeur, and V. Malka, "Comment on `Scalings for radiation from plasma bubbles,' " Phys. Plasmas 18, 034701 (2011)]) produces a trapping threshold wholly inconsistent with experiments and full particle-in-cell (PIC) simulations (e.g., requiring an estimated laser intensity of a0˜30 for ne˜1019 cm-3). The inconsistency in the particle trajectories between PIC and the numeric model used by the comment authors arises due to the fact that the analytical fields are only approximately true for "real" plasma bubbles, and lack certain key features of the field structure. Two possible methods of resolution to this inconsistency are either to find ever more complicated but accurate models for the bubble fields or to find approximate solutions to the equations of motion that capture the essential features of the self-consistent electron trajectories. The latter, heuristic approach used in my recent paper produced a threshold that is better matched to experimental observations. In this reply, I will also revisit the problem and examine the relationship between bubble radius and electron momentum at the point of trapping without reference to a particular trajectory.

Resonant Formation and Control of m-Fold Symmetric V-States

NASA Astrophysics Data System (ADS)

Friedland, Lazar; Shagalov, Arkadi

2000-10-01

Magnetized, pure electron plasmas trapped in a Malmberg-Penning trap can be modeled (in the drift approximation) by two-dimensional Euler equations of ideal fluids. The plasma density in this approximation is analogous to vorticity, while the radial electric field potential to the stream function of the fluid velocity field. For instance, electron plasma cylinder aligned with the magnetic field is analogous to a circular vortex patch solution of an ideal fluid. We shall show that by starting in such a circular equilibrium one can drive an m-fold symmetric interface (vortex) waves in two dimensions (V-states, discovered by Deem and Zabusky [1] nearly 20 years ago)into a highly nonlinear excitation by applying a weak external oscillating potential of appropriate symmetry and slowly varying the frequency of these oscillations. The phenomenon is due to autoresonance [2,3] in the system as the excited plasma (vortex) boundary preserves its functional form despite the drive, but self-adjusts the aspect ratio to synchronize with the driving potential oscillations. A similar approach can be used in controlling interface dynamics subject to global constraints in many other fields of physics. Work supported by Israel Science Foundation grant 607-97 and INTAS grant 99-1068. [1] G. Deem and N. Zabusky, Phys. Rev. Lett. 40, 859 (1978). [2] L. Friedland, Phys. Rev. E, 4106 (1999). [3] J. Fajans, E. Gilson, and L. Friedland, Phys. Rev. Lett. 82, 4444 (1999).

An analytical model for scanning electron microscope Type I magnetic contrast with energy filtering

NASA Astrophysics Data System (ADS)

Chim, W. K.

1994-02-01

In this article, a theoretical model for type I magnetic contrast calculations in the scanning electron microscope with energy filtering is presented. This model uses an approximate form of the secondary electron (SE) energy distribution by Chung and Everhart [M. S. Chung and T. E. Everhart, J. Appl. Phys. 45, 707 (1974). Closed form analytical expressions for the contrast and quality factors, which take into consideration the work function and field-distance integral of the material being studied, are obtained. This analytical model is compared with that of a more accurate numerical model. Results showed that the contrast and quality factors for the analytical model differed by not more than 20% from the numerical model, with the actual difference depending on the range of filtered SE energies considered. This model has also been extended to the situation of a two-detector (i.e., detector A and B) configuration, in which enhanced magnetic contrast and quality factor can be obtained by operating in the ``A-B'' mode.

EDITORIAL: Roberts Prize for the best paper published in 2009 Roberts Prize for the best paper published in 2009

NASA Astrophysics Data System (ADS)

Webb, Steve; Harris, Simon

2010-07-01

The publishers of Physics in Medicine and Biology (PMB), IOP Publishing, in association with the journal owners, the Institute of Physics and Engineering in Medicine (IPEM), jointly award an annual prize for the best paper published in PMB during the previous year. The procedure for deciding the winner has been made as thorough as possible, to try to ensure that an outstanding paper wins the prize. We started off with a shortlist of the 10 research papers published in 2009 which were rated the best based on the referees' quality assessments. Following the submission of a short 'case for winning' document by each of the shortlisted authors, an IPEM college of jurors of the status of FIPEM assessed and rated these 10 papers in order to choose a winner, which was then endorsed by the Editorial Board. We have a clear, and very worthy, winner this year. We have much pleasure in advising readers that the 2009 Roberts Prize is awarded to E Z Zhang et al from University College London for their paper on photoacoustic tomography. In vivo high resolution 3D photoacoustic imaging of superficial vascular anatomy E Z Zhang, J G Laufer, R B Pedley and P C Beard 2009 Phys. Med. Biol. 54 1035-46 Our congratulations go to these authors. Of course all of the shortlisted papers were of great merit, and the full top-10 is listed below (in alphabetical order). Steve Webb Editor-in-Chief Simon Harris Publisher References Cheng Y-C N , Neelavalli J and Haacke E M 2009 Limitations of calculating field distributions and magnetic susceptibilities in MRI using a Fourier based method Phys. Med. Biol. 54 1169-89 Cho S, Ahn S, Li Q and Leahy R M 2009 Exact and approximate Fourier rebinning of PET data from time-of-flight to non time-of-flight 2009 Phys. Med. Biol. 54 467-84 Davidson S R H, Weersink R A, Haider M A, Gertner M R, Bogaards A, Giewercer D, Scherz A, Sherar M D, Elhilali M, Chin J L, Trachtenberg J and Wilson B C 2009 Treatment planning and dose analysis for interstitial photodynamic therapy of prostate cancer Phys. Med. Biol. 54 2293-313 Hand J W, Shaw A, Sadhoo N, Rajagopal S, Dickinson R J and Gavrilov L R 2009 A random phased array device for delivery of high intensity focused ultrasound Phys. Med. Biol. 54 5675-93 Johnson P, Lee C, Johnson K, Siragusa D and Bolch W E 2009 The influence of patient size on dose conversion coefficients: a hybrid phantom study for adult cardiac catheterization Phys. Med. Biol. 54 3613-29 Paganetti H 2009 Dose to water versus dose to medium in proton beam therapy Phys. Med. Biol. 54 4399-421 Pramanik M, Song K H, Swierczewska M, Green D, Sitharaman B and Wang L V 2009 In vivo carbon nanotube-enhanced non-invasive photoacoustic mapping of the sentinel lymph node Phys. Med. Biol. 54 3291-301 Schöndube H, Stierstorfer K and Noo F 2009 Accurate helical cone-beam CT reconstruction with redundant data 2009 Phys. Med. Biol. 54 4625-44 Tang G, Earl M A and Yu C X 2009 Variable dose rate single-arc IMAT delivered with a constant dose rate and variable angular spacing Phys. Med. Biol. 54 6439-56 Zhang E Z, Laufer J G, Pedley R B and Beard P C 2009 In vivo high resolution 3D photoacoustic imaging of superficial vascular anatomy Phys. Med. Biol. 54 1035-46 For more information on this article see medicalphysicsweb.org

An asymptotically consistent approximant for the equatorial bending angle of light due to Kerr black holes

NASA Astrophysics Data System (ADS)

Barlow, Nathaniel S.; Weinstein, Steven J.; Faber, Joshua A.

2017-07-01

An accurate closed-form expression is provided to predict the bending angle of light as a function of impact parameter for equatorial orbits around Kerr black holes of arbitrary spin. This expression is constructed by assuring that the weak- and strong-deflection limits are explicitly satisfied while maintaining accuracy at intermediate values of impact parameter via the method of asymptotic approximants (Barlow et al 2017 Q. J. Mech. Appl. Math. 70 21-48). To this end, the strong deflection limit for a prograde orbit around an extremal black hole is examined, and the full non-vanishing asymptotic behavior is determined. The derived approximant may be an attractive alternative to computationally expensive elliptical integrals used in black hole simulations.

Three dimensional atom-diatom quantum reactive scattering calculations using absorbing potential: speed up of the propagation scheme.

PubMed

Stoecklin, T

2008-09-01

In this paper a new propagation scheme is proposed for atom-diatom reactive calculations using a negative imaginary potential (NIP) within a time independent approach. It is based on the calculation of a rotationally adiabatic basis set, the neglected coupling terms being re-added in the following step of the propagation. The results of this approach, which we call two steps rotationally adiabatic coupled states calculations (2-RACS), are compared to those obtained using the adiabatic DVR method (J. C. Light and Z. Bazic, J. Chem. Phys., 1987, 87, 4008; C. Leforestier, J. Chem. Phys., 1991, 94, 6388), to the NIP coupled states results of the team of Baer (D. M. Charutz, I. Last and M. Baer, J. Chem. Phys., 1997, 106, 7654) and to the exact results obtained by Zhang (J. Z. H. Zhang and W. H. Miller, J. Chem. Phys., 1989, 91, 1528) for the D + H(2) reaction. The example of implementation of our method of computation of the adiabatic basis will be given here in the coupled states approximation, as this method has proved to be very efficient in many cases and is quite fast.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

NASA Astrophysics Data System (ADS)

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-01

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations.

PubMed

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-28

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν=0→ν≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H 2 - in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H 2 - is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H 2 - with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

A numerical approximation to the elastic properties of sphere-reinforced composites

NASA Astrophysics Data System (ADS)

Segurado, J.; Llorca, J.

2002-10-01

Three-dimensional cubic unit cells containing 30 non-overlapping identical spheres randomly distributed were generated using a new, modified random sequential adsortion algorithm suitable for particle volume fractions of up to 50%. The elastic constants of the ensemble of spheres embedded in a continuous and isotropic elastic matrix were computed through the finite element analysis of the three-dimensional periodic unit cells, whose size was chosen as a compromise between the minimum size required to obtain accurate results in the statistical sense and the maximum one imposed by the computational cost. Three types of materials were studied: rigid spheres and spherical voids in an elastic matrix and a typical composite made up of glass spheres in an epoxy resin. The moduli obtained for different unit cells showed very little scatter, and the average values obtained from the analysis of four unit cells could be considered very close to the "exact" solution to the problem, in agreement with the results of Drugan and Willis (J. Mech. Phys. Solids 44 (1996) 497) referring to the size of the representative volume element for elastic composites. They were used to assess the accuracy of three classical analytical models: the Mori-Tanaka mean-field analysis, the generalized self-consistent method, and Torquato's third-order approximation.

Suitability of commercially available laboratory cryogenic refrigerators to support shipboard electro-optical systems in the 10 - 77 Kelvin region

NASA Technical Reports Server (NTRS)

Hansen, R. G.; Byrd, E. A.

1983-01-01

The primary development of cryogenically cooled infrared systems was accomplished by FLIR systems designed for airborne, passive night vision. Essential to the development of these FLIR systems was a family of closed cycle refrigerators which had to meet a limited envelope requirement, utilize a nonlubricated compressor module, and be light in weight. Closed cycle refrigerators accomplished the same cooling function, they use modified oil lubricated reciprocating compressors which are limited in their axis of orientation to an angle of approximately 15-20 degrees maximum from horizon.

Emergent Lévy behavior in single-cell stochastic gene expression

NASA Astrophysics Data System (ADS)

Jia, Chen; Zhang, Michael Q.; Qian, Hong

2017-10-01

Single-cell gene expression is inherently stochastic; its emergent behavior can be defined in terms of the chemical master equation describing the evolution of the mRNA and protein copy numbers as the latter tends to infinity. We establish two types of "macroscopic limits": the Kurtz limit is consistent with the classical chemical kinetics, while the Lévy limit provides a theoretical foundation for an empirical equation proposed in N. Friedman et al., Phys. Rev. Lett. 97, 168302 (2006), 10.1103/PhysRevLett.97.168302. Furthermore, we clarify the biochemical implications and ranges of applicability for various macroscopic limits and calculate a comprehensive analytic expression for the protein concentration distribution in autoregulatory gene networks. The relationship between our work and modern population genetics is discussed.

Generalized closed form solutions for feasible dimension limit and pull-in characteristics of nanocantilever under the Influences of van der Waals and Casimir forces

NASA Astrophysics Data System (ADS)

Mukherjee, Banibrata; Sen, Siddhartha

2018-04-01

This paper presents generalized closed form expressions for determining the dimension limit for the basic design parameters as well as the pull-in characteristics of a nanocantilever beam under the influences of van der Waals and Casimir forces. The coupled nonlinear electromechanical problem of electrostatic nanocantilever is formulated in nondimensional form with Galerkin’s approximation considering the effects of these intermolecular forces and fringe field. The resulting integrals and higher order polynomials are solved numerically to derive the closed form expressions for maximum permissible detachment length, minimum feasible gap spacing and critical pull-in limit. The derived expressions are compared and validated as well with several reported literature showing reasonable agreement. The major advantages of the proposed closed form expressions are that, they do not contain any complex mathematical term or operation unlike in reported literature and thus they will serve as convenient tools for the NEMS community in successful design of various electrostatically actuated nanosystems.

LETTERS AND COMMENTS: Note on the 'log formulae' for pendulum motion valid for any amplitude

NASA Astrophysics Data System (ADS)

Qing-Xin, Yuan; Pei, Ding

2010-01-01

In this note, we present an improved approximation to the solution of Lima (2008 Eur. J. Phys. 29 1091), which decreases the maximum relative error from 0.6% to 0.084% in evaluating the exact pendulum period.

Coulomb fission in dielectric dication clusters: experiment and theory on steps that may underpin the electrospray mechanism.

PubMed

Chen, Xiaojing; Bichoutskaia, Elena; Stace, Anthony J

2013-05-16

A series of five molecular dication clusters, (H2O)n(2+), (NH3)n(2+), (CH3CN)n(2+), (C5H5N)n(2+), and (C6H6)n(2+), have been studied for the purpose of identifying patterns of behavior close to the Rayleigh instability limit where the clusters might be expected to exhibit Coulomb fission. Experiments show that the instability limit for each dication covers a range of sizes and that on a time scale of 10(-4) s ions close to the limit can undergo either Coulomb fission or neutral evaporation. The observed fission pathways exhibit considerable asymmetry in the sizes of the charged fragments, and are associated with kinetic (ejection) energies of ~0.9 eV. Coulomb fission has been modeled using a theory recently formulated to describe how charged particles of dielectric materials interact with one another (Bichoutskaia et al. J. Chem. Phys. 2010, 133, 024105). The calculated electrostatic interaction energy between separating fragments accounts for the observed asymmetric fragmentation and for the magnitudes of the measured ejection energies. The close match between theory and experiment suggests that a significant fraction of excess charge resides on the surfaces of the fragment ions. The experiments provided support for a fundamental step in the electrospray ionization (ESI) mechanism, namely the ejection from droplets of small solvated charge carriers. At the same time, the theory shows how water and acetonitrile may behave slightly differently as ESI solvents. However, the theory also reveals deficiencies in the point-charge image-charge model that has previously been used to quantify Coulomb fission in the electrospray process.

Non-Schwarzschild black-hole metric in four dimensional higher derivative gravity: Analytical approximation

NASA Astrophysics Data System (ADS)

Kokkotas, K. D.; Konoplya, R. A.; Zhidenko, A.

2017-09-01

Higher derivative extensions of Einstein gravity are important within the string theory approach to gravity and as alternative and effective theories of gravity. H. Lü, A. Perkins, C. Pope, and K. Stelle [Phys. Rev. Lett. 114, 171601 (2015), 10.1103/PhysRevLett.114.171601] found a numerical solution describing a spherically symmetric non-Schwarzschild asymptotically flat black hole in Einstein gravity with added higher derivative terms. Using the general and quickly convergent parametrization in terms of the continued fractions, we represent this numerical solution in the analytical form, which is accurate not only near the event horizon or far from the black hole, but in the whole space. Thereby, the obtained analytical form of the metric allows one to study easily all the further properties of the black hole, such as thermodynamics, Hawking radiation, particle motion, accretion, perturbations, stability, quasinormal spectrum, etc. Thus, the found analytical approximate representation can serve in the same way as an exact solution.

Beyond-proximity-force-approximation Casimir force between two spheres at finite temperature

NASA Astrophysics Data System (ADS)

Bimonte, Giuseppe

2018-04-01

A recent experiment [J. L. Garrett, D. A. T. Somers, and J. N. Munday, Phys. Rev. Lett. 120, 040401 (2018), 10.1103/PhysRevLett.120.040401] measured for the first time the gradient of the Casimir force between two gold spheres at room temperature. The theoretical analysis of the data was carried out using the standard proximity force approximation (PFA). A fit of the data, using a parametrization of the force valid for the sphere-plate geometry, was used by the authors to place a bound on deviations from PFA. Motivated by this work, we compute the Casimir force between two gold spheres at finite temperature. The semianalytic formula for the Casimir force that we construct is valid for all separations, and can be easily used to interpret future experiments in both the sphere-plate and sphere-sphere configurations. We describe the correct parametrization of the corrections to PFA for two spheres that should be used in data analysis.

Crystal electric field excitations in the quasicrystal approximant TbCd6 studied by inelastic neutron scattering

NASA Astrophysics Data System (ADS)

Das, Pinaki; Lory, P.-F.; Flint, R.; Kong, T.; Hiroto, T.; Bud'ko, S. L.; Canfield, P. C.; de Boissieu, M.; Kreyssig, A.; Goldman, A. I.

2017-02-01

We have performed inelastic neutron scattering measurements on powder samples of the quasicrystal approximant, TbCd6, grown using isotopically enriched 112Cd. Both quasielastic scattering and distinct inelastic excitations were observed below 3 meV. The intensity of the quasielastic scattering measured in the paramagnetic phase diverges as TN˜22 K is approached from above. The inelastic excitations, and their evolution with temperature, are well characterized by the leading term, B20O20 , of the crystal electric field (CEF) level scheme for local pentagonal symmetry for the rare-earth ions [S. Jazbec et al., Phys. Rev. B 93, 054208 (2016), 10.1103/PhysRevB.93.054208] indicating that the Tb moment is directed primarily along the unique local pseudofivefold axis of the Tsai-type clusters. We also find good agreement between the inverse susceptibility determined from magnetization measurements using a magnetically diluted Tb0.05Y0.95Cd6 sample and that calculated using the CEF level scheme determined from the neutron measurements.

An integrable semi-discrete Degasperis-Procesi equation

NASA Astrophysics Data System (ADS)

Feng, Bao-Feng; Maruno, Ken-ichi; Ohta, Yasuhiro

2017-06-01

Based on our previous work on the Degasperis-Procesi equation (Feng et al J. Phys. A: Math. Theor. 46 045205) and the integrable semi-discrete analogue of its short wave limit (Feng et al J. Phys. A: Math. Theor. 48 135203), we derive an integrable semi-discrete Degasperis-Procesi equation by Hirota’s bilinear method. Furthermore, N-soliton solution to the semi-discrete Degasperis-Procesi equation is constructed. It is shown that both the proposed semi-discrete Degasperis-Procesi equation, and its N-soliton solution converge to ones of the original Degasperis-Procesi equation in the continuum limit.

An approximate solution for a penny-shaped hydraulic fracture that accounts for fracture toughness, fluid viscosity and leak-off.

PubMed

Dontsov, E V

2016-12-01

This paper develops a closed-form approximate solution for a penny-shaped hydraulic fracture whose behaviour is determined by an interplay of three competing physical processes that are associated with fluid viscosity, fracture toughness and fluid leak-off. The primary assumption that permits one to construct the solution is that the fracture behaviour is mainly determined by the three-process multiscale tip asymptotics and the global fluid volume balance. First, the developed approximation is compared with the existing solutions for all limiting regimes of propagation. Then, a solution map, which indicates applicability regions of the limiting solutions, is constructed. It is also shown that the constructed approximation accurately captures the scaling that is associated with the transition from any one limiting solution to another. The developed approximation is tested against a reference numerical solution, showing that accuracy of the fracture width and radius predictions lie within a fraction of a per cent for a wide range of parameters. As a result, the constructed approximation provides a rapid solution for a penny-shaped hydraulic fracture, which can be used for quick fracture design calculations or as a reference solution to evaluate accuracy of various hydraulic fracture simulators.

An approximate solution for a penny-shaped hydraulic fracture that accounts for fracture toughness, fluid viscosity and leak-off

NASA Astrophysics Data System (ADS)

Dontsov, E. V.

2016-12-01

This paper develops a closed-form approximate solution for a penny-shaped hydraulic fracture whose behaviour is determined by an interplay of three competing physical processes that are associated with fluid viscosity, fracture toughness and fluid leak-off. The primary assumption that permits one to construct the solution is that the fracture behaviour is mainly determined by the three-process multiscale tip asymptotics and the global fluid volume balance. First, the developed approximation is compared with the existing solutions for all limiting regimes of propagation. Then, a solution map, which indicates applicability regions of the limiting solutions, is constructed. It is also shown that the constructed approximation accurately captures the scaling that is associated with the transition from any one limiting solution to another. The developed approximation is tested against a reference numerical solution, showing that accuracy of the fracture width and radius predictions lie within a fraction of a per cent for a wide range of parameters. As a result, the constructed approximation provides a rapid solution for a penny-shaped hydraulic fracture, which can be used for quick fracture design calculations or as a reference solution to evaluate accuracy of various hydraulic fracture simulators.

Analytical phase diagrams for colloids and non-adsorbing polymer.

PubMed

Fleer, Gerard J; Tuinier, Remco

2008-11-04

We review the free-volume theory (FVT) of Lekkerkerker et al. [Europhys. Lett. 20 (1992) 559] for the phase behavior of colloids in the presence of non-adsorbing polymer and we extend this theory in several aspects: (i) We take the solvent into account as a separate component and show that the natural thermodynamic parameter for the polymer properties is the insertion work Pi(v), where Pi is the osmotic pressure of the (external) polymer solution and v the volume of a colloid particle. (ii) Curvature effects are included along the lines of Aarts et al. [J. Phys.: Condens. Matt. 14 (2002) 7551] but we find accurate simple power laws which simplify the mathematical procedure considerably. (iii) We find analytical forms for the first, second, and third derivatives of the grand potential, needed for the calculation of the colloid chemical potential, the pressure, gas-liquid critical points and the critical endpoint (cep), where the (stable) critical line ends and then coincides with the triple point. This cep determines the boundary condition for a stable liquid. We first apply these modifications to the so-called colloid limit, where the size ratio q(R)=R/a between the radius of gyration R of the polymer and the particle radius a is small. In this limit the binodal polymer concentrations are below overlap: the depletion thickness delta is nearly equal to R, and Pi can be approximated by the ideal (van't Hoff) law Pi=Pi(0)=phi/N, where phi is the polymer volume fraction and N the number of segments per chain. The results are close to those of the original Lekkerkerker theory. However, our analysis enables very simple analytical expressions for the polymer and colloid concentrations in the critical and triple points and along the binodals as a function of q(R). Also the position of the cep is found analytically. In order to make the model applicable to higher size ratio's q(R) (including the so-called protein limit where q(R)>1) further extensions are needed. We introduce the size ratio q=delta/a, where the depletion thickness delta is no longer of order R. In the protein limit the binodal concentrations are above overlap. In such semidilute solutions delta approximately xi, where the De Gennes blob size (correlation length) xi scales as xi approximately phi(-gamma), with gamma=0.77 for good solvents and gamma=1 for a theta solvent. In this limit Pi=Pi(sd) approximately phi(3gamma). We now apply the following additional modifications: With these latter two modifications we obtain again a fully analytical model with simple equations for critical and triple points as a function of q(R). In the protein limit the binodal polymer concentrations scale as q(R)(1/gamma), and phase diagrams phiq(R)(-1/gamma) versus the colloid concentration eta become universal (i.e., independent of the size ratio q(R)). The predictions of this generalized free-volume theory (GFVT) are in excellent agreement with experiment and with computer simulations, not only for the colloid limit but also for the protein limit (and the crossover between these limits). The q(R)(1/gamma) scaling is accurately reproduced by both simulations and other theoretical models. The liquid window is the region between phi(c) (critical point) and phi(t) (triple point). In terms of the ratio phi(t)/phi(c) the liquid window extends from 1 in the cep (here phi(t)-phi(c)=0) to 2.2 in the protein limit. Hence, the liquid window is narrow: it covers at most a factor 2.2 in (external) polymer concentration.

The effective temperature for the thermal fluctuations in hot Brownian motion

NASA Astrophysics Data System (ADS)

Srivastava, Mayank; Chakraborty, Dipanjan

2018-05-01

We revisit the effective parameter description of hot Brownian motion—a scenario where a colloidal particle is kept at an elevated temperature than the ambient fluid. Due to the time scale separation between heat diffusion and particle motion, a stationary halo of hot fluid is carried along with the particle resulting in a spatially varying comoving temperature and viscosity profile. The resultant Brownian motion in the overdamped limit can be well described by a Langevin equation with effective parameters such as effective temperature THBM and friction coefficient ζHBM that quantifies the thermal fluctuations and the diffusivity of the particle. These parameters can exactly be calculated using the framework of fluctuating hydrodynamics and require the knowledge of the complete flow field and the temperature field around the particle. Additionally, it was also observed that configurational and kinetic degrees of freedom admit to different effective temperatures, THB M x and THB M v, respectively, with the former predicted accurately from fluctuating hydrodynamics. A more rigorous calculation by Falasco et al. [Phys. Rev. E 90, 032131-10 (2014)] extends the overdamped description to a generalized Langevin equation where the effective temperature becomes frequency dependent and consequently, for any temperature measurement from a Brownian trajectory requires the knowledge of this frequency dependence. We use this framework to expand on the earlier work and look at the first order correction to the limiting values in the hydrodynamic limit and the kinetic limit. We use the linearized Stokes equation and a constant viscosity approximation to calculate the dissipation function in the fluid. The effective temperature is calculated from the weighted average of the temperature field with the dissipation function. Further, we provide a closed form analytical result for effective temperature in the small as well as high frequency limit. Since hot Brownian motion can be used to probe the local environment in complex systems, we have also calculated the effective diffusivity of the particle in the small frequency limit. To look into the kinetic temperature, the velocity autocorrelation function is computed from the generalized Langevin equation and the Wiener-Khinchine theorem and numerically integrated to evaluate THB M v as a function of the ratio of particle density and fluid density ρP/ρ0. The two limiting cases of ρP/ρ0 → 0 and ρP/ρ0 → ∞ is also discussed.

Plasma Confinement in the UCLA Electric Tokamak.

NASA Astrophysics Data System (ADS)

Taylor, Robert J.

2001-10-01

The main goal of the newly constructed large Electric Tokamak (R = 5 m, a = 1 m, BT < 0.25 T) is to access an omnigeneous, unity beta(S.C. Cowley, P.K. Kaw, R.S. Kelly, R.M. Kulsrud, Phys. fluids B 3 (1991) 2066.) plasma regime. The design goal was to achieve good confinement at low magnetic fields, consistent with the high beta goal. To keep the program cost down, we adopted the use of ICRF as the primary heating source. Consequently, antenna surfaces covering 1/2 of the surface of the tokamak has been prepared for heating and current drive. Very clean hydrogenic plasmas have been achieved with loop voltage below 0.7 volt and densities 3 times above the Murakami limit, n(0) > 8 x 10^12 cm-3 when there is no MHD activity. The electron temperature, derived from the plasma conductivity is > 250 eV with a central electron energy confinement time > 350 msec in ohmic conditions. The sawteeth period is 50 msec. Edge plasma rotation is induced by plasma biasing via electron injection in an analogous manner to that seen in CCT(R.J. Taylor, M.L. Brown, B.D. Fried, H. Grote, J.R. Liberati, G.J. Morales, P. Pribyl, D. Darrow, and M. Ono. Phys. Rev Lett. 63 2365 1989.) and the neoclassical bifurcation is close to that described by Shaing et al(K.C. Shaing and E.C. Crume, Phys. Rev. Lett. 63 2369 (1989).). In the ohmic phase the confinement tends to be MHD limited. The ICRF heating eliminates the MHD disturbances. Under second harmonic heating conditions, we observe an internal confinement peaking characterized by doubling of the core density and a corresponding increase in the central electron temperature. Charge exchange data, Doppler data in visible H-alpha light, and EC radiation all indicate that ICRF heating works much better than expected. The major effort is focused on increasing the power input and controlling the resulting equilibrium. This task appears to be easy since our current pulses are approaching the 3 second mark without RF heating or current drive. Our initial experience with current profile control, needed for high beta plasma equilibrium, will be also discussed.

Classification of Four-Qubit States by Means of a Stochastic Local Operation and the Classical Communication Invariant

NASA Astrophysics Data System (ADS)

Zha, Xin-Wei; Ma, Gang-Long

2011-02-01

It is a recent observation that entanglement classification for qubits is closely related to stochastic local operations and classical communication (SLOCC) invariants. Verstraete et al.[Phys. Rev. A 65 (2002) 052112] showed that for pure states of four qubits there are nine different degenerate SLOCC entanglement classes. Li et al.[Phys. Rev. A 76 (2007) 052311] showed that there are at feast 28 distinct true SLOCC entanglement classes for four qubits by means of the SLOCC invariant and semi-invariant. We give 16 different entanglement classes for four qubits by means of basic SLOCC invariants.

Comment on "Many-body localization in Ising models with random long-range interactions"

NASA Astrophysics Data System (ADS)

Maksymov, Andrii O.; Rahman, Noah; Kapit, Eliot; Burin, Alexander L.

2017-11-01

This Comment is dedicated to the investigation of many-body localization in a quantum Ising model with long-range power-law interactions r-α, relevant for a variety of systems ranging from electrons in Anderson insulators to spin excitations in chains of cold atoms. It has earlier been argued [arXiv:cond-mat/0611387 (2005); Phys. Rev. B 91, 094202 (2015), 10.1103/PhysRevB.91.094202] that this model obeys the dimensional constraint suggesting the delocalization of all finite-temperature states in the thermodynamic limit for α ≤2 d in a d -dimensional system. This expectation conflicts with the recent numerical studies of the specific interacting spin model of Li et al. [Phys. Rev. A 94, 063625 (2016), 10.1103/PhysRevA.94.063625]. To resolve this controversy we reexamine the model of Li et al. [Phys. Rev. A 94, 063625 (2016), 10.1103/PhysRevA.94.063625] and demonstrate that the infinite-temperature states there obey the dimensional constraint. The earlier developed scaling theory for the critical system size required for delocalization is extended to small exponents 0 ≤α ≤d . The disagreements between the two works are explained by the nonstandard selection of investigated states in the ordered phase in the work of Li et al. [Phys. Rev. A 94, 063625 (2016)10.1103/PhysRevA.94.063625].

Electron scattering from excited states of hydrogen: Implications for the ionization threshold law

NASA Astrophysics Data System (ADS)

Temkin, A.; Shertzer, J.

2013-05-01

The elastic scattering wave function for electrons scattered from the Nth excited state of hydrogen is the final state of the matrix element for excitation of that state. This paper deals with the solution of that problem primarily in the context of the Temkin-Poet (TP) model [A. Temkin, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.126.130 126, 130 (1962); R. Poet, J. Phys. BJPAPEH0022-370010.1088/0022-3700/11/17/019 11, 3081 (1978)], wherein only the radial parts of the interaction are included. The relevant potential for the outer electron is dominated by the Hartree potential, VNH(r). In the first part of the paper, VNH(r) is approximated by a potential WN(r), for which the scattering equation can be analytically solved. The results allow formal analytical continuation of N into the continuum, so that the ionization threshold law can be deduced. Because the analytic continuation involves going from N to an imaginary function of the momentum of the inner electron, the threshold law turns out to be an exponentially damped function of the available energy E, in qualitative accord with the result of Macek and Ihra [J. H. Macek and W. Ihra, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.55.2024 55, 2024 (1997)] for the TP model. Thereafter, the scattering equation for the Hartree potential VNH(r) is solved numerically. The numerical aspects of these calculations have proven to be challenging and required several developments for the difficulties to be overcome. The results for VNH(r) show only a simple energy-dependent shift from the approximate potential WN(r), which therefore does not change the analytic continuation and the form of the threshold law. It is concluded that the relevant optical potential must be included in order to compare directly with the analytic result of Macek and Ihra. The paper concludes with discussions of (a) a quantum mechanical interpretation of the result, and (b) the outlook of this approach for the complete problem.

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

Exploring the free energy surface using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

2016-04-01

Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hatakeyama, R.; Hershkowitz, N.; Majeski, R.

A comparison of phenomenological features of plasmas is made with a special emphasis on radio-frequency induced transport, which are maintained when a set of two closely spaced dual half-turn antennas in a central cell of the Phaedrus-B axisymmetric tandem mirror [J. J. Browning {ital et al.}, Phys. Fluids B {bold 1}, 1692 (1989)] is phased to excite electromagnetic fields in the ion cyclotron range of frequencies (ICRF) with m={minus}1 (rotating with ions) and m=+1 (rotating with electrons) azimuthal modes. Positive and negative electric currents are measured to flow axially to the end walls in the cases of m={minus}1 and m=+1more » excitations, respectively. These parallel nonambipolar ion and electron fluxes are observed to be accompanied by azimuthal ion flows in the same directions as the antenna-excitation modes m. The phenomena are argued in terms of radial particle fluxes due to a nonambipolar transport mechanism [Hojo and Hatori, J. Phys. Soc. Jpn. {bold 60}, 2510 (1991); Hatakeyama {ital et al.}, J. Phys. Soc. Jpn. {bold 60}, 2815 (1991), and Phys. Rev. E {bold 52}, 6664 (1995)], which are induced when azimuthally traveling ICRF waves are absorbed in the magnetized plasma column. {copyright} {ital 1997 American Institute of Physics.}« less

Comment on {open_quotes}Correlation between Compact Radio Quasars and Ultrahigh Energy Cosmic Rays{close_quotes}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoffman, C.M.

1999-09-01

A Comment on the Letter by Glennys R. Farrar and Peter L. Biermann, Phys. Rev. Lett. {bold 81}, 3579 (1998). The authors of the Letter offer a Reply. {copyright} {ital 1999} {ital The American Physical Society}

Variational discretization of the nonequilibrium thermodynamics of simple systems

NASA Astrophysics Data System (ADS)

Gay-Balmaz, François; Yoshimura, Hiroaki

2018-04-01

In this paper, we develop variational integrators for the nonequilibrium thermodynamics of simple closed systems. These integrators are obtained by a discretization of the Lagrangian variational formulation of nonequilibrium thermodynamics developed in (Gay-Balmaz and Yoshimura 2017a J. Geom. Phys. part I 111 169–93 Gay-Balmaz and Yoshimura 2017b J. Geom. Phys. part II 111 194–212) and thus extend the variational integrators of Lagrangian mechanics, to include irreversible processes. In the continuous setting, we derive the structure preserving property of the flow of such systems. This property is an extension of the symplectic property of the flow of the Euler–Lagrange equations. In the discrete setting, we show that the discrete flow solution of our numerical scheme verifies a discrete version of this property. We also present the regularity conditions which ensure the existence of the discrete flow. We finally illustrate our discrete variational schemes with the implementation of an example of a simple and closed system.

Singular Behavior of the Leading Lyapunov Exponent of a Product of Random {2 × 2} Matrices

NASA Astrophysics Data System (ADS)

Genovese, Giuseppe; Giacomin, Giambattista; Greenblatt, Rafael Leon

2017-05-01

We consider a certain infinite product of random {2 × 2} matrices appearing in the solution of some 1 and 1 + 1 dimensional disordered models in statistical mechanics, which depends on a parameter ɛ > 0 and on a real random variable with distribution {μ}. For a large class of {μ}, we prove the prediction by Derrida and Hilhorst (J Phys A 16:2641, 1983) that the Lyapunov exponent behaves like {C ɛ^{2 α}} in the limit {ɛ \\searrow 0}, where {α \\in (0,1)} and {C > 0} are determined by {μ}. Derrida and Hilhorst performed a two-scale analysis of the integral equation for the invariant distribution of the Markov chain associated to the matrix product and obtained a probability measure that is expected to be close to the invariant one for small {ɛ}. We introduce suitable norms and exploit contractivity properties to show that such a probability measure is indeed close to the invariant one in a sense that implies a suitable control of the Lyapunov exponent.

Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

NASA Astrophysics Data System (ADS)

Tran, Fabien; Hutter, Jürg

2013-05-01

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344]. An analysis of the results in terms of energy decomposition is also provided.

Cinema, Fermi problems and general education

NASA Astrophysics Data System (ADS)

Efthimiou, C. J.; Llewellyn, R. A.

2007-05-01

During the past few years the authors have developed a new approach to the teaching of physical science, a general education course typically found in the curricula of nearly every college and university. This approach, called Physics in Films (Efthimiou and Llewellyn 2006 Phys. Teach. 44 28-33), uses scenes from popular films to illustrate physical principles and has excited student interest and improved student performance. A similar approach at the senior/high-school level, nicknamed Hollywood Physics, has been developed by Chandler (2006 Phys. Teach. 44 290-2 2002 Phys. Teach. 40 420-4). The two approaches may be considered complementary as they target different student groups. The analyses of many of the scenes in Physics in Films are a direct application of Fermi calculations—estimates and approximations designed to make solutions of complex and seemingly intractable problems understandable to the student non-specialist. The intent of this paper is to provide instructors with examples they can use to develop skill in recognizing Fermi problems and making Fermi calculations in their own courses.

Towards rigorous analysis of the Levitov-Mirlin-Evers recursion

NASA Astrophysics Data System (ADS)

Fyodorov, Y. V.; Kupiainen, A.; Webb, C.

2016-12-01

This paper aims to develop a rigorous asymptotic analysis of an approximate renormalization group recursion for inverse participation ratios P q of critical powerlaw random band matrices. The recursion goes back to the work by Mirlin and Evers (2000 Phys. Rev. B 62 7920) and earlier works by Levitov (1990 Phys. Rev. Lett. 64 547, 1999 Ann. Phys. 8 697-706) and is aimed to describe the ensuing multifractality of the eigenvectors of such matrices. We point out both similarities and dissimilarities between the LME recursion and those appearing in the theory of multiplicative cascades and branching random walks and show that the methods developed in those fields can be adapted to the present case. In particular the LME recursion is shown to exhibit a phase transition, which we expect is a freezing transition, where the role of temperature is played by the exponent q. However, the LME recursion has features that make its rigorous analysis considerably harder and we point out several open problems for further study.

Electron mass stopping power in H2

NASA Astrophysics Data System (ADS)

Fursa, Dmitry V.; Zammit, Mark C.; Threlfall, Robert L.; Savage, Jeremy S.; Bray, Igor

2017-08-01

Calculations of electron mass stopping power (SP) of electrons in H2 have been performed using the convergent close-coupling method for incident electron energies up to 2000 eV. Convergence of the calculated SP has been established by increasing the size of the close-coupling expansion from 9 to 491 states. Good agreement was found with the SP measurements of Munoz et al. [Chem. Phys. Lett. 433, 253 (2007), 10.1016/j.cplett.2006.10.114].

Feasibility study for using an extended three-wave model to simulate plasma-based backward Raman amplification in one spatial dimension

NASA Astrophysics Data System (ADS)

Wang, T.-L.; Michta, D.; Lindberg, R. R.; Charman, A. E.; Martins, S. F.; Wurtele, J. S.

2009-12-01

Results are reported of a one-dimensional simulation study comparing the modeling capability of a recently formulated extended three-wave model [R. R. Lindberg, A. E. Charman, and J. S. Wurtele, Phys. Plasmas 14, 122103 (2007); Phys. Plasmas 15, 055911 (2008)] to that of a particle-in-cell (PIC) code, as well as to a more conventional three-wave model, in the context of the plasma-based backward Raman amplification (PBRA) [G. Shvets, N. J. Fisch, A. Pukhov et al., Phys. Rev. Lett. 81, 4879 (1998); V. M. Malkin, G. Shvets, and N. J. Fisch, Phys. Rev. Lett. 82, 4448 (1999); Phys. Rev. Lett. 84, 1208 (2000)]. The extended three-wave model performs essentially as well as or better than a conventional three-wave description in all temperature regimes tested, and significantly better at the higher temperatures studied, while the computational savings afforded by the extended three-wave model make it a potentially attractive tool that can be used prior to or in conjunction with PIC simulations to model the kinetic effects of PBRA for nonrelativistic laser pulses interacting with underdense thermal plasmas. Very fast but reasonably accurate at moderate plasma temperatures, this model may be used to perform wide-ranging parameter scans or other exploratory analyses quickly and efficiently, in order to guide subsequent simulation via more accurate if intensive PIC techniques or other algorithms approximating the full Vlasov-Maxwell equations.

Lack of a thermodynamic finite-temperature spin-glass phase in the two-dimensional randomly coupled ferromagnet

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Ochoa, Andrew J.; Katzgraber, Helmut G.

2018-05-01

The search for problems where quantum adiabatic optimization might excel over classical optimization techniques has sparked a recent interest in inducing a finite-temperature spin-glass transition in quasiplanar topologies. We have performed large-scale finite-temperature Monte Carlo simulations of a two-dimensional square-lattice bimodal spin glass with next-nearest ferromagnetic interactions claimed to exhibit a finite-temperature spin-glass state for a particular relative strength of the next-nearest to nearest interactions [Phys. Rev. Lett. 76, 4616 (1996), 10.1103/PhysRevLett.76.4616]. Our results show that the system is in a paramagnetic state in the thermodynamic limit, despite zero-temperature simulations [Phys. Rev. B 63, 094423 (2001), 10.1103/PhysRevB.63.094423] suggesting the existence of a finite-temperature spin-glass transition. Therefore, deducing the finite-temperature behavior from zero-temperature simulations can be dangerous when corrections to scaling are large.

Position, spin, and orbital angular momentum of a relativistic electron

NASA Astrophysics Data System (ADS)

Bliokh, Konstantin Y.; Dennis, Mark R.; Nori, Franco

2017-08-01

Motivated by recent interest in relativistic electron vortex states, we revisit the spin and orbital angular momentum properties of Dirac electrons. These are uniquely determined by the choice of the position operator for a relativistic electron. We consider two main approaches discussed in the literature: (i) the projection of operators onto the positive-energy subspace, which removes the Zitterbewegung effects and correctly describes spin-orbit interaction effects, and (ii) the use of Newton-Wigner-Foldy-Wouthuysen operators based on the inverse Foldy-Wouthuysen transformation. We argue that the first approach [previously described in application to Dirac vortex beams in K. Y. Bliokh et al., Phys. Rev. Lett. 107, 174802 (2011), 10.1103/PhysRevLett.107.174802] has a more natural physical interpretation, including spin-orbit interactions and a nonsingular zero-mass limit, than the second one [S. M. Barnett, Phys. Rev. Lett. 118, 114802 (2017), 10.1103/PhysRevLett.118.114802].

Electron spin polarization in realistic trajectories around the magnetic node of two counter-propagating, circularly polarized, ultra-intense lasers

NASA Astrophysics Data System (ADS)

Del Sorbo, D.; Seipt, D.; Thomas, A. G. R.; Ridgers, C. P.

2018-06-01

It has recently been suggested that two counter-propagating, circularly polarized, ultra-intense lasers can induce a strong electron spin polarization at the magnetic node of the electromagnetic field that they setup (Del Sorbo et al 2017 Phys. Rev. A 96 043407). We confirm these results by considering a more sophisticated description that integrates over realistic trajectories. The electron dynamics is weakly affected by the variation of power radiated due to the spin polarization. The degree of spin polarization differs by approximately 5% if considering electrons initially at rest or already in a circular orbit. The instability of trajectories at the magnetic node induces a spin precession associated with the electron migration that establishes an upper temporal limit to the polarization of the electron population of about one laser period.

Transport tensors in perfectly aligned low-density fluids: Self-diffusion and thermal conductivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, G. S.; Kumar, B.

2001-06-01

The modified Taxman equation for the kinetic theory of low-density fluids composed of rigid aspherical molecules possessing internal degrees of freedom is generalized to obtain the transport tensors in a fluid of aligned molecules. The theory takes care of the shape of the particles exactly but the solution has been obtained only for the case of perfectly aligned hard spheroids within the framework of the first Sonine polynomial approximation. The expressions for the thermal-conductivity components have been obtained for the first time whereas the self-diffusion components obtained here turn out to be exactly the same as those derived by Kumarmore » and Masters [Mol. Phys. >81, 491 (1994)] through the solution of the Lorentz-Boltzmann equation. All our expressions yield correct results in the hard-sphere limit.« less

Quantifying non-Markovianity of continuous-variable Gaussian dynamical maps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vasile, Ruggero; Maniscalco, Sabrina; Paris, Matteo G. A.

2011-11-15

We introduce a non-Markovianity measure for continuous-variable open quantum systems based on the idea put forward in H.-P. Breuer et al.[Phys. Rev. Lett. 103, 210401 (2009);], that is, by quantifying the flow of information from the environment back to the open system. Instead of the trace distance we use here the fidelity to assess distinguishability of quantum states. We employ our measure to evaluate non-Markovianity of two paradigmatic Gaussian channels: the purely damping channel and the quantum Brownian motion channel with Ohmic environment. We consider different classes of Gaussian states and look for pairs of states maximizing the backflow ofmore » information. For coherent states we find simple analytical solutions, whereas for squeezed states we provide both exact numerical and approximate analytical solutions in the weak coupling limit.« less

Calculation of fully differential cross sections for the near threshold double ionization of helium atoms

NASA Astrophysics Data System (ADS)

Singh, Prithvi; Purohit, Ghanshyam; Dorn, Alexander; Ren, Xueguang; Patidar, Vinod

2016-01-01

Fully differential cross sectional (FDCS) results are reported for the electron-impact double ionization of helium atoms at 5 and 27 eV excess energy. The present attempt to calculate the FDCS in the second Born approximation and treating the postcollision interaction is helpful to analyze the measurements of Ren et al (2008 Phys. Rev. Lett. 101 093201) and Durr et al (2007 Phys. Rev. Lett. 98 193201). The second-order processes and postcollision interaction have been found to be significant in describing the trends of the FDCS. More theoretical effort is required to describe the collision dynamics of electron-impact double ionization of helium atoms at near threshold.

Unitary n -designs via random quenches in atomic Hubbard and spin models: Application to the measurement of Rényi entropies

NASA Astrophysics Data System (ADS)

Vermersch, B.; Elben, A.; Dalmonte, M.; Cirac, J. I.; Zoller, P.

2018-02-01

We present a general framework for the generation of random unitaries based on random quenches in atomic Hubbard and spin models, forming approximate unitary n -designs, and their application to the measurement of Rényi entropies. We generalize our protocol presented in Elben et al. [Phys. Rev. Lett. 120, 050406 (2018), 10.1103/PhysRevLett.120.050406] to a broad class of atomic and spin-lattice models. We further present an in-depth numerical and analytical study of experimental imperfections, including the effect of decoherence and statistical errors, and discuss connections of our approach with many-body quantum chaos.

A simple low-computation-intensity model for approximating the distribution function of a sum of non-identical lognormals for financial applications

NASA Astrophysics Data System (ADS)

Messica, A.

2016-10-01

The probability distribution function of a weighted sum of non-identical lognormal random variables is required in various fields of science and engineering and specifically in finance for portfolio management as well as exotic options valuation. Unfortunately, it has no known closed form and therefore has to be approximated. Most of the approximations presented to date are complex as well as complicated for implementation. This paper presents a simple, and easy to implement, approximation method via modified moments matching and a polynomial asymptotic series expansion correction for a central limit theorem of a finite sum. The method results in an intuitively-appealing and computation-efficient approximation for a finite sum of lognormals of at least ten summands and naturally improves as the number of summands increases. The accuracy of the method is tested against the results of Monte Carlo simulationsand also compared against the standard central limit theorem andthe commonly practiced Markowitz' portfolio equations.

Imaging Surfaces and Nanostructures

DTIC Science & Technology

2011-02-28

Principles and Perspectives," Phys. Chern. Chern. Phys. 10, 2879 (2008). 8) A. Gahlmann, S. T. Park, and A. H. Zewail , " Ultrashort Electron Pulses ...1~ copy with high spatiotemporal reso- 104 lutions. The time resolution becomes limited only by the laser pulse width and energy width of the...definition, transformations in which atoms move at speeds of the order of I krnls is in the femtosecond domain, and although laser light pulses can

The square lattice Ising model on the rectangle II: finite-size scaling limit

NASA Astrophysics Data System (ADS)

Hucht, Alfred

2017-06-01

Based on the results published recently (Hucht 2017 J. Phys. A: Math. Theor. 50 065201), the universal finite-size contributions to the free energy of the square lattice Ising model on the L× M rectangle, with open boundary conditions in both directions, are calculated exactly in the finite-size scaling limit L, M\\to∞ , T\\to Tc , with fixed temperature scaling variable x\\propto(T/Tc-1)M and fixed aspect ratio ρ\\propto L/M . We derive exponentially fast converging series for the related Casimir potential and Casimir force scaling functions. At the critical point T=Tc we confirm predictions from conformal field theory (Cardy and Peschel 1988 Nucl. Phys. B 300 377, Kleban and Vassileva 1991 J. Phys. A: Math. Gen. 24 3407). The presence of corners and the related corner free energy has dramatic impact on the Casimir scaling functions and leads to a logarithmic divergence of the Casimir potential scaling function at criticality.

A newly-detected reductase from Rauvolfia closes a gap in the biosynthesis of the antiarrhythmic alkaloid ajmaline.

PubMed

Gao, Shujuan; von Schumann, Gerald; Stöckigt, Joachim

2002-10-01

A new enzyme, 1,2-dihydrovomilenine reductase (E.C. 1.3.1), has been detected in Rauvolfia cell suspension cultures. The enzyme specifically converts 2beta( R)-1,2-dihydrovomilenine through an NADPH-dependent reaction into 17-O-acetylnorajmaline, a close biosynthetic precursor of the antiarrhythmic alkaloid ajmaline from Rauvolfia. A five-step purification procedure using SOURCE 30Q chromatography, hydroxyapatite chromatography, 2',5'-ADP Sepharose 4B affinity chromatography and ion exchange chromatography on DEAE Sepharose and Mono Q delivered an approximately 200-fold enriched enzyme in a yield of approximately 6%. SDS-PAGE showed an M r for the enzyme of approximately 48 kDa. Optimum pH and optimum temperature of the reductase were at pH 6.0 and 37 degrees C. The enzyme shows a limited distribution in cell cultures expressing ajmaline biosynthesis, and is obviously highly specific for the ajmaline pathway.

Spatially resolved high resolution x-ray spectroscopy for magnetically confined fusion plasmas (invited)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ince-Cushman, A.; Rice, J. E.; Reinke, M. L.

2008-10-15

The use of high resolution x-ray crystal spectrometers to diagnose fusion plasmas has been limited by the poor spatial localization associated with chord integrated measurements. Taking advantage of a new x-ray imaging spectrometer concept [M. Bitter et al., Rev. Sci. Instrum. 75, 3660 (2004)], and improvements in x-ray detector technology [Ch. Broennimann et al., J. Synchrotron Radiat. 13, 120 (2006)], a spatially resolving high resolution x-ray spectrometer has been built and installed on the Alcator C-Mod tokamak. This instrument utilizes a spherically bent quartz crystal and a set of two dimensional x-ray detectors arranged in the Johann configuration [H. H.more » Johann, Z. Phys. 69, 185 (1931)] to image the entire plasma cross section with a spatial resolution of about 1 cm. The spectrometer was designed to measure line emission from H-like and He-like argon in the wavelength range 3.7 and 4.0 A with a resolving power of approximately 10 000 at frame rates up to 200 Hz. Using spectral tomographic techniques [I. Condrea, Phys. Plasmas 11, 2427 (2004)] the line integrated spectra can be inverted to infer profiles of impurity emissivity, velocity, and temperature. From these quantities it is then possible to calculate impurity density and electron temperature profiles. An overview of the instrument, analysis techniques, and example profiles are presented.« less

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

2018-05-01

In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

Aging and crystallization in a lattice glass model

NASA Astrophysics Data System (ADS)

Seif, Alejandro; Loscar, Ernesto S.; Grigera, Tomás S.

2015-04-01

We have studied the three-dimensional lattice glass of Pica Ciamarra et al. [Phys. Rev. E 67, 057105 (2003), 10.1103/PhysRevE.67.057105], which has been shown to reproduce several features of the structural glass phenomenology, such as the cage effect, exponential increase of relaxation times, and aging. We show, using short-time dynamics, that the metastability limit is above the estimated Kauzmann temperature. We also find that in the region where the metastable liquid exists the aging exponent is lower than 0.5, indicating that equilibrium is reached relatively quickly. We conclude that the usefulness of this model to study the deeply supercooled regime is rather limited.

Acquisition of Inertia by a Moving Crack

NASA Astrophysics Data System (ADS)

Goldman, Tamar; Livne, Ariel; Fineberg, Jay

2010-03-01

We experimentally investigate the dynamics of “simple” tensile cracks. Within an effectively infinite medium, a crack’s dynamics perfectly correspond to inertialess behavior predicted by linear elastic fracture mechanics. Once a crack interacts with waves that it generated at earlier times, this description breaks down. Cracks then acquire inertia and sluggishly accelerate. Crack inertia increases with crack speed v and diverges as v approaches its limiting value. We show that these dynamics are in excellent accord with an equation of motion derived in the limit of an infinite strip [M. Marder, Phys. Rev. Lett. 66, 2484 (1991)PRLTAO0031-900710.1103/PhysRevLett.66.2484].

Electric-field induced phase transitions of dielectric colloids: Impact of multiparticle effects

NASA Astrophysics Data System (ADS)

Wood, Jeffery A.; Docoslis, Aristides

2012-05-01

The thermodynamic framework for predicting the electric-field induced fluid like-solid like phase transition of dielectric colloids developed by Khusid and Acrivos [Phys. Rev. E. 54, 5428 (1996)] is extended to examine the impact of multiscattering/multiparticle effects on the resulting phase diagrams. This was accomplished using effective permittivity models suitable both over the entire composition region for hard spheres (0≤c

Exit probability of the one-dimensional q-voter model: Analytical results and simulations for large networks

NASA Astrophysics Data System (ADS)

Timpanaro, André M.; Prado, Carmen P. C.

2014-05-01

We discuss the exit probability of the one-dimensional q-voter model and present tools to obtain estimates about this probability, both through simulations in large networks (around 107 sites) and analytically in the limit where the network is infinitely large. We argue that the result E(ρ )=ρq/ρq+(1-ρ)q, that was found in three previous works [F. Slanina, K. Sznajd-Weron, and P. Przybyła, Europhys. Lett. 82, 18006 (2008), 10.1209/0295-5075/82/18006; R. Lambiotte and S. Redner, Europhys. Lett. 82, 18007 (2008), 10.1209/0295-5075/82/18007, for the case q =2; and P. Przybyła, K. Sznajd-Weron, and M. Tabiszewski, Phys. Rev. E 84, 031117 (2011), 10.1103/PhysRevE.84.031117, for q >2] using small networks (around 103 sites), is a good approximation, but there are noticeable deviations that appear even for small systems and that do not disappear when the system size is increased (with the notable exception of the case q =2). We also show that, under some simple and intuitive hypotheses, the exit probability must obey the inequality ρq/ρq+(1-ρ)≤E(ρ)≤ρ/ρ +(1-ρ)q in the infinite size limit. We believe this settles in the negative the suggestion made [S. Galam and A. C. R. Martins, Europhys. Lett. 95, 48005 (2001), 10.1209/0295-5075/95/48005] that this result would be a finite size effect, with the exit probability actually being a step function. We also show how the result that the exit probability cannot be a step function can be reconciled with the Galam unified frame, which was also a source of controversy.

GERDA: Results and perspectives

NASA Astrophysics Data System (ADS)

Cattadori, Carla Maria; GERDA Collaboration

2015-08-01

From November 2011 to May 2013, GERDA searched for 0 νββ and 2 νββ of 76Ge, operating bare in a liquid argon bath Ge detectors enriched up to ˜ 87% in 76Ge (enrGe), for a total mass of ˜ 18 kg of enrGe. A total exposure of 21.6 kgṡy, of enrGe was collected, and the existing claim [H. V. Klapdor-Kleingrothaus et al., Phys. Lett. B 586 (2004) 198] of 0 νββ evidence was scrutinized. GERDA didn't observe any peak at Qββ or in its immediate surroundings; the limit of T1/20ν > 2.1 ṡ1025 yr (90 % C.L.) is derived [GERDA collaboration: M. Agostini et al., Phys. Rev. Lett. 111, (2013) 122503]. When combining the GERDA limit with those of past HdM [HdM collaboration: H. V. Klapdor-Kleingrothaus et al., Eur. Phys. J. A12 (2001) 147] and Igex [Igex Collaboration: C. E. Aalseth et al., Phys. Rev. D 65 (2002) 092007] experiments, the lower limit of 3.0 ṡ1025 yr (90 % C.L.) on T1/20ν is achieved. The background index (BI) at Qββ (˜ 2039 keV) is ˜ 2.0 ṡ10-2 cts / (keV ṡkg ṡyr) and ˜ 1.0 ṡ10-2 cts / (keV ṡkg ṡyr), prior and after the pulse shape cuts respectively. Thanks to the low background the 2 νββ dominates the energy spectrum below 1800 keV: the Tν1/2 2 = (1.84-0.10+0.14) ṡ1021y was derived on a first data set corresponding to 5.1 kgṡyr exposure [GERDA collaboration: M. Agostini et al., J. Phys. G 40 (2013), 035110]. The ongoing experimental program, to double the exposed mass by adding new enrGe detectors with improved pulse shape discrimination features, and to implement the liquid argon scintillation light readout is outlined.

Analytical results for a conditional phase shift between single-photon pulses in a nonlocal nonlinear medium

NASA Astrophysics Data System (ADS)

Viswanathan, Balakrishnan; Gea-Banacloche, Julio

2018-03-01

It has been suggested that second-order nonlinearities could be used for quantum logic at the single-photon level. Specifically, successive two-photon processes in principle could accomplish the phase shift (conditioned on the presence of two photons in the low-frequency modes) |011 〉→i |100 〉→-|011 〉 . We have analyzed a recent scheme proposed by Xia et al. [Phys. Rev. Lett. 116, 023601 (2016)], 10.1103/PhysRevLett.116.023601 to induce such a conditional phase shift between two single-photon pulses propagating at different speeds through a nonlinear medium with a nonlocal response. We present here an analytical solution for the most general case, i.e., for an arbitrary response function, initial state, and pulse velocity, which supports their numerical observation that a π phase shift with unit fidelity is possible, in principle, in an appropriate limit. We also discuss why this is possible in this system, despite the theoretical objections to the possibility of conditional phase shifts on single photons that were raised some time ago by Shapiro [Phys. Rev. A 73, 062305 (2006)], 10.1103/PhysRevA.73.062305 and by Gea-Banacloche [Phys. Rev. A 81, 043823 (2010)], 10.1103/PhysRevA.81.043823 one of us.

Fast self contained exponential random deviate algorithm

NASA Astrophysics Data System (ADS)

Fernández, Julio F.

1997-03-01

An algorithm that generates random numbers with an exponential distribution and is about ten times faster than other well known algorithms has been reported before (J. F. Fernández and J. Rivero, Comput. Phys. 10), 83 (1996). That algorithm requires input of uniform random deviates. We now report a new version of it that needs no input and is nearly as fast. The only limitation we predict thus far for the quality of the output is the amount of computer memory available. Performance results under various tests will be reported. The algorithm works in close analogy to the set up that is often used in statistical physics in order to obtain the Gibb's distribution. N numbers, that are are stored in N registers, change with time according to the rules of the algorithm, keeping their sum constant. Further details will be given.

Topological degeneracy of non-Abelian states for dummies

NASA Astrophysics Data System (ADS)

Oshikawa, Masaki; Kim, Yong Baek; Shtengel, Kirill; Nayak, Chetan; Tewari, Sumanta

2007-06-01

We present a physical construction of degenerate groundstates of the Moore-Read Pfaffian states, which exhibits non-Abelian statistics, on general Riemann surface with genus g. The construction is given by a generalization of the recent argument [M.O., T. Senthil, Phys. Rev. Lett. 96 (2006) 060601] which relates fractionalization and topological order. The nontrivial groundstate degeneracy obtained by Read and Green [Phys. Rev. B 61 (2000) 10267] based on differential geometry is reproduced exactly. Some restrictions on the statistics, due to the fractional charge of the quasiparticle are also discussed. Furthermore, the groundstate degeneracy of the p + i p superconductor in two dimensions, which is closely related to the Pfaffian states, is discussed with a similar construction.

Parametric control in coupled fermionic oscillators

NASA Astrophysics Data System (ADS)

Ghosh, Arnab

2014-10-01

A simple model of parametric coupling between two fermionic oscillators is considered. Statistical properties, in particular the mean and variance of quanta for a single mode, are described by means of a time-dependent reduced density operator for the system and the associated P function. The density operator for fermionic fields as introduced by Cahill and Glauber [K. E. Cahill and R. J. Glauber, Phys. Rev. A 59, 1538 (1999), 10.1103/PhysRevA.59.1538] thus can be shown to provide a quantum mechanical description of the fields closely resembling their bosonic counterpart. In doing so, special emphasis is given to population trapping, and quantum control over the states of the system.

Minimizing stellarator turbulent transport by geometric optimization

NASA Astrophysics Data System (ADS)

Mynick, H. E.

2010-11-01

Up to now, a transport optimized stellarator has meant one optimized to minimize neoclassical transport,ootnotetextH.E. Mynick, Phys. Plasmas 13, 058102 (2006). while the task of also mitigating turbulent transport, usually the dominant transport channel in such designs, has not been addressed, due to the complexity of plasma turbulence in stellarators. However, with the advent of gyrokinetic codes valid for 3D geometries such as GENE,ootnotetextF. Jenko, W. Dorland, M. Kotschenreuther, B.N. Rogers, Phys. Plasmas 7, 1904 (2000). and stellarator optimization codes such as STELLOPT,ootnotetextA. Reiman, G. Fu, S. Hirshman, L. Ku, et al, Plasma Phys. Control. Fusion 41 B273 (1999). designing stellarators to also reduce turbulent transport has become a realistic possibility. We have been using GENE to characterize the dependence of turbulent transport on stellarator geometry,ootnotetextH.E Mynick, P.A. Xanthopoulos, A.H. Boozer, Phys.Plasmas 16 110702 (2009). and to identify key geometric quantities which control the transport level. From the information obtained from these GENE studies, we are developing proxy functions which approximate the level of turbulent transport one may expect in a machine of a given geometry, and have extended STELLOPT to use these in its cost function, obtaining stellarator configurations with turbulent transport levels substantially lower than those in the original designs.

Origin of Neutron Stars

NASA Astrophysics Data System (ADS)

Brecher, K.

1999-12-01

The origin of the concept of neutron stars can be traced to two brief, incredibly insightful publications. Work on the earlier paper by Lev Landau (Phys. Z. Sowjetunion, 1, 285, 1932) actually predated the discovery of neutrons. Nonetheless, Landau arrived at the notion of a collapsed star with the density of a nucleus (really a "nucleus star") and demonstrated (at about the same time as, and independent of, Chandrasekhar) that there is an upper mass limit for dense stellar objects of about 1.5 solar masses. Perhaps even more remarkable is the abstract of a talk presented at the December 1933 meeting of the American Physical Society published by Walter Baade and Fritz Zwicky in 1934 (Phys. Rev. 45, 138). It followed the discovery of the neutron by just over a year. Their report, which was about the same length as the present abstract: (1) invented the concept and word supernova; (2) suggested that cosmic rays are produced by supernovae; and (3) in the authors own words, proposed "with all reserve ... the view that supernovae represent the transitions from ordinary stars to neutron stars (italics), which in their final stages consist of extremely closely packed neutrons." The abstract by Baade and Zwicky probably contains the highest density of new, important (and correct) ideas in high energy astrophysics ever published in a single paper. In this talk, we will discuss some of the facts and myths surrounding these two publications.

Computing the sensitivity of drag and lift in flow past a circular cylinder: Time-stepping versus self-consistent analysis

NASA Astrophysics Data System (ADS)

Meliga, Philippe

2017-07-01

We provide in-depth scrutiny of two methods making use of adjoint-based gradients to compute the sensitivity of drag in the two-dimensional, periodic flow past a circular cylinder (Re≲189 ): first, the time-stepping analysis used in Meliga et al. [Phys. Fluids 26, 104101 (2014), 10.1063/1.4896941] that relies on classical Navier-Stokes modeling and determines the sensitivity to any generic control force from time-dependent adjoint equations marched backwards in time; and, second, a self-consistent approach building on the model of Mantič-Lugo et al. [Phys. Rev. Lett. 113, 084501 (2014), 10.1103/PhysRevLett.113.084501] to compute semilinear approximations of the sensitivity to the mean and fluctuating components of the force. Both approaches are applied to open-loop control by a small secondary cylinder and allow identifying the sensitive regions without knowledge of the controlled states. The theoretical predictions obtained by time-stepping analysis reproduce well the results obtained by direct numerical simulation of the two-cylinder system. So do the predictions obtained by self-consistent analysis, which corroborates the relevance of the approach as a guideline for efficient and systematic control design in the attempt to reduce drag, even though the Reynolds number is not close to the instability threshold and the oscillation amplitude is not small. This is because, unlike simpler approaches relying on linear stability analysis to predict the main features of the flow unsteadiness, the semilinear framework encompasses rigorously the effect of the control on the mean flow, as well as on the finite-amplitude fluctuation that feeds back nonlinearly onto the mean flow via the formation of Reynolds stresses. Such results are especially promising as the self-consistent approach determines the sensitivity from time-independent equations that can be solved iteratively, which makes it generally less computationally demanding. We ultimately discuss the extent to which relevant information can be gained from a hybrid modeling computing self-consistent sensitivities from the postprocessing of DNS data. Application to alternative control objectives such as increasing the lift and alleviating the fluctuating drag and lift is also discussed.

Fifty years of Jaynes-Cummings physics

NASA Astrophysics Data System (ADS)

Greentree, Andrew D.; Koch, Jens; Larson, Jonas

2013-11-01

This special issue commemorates the 50th anniversary of the seminal paper published by E T Jaynes and F W Cummings [1], the fundamental model which they introduced and now carries their names, and celebrates the remarkable host of exciting research on Jaynes-Cummings physics throughout the last five decades. The Jaynes-Cummings model has been taking the prominent stance as the 'hydrogen atom of quantum optics' [2]. Generally speaking, it provides a fundamental quantum description of the simplest form of coherent radiation-matter interaction. The Jaynes-Cummings model describes the interaction between a single electromagnetic mode confined to a cavity, and a two-level atom. Energy is exchanged between the field and the atom, which leads directly to coherent population oscillations (Rabi oscillations) and superposition states (dressed states). Being exactly solvable, the Jaynes-Cummings model serves as a most useful toy model, and as such it is a textbook example of the physicists' popular strategy of simplifying a complex problem to its most elementary constituents. Thanks to the simplicity of the Jaynes-Cummings model, this caricature of coherent light-matter interactions has never lost its appeal. The Jaynes-Cummings model is essential when discussing experiments in quantum electrodynamics (indeed the experimental motivation of the Jaynes-Cummings model was evident already in the original paper, dealing as it does with the development of the maser), and it has formed the starting point for much fruitful research ranging from ultra-cold atoms to cavity quantum electrodynamics. In fact, Jaynes-Cummings physics is at the very heart of the beautiful experiments by S Haroche and D Wineland, which recently earned them the 2012 Nobel Prize in physics. Indeed, as with most significant models in physics, the model is invoked in settings that go far beyond its initial framework. For example, recent investigations involving multi-level atoms, multiple atoms [3, 4], multiple electromagnetic modes, arrays of coupled cavities [5-7], and optomechanical systems [8] have further enriched the physics of the Jaynes-Cummings model. From the early interests in masers and the consistent quantum description of radiation and atom-photon interaction, the Jaynes-Cummings model has evolved into a cornerstone of quantum state engineering [9]. The authors of this editorial had not been born when Jaynes and Cummings wrote their remarkable paper. It is, therefore, a special honour for us to be able to draw the reader's attention to the accompanying reminiscence contributed by Frederick Cummings where he gives us a glimpse of the early history of the Jaynes-Cummings model from his perspective [11]. By now, the original 1963 paper by Jaynes and Cummings has gathered numerous citations and, at the time of writing, the number of articles involving Jaynes-Cummings physics is approaching 15 000.1 This special issue does not attempt to review this impressive wealth of research. The interested reader, however, is urged to consult the definitive article by Shore and Knight [10] for a comprehensive review of the first 30 years of Jaynes-Cummings physics. The collection of 26 papers presented in this issue, showcases a snapshot of some of the most recent and continuing research devoted to Jaynes-Cummings physics. We begin our special issue with Professor Cumming's recollections [11]. We then have six papers on quantum information aspects of the Jaynes-Cummings model [12-17]. The next topic includes seven papers on the Dicke and generalized Jaynes-Cummings models [18-24], followed by six papers on circuit QED, which is one of the most important experimental frameworks for Jaynes-Cummings systems [25-30]. Finally, we have six papers on the extension to many cavities, the Jaynes-Cummings-Hubbard model [31-36]. The snapshot of research captured in this special issue illustrates the unifying language provided by the Jaynes-Cummings model, tying together research in a number of subfields in physics. Jaynes-Cummings physics started with the diagonalization of a 2 × 2 matrix, as Frederick Cummings points out. There is no doubt that this elegance of simplicity will continue to guide exciting new research in the decades to come. References [1] Jaynes E T and Cummings F W 1963 Comparison of quantum and semiclassical radiation theories with application to the beam maser Proc. IEEE 51 89 [2] Shore B W and Knight P L 2004 Physics and Probability: Essays in Honor of Edwin T Jaynes (Cambridge: Cambridge University Press) [3] Tavis M and Cummings F W 1968 Exact solution for an N -molecule-radiation-field Hamiltonian Phys. Rev. 170 379-84 [4] Tavis M and Cummings F W 1969 Approximate solutions for an N -molecule-radiation-field Hamiltonian Phys. Rev. 188 692-5 [5] Hartmann M J, Brandão F G S L and Plenio M B 2006 Strongly interacting polaritons in coupled arrays of cavities Nature Phys. 2 849-55 [6] Greentree A D, Tahan C, Cole J H and Hollenberg L C L 2006 Quantum phase transitions of light Nature Phys. 2 856-61 [7] Angelakis D G, Santos M F and Bose S 2007 Photon-blockade-induced Mott transitions and XY spin models in coupled cavity arrays Phys. Rev. A 76 031805(R) [8] Schwab K C and Roukes M L 2005 Putting mechanics into quantum mechanics Phys. Today 58 36-42 [9] Blatt R, Milburn G J and Lvovksy A 2013 The 20th anniversary of quantum state engineering J. Phys. B: At. Mol. Opt. Phys. 46 100201 [10] Shore B and Knight P L 1993 The Jaynes-Cummings model J. Mod. Opt. 40 1195-238 [11] Cummings F W 2013 J. Phys. B: At. Mol. Opt. Phys. 46 220202 [12] Arenz C 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224001 [13] Quesada N 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224002 [14] Everitt M 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224003 [15] Kitajima S 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224004 [16] Groves E 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224005 [17] Bougouffa S 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224006 [18] Braak D 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224007 [19] Emary C 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224008 [20] Miroshnychenko Y 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224009 [21] Dombi A 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224010 [22] Tavis M 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224011 [23] Grimsmo A 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224012 [24] Stenholm S I 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224013 [25] Kockum A F 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224014 [26] Larson J 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224015 [27] Larson J 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224016 [28] Agarwal S 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224017 [29] Deng W-W 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224018 [30] Leppaekangas J 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224019 [31] Schmidt S 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224020 [32] Schiro M 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224021 [33] Susa C 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224022 [34] del Valle E 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224023 [35] Correa B V 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224024 [36] Schetakis N 2013 J. Phys. B: At. Mol. Opt. Phys. 46 224025 1Number estimate based on a Google Scholar search.

Monte Carlo simulations of ionization potential depression in dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stransky, M., E-mail: stransky@fzu.cz

A particle-particle grand canonical Monte Carlo model with Coulomb pair potential interaction was used to simulate modification of ionization potentials by electrostatic microfields. The Barnes-Hut tree algorithm [J. Barnes and P. Hut, Nature 324, 446 (1986)] was used to speed up calculations of electric potential. Atomic levels were approximated to be independent of the microfields as was assumed in the original paper by Ecker and Kröll [Phys. Fluids 6, 62 (1963)]; however, the available levels were limited by the corresponding mean inter-particle distance. The code was tested on hydrogen and dense aluminum plasmas. The amount of depression was up tomore » 50% higher in the Debye-Hückel regime for hydrogen plasmas, in the high density limit, reasonable agreement was found with the Ecker-Kröll model for hydrogen plasmas and with the Stewart-Pyatt model [J. Stewart and K. Pyatt, Jr., Astrophys. J. 144, 1203 (1966)] for aluminum plasmas. Our 3D code is an improvement over the spherically symmetric simplifications of the Ecker-Kröll and Stewart-Pyatt models and is also not limited to high atomic numbers as is the underlying Thomas-Fermi model used in the Stewart-Pyatt model.« less

Systematic study of α decay of nuclei around the Z =82 , N =126 shell closures within the cluster-formation model and proximity potential 1977 formalism

NASA Astrophysics Data System (ADS)

Deng, Jun-Gang; Zhao, Jie-Cheng; Chu, Peng-Cheng; Li, Xiao-Hua

2018-04-01

In the present work, we systematically study the α decay preformation factors Pα within the cluster-formation model and α decay half-lives by the proximity potential 1977 formalism for nuclei around Z =82 ,N =126 closed shells. The calculations show that the realistic Pα is linearly dependent on the product of valance protons (holes) and valance neutrons (holes) NpNn . It is consistent with our previous works [Sun et al., Phys. Rev. C 94, 024338 (2016), 10.1103/PhysRevC.94.024338; Deng et al., Phys. Rev. C 96, 024318 (2017), 10.1103/PhysRevC.96.024318], in which Pα are model dependent and extracted from the ratios of calculated α half-lives to experimental data. Combining with our previous works, we confirm that the valance proton-neutron interaction plays a key role in the α preformation for nuclei around Z =82 ,N =126 shell closures whether the Pα is model dependent or microcosmic. In addition, our calculated α decay half-lives by using the proximity potential 1977 formalism taking Pα evaluated by the cluster-formation model can well reproduce the experimental data and significantly reduce the errors.

Double-hybrid density-functional theory with meta-generalized-gradient approximations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Souvi, Sidi M. O., E-mail: sidi.souvi@irsn.fr; Sharkas, Kamal; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr

2014-02-28

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.

Exact diffusion constant in a lattice-gas wind-tree model on a Bethe lattice

NASA Astrophysics Data System (ADS)

Zhang, Guihua; Percus, J. K.

1992-02-01

Kong and Cohen [Phys. Rev. B 40, 4838 (1989)] obtained the diffusion constant of a lattice-gas wind-tree model in the Boltzmann approximation. The result is consistent with computer simulations for low tree concentration. In this Brief Report we find the exact diffusion constant of the model on a Bethe lattice, which turns out to be identical with the Kong-Cohen and Gunn-Ortuño results. Our interpretation is that the Boltzmann approximation is exact for this type of diffusion on a Bethe lattice in the same sense that the Bethe-Peierls approximation is exact for the Ising model on a Bethe lattice.

Optical-bistability-enabled control of resonant light transmission for an atom-cavity system

NASA Astrophysics Data System (ADS)

Sawant, Rahul; Rangwala, S. A.

2016-02-01

The control of light transmission through a standing-wave Fabry-Pérot cavity containing atoms is theoretically and numerically investigated, when the cavity mode beam and an intersecting control beam are both close to specific atomic resonances. A four-level atomic system is considered and its interaction with the cavity mode is studied by solving for the cavity field and atomic state populations. The conditions for optical bistability of the atom-cavity system are obtained. The response of the intracavity intensity to an intersecting beam on atomic resonance is understood in the presence of stationary atoms (closed system) and nonstatic atoms (open system) in the cavity. The nonstatic system of atoms is modelled by adjusting the atomic state populations to represent the exchange of atoms in the cavity mode, which corresponds to a thermal environment where atoms are moving in and out of the cavity mode volume. The control behavior with three- and two-level atomic systems is also studied, and the rich physics arising out of these systems for closed and open atomic systems is discussed. The solutions to the models are used to interpret the steady-state and transient behavior observed by Sharma et al. [Phys. Rev. A 91, 043824 (2015)], 10.1103/PhysRevA.91.043824.

Asymptotic regimes for the electrical and thermal conductivities in dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faussurier, G., E-mail: gerald.faussurier@cea.fr; Blancard, C.

2015-04-15

We study the asymptotic regimes for the electrical and thermal conductivities in dense plasmas obtained by combining the Chester–Thellung–Kubo–Greenwood approach and the Kramers approximation [Faussurier et al., Phys. Plasmas 21, 092706 (2014)]. Non-degenerate and degenerate situations are considered. The Wiedemann–Franz law is obtained in the degenerate case.

Comment on "Inference with minimal Gibbs free energy in information field theory".

PubMed

Iatsenko, D; Stefanovska, A; McClintock, P V E

2012-03-01

Enßlin and Weig [Phys. Rev. E 82, 051112 (2010)] have introduced a "minimum Gibbs free energy" (MGFE) approach for estimation of the mean signal and signal uncertainty in Bayesian inference problems: it aims to combine the maximum a posteriori (MAP) and maximum entropy (ME) principles. We point out, however, that there are some important questions to be clarified before the new approach can be considered fully justified, and therefore able to be used with confidence. In particular, after obtaining a Gaussian approximation to the posterior in terms of the MGFE at some temperature T, this approximation should always be raised to the power of T to yield a reliable estimate. In addition, we show explicitly that MGFE indeed incorporates the MAP principle, as well as the MDI (minimum discrimination information) approach, but not the well-known ME principle of Jaynes [E.T. Jaynes, Phys. Rev. 106, 620 (1957)]. We also illuminate some related issues and resolve apparent discrepancies. Finally, we investigate the performance of MGFE estimation for different values of T, and we discuss the advantages and shortcomings of the approach.

Plasma versus Drude Modeling of the Casimir Force: Beyond the Proximity Force Approximation

NASA Astrophysics Data System (ADS)

Hartmann, Michael; Ingold, Gert-Ludwig; Neto, Paulo A. Maia

2017-07-01

We calculate the Casimir force and its gradient between a spherical and a planar gold surface. Significant numerical improvements allow us to extend the range of accessible parameters into the experimental regime. We compare our numerically exact results with those obtained within the proximity force approximation (PFA) employed in the analysis of all Casimir force experiments reported in the literature so far. Special attention is paid to the difference between the Drude model and the dissipationless plasma model at zero frequency. It is found that the correction to PFA is too small to explain the discrepancy between the experimental data and the PFA result based on the Drude model. However, it turns out that for the plasma model, the corrections to PFA lie well outside the experimental bound obtained by probing the variation of the force gradient with the sphere radius [D. E. Krause et al., Phys. Rev. Lett. 98, 050403 (2007), 10.1103/PhysRevLett.98.050403]. The corresponding corrections based on the Drude model are significantly smaller but still in violation of the experimental bound for small distances between plane and sphere.

Polarization effects in low-energy electron-CH4 elastic collisions in an exact exchange treatment

NASA Astrophysics Data System (ADS)

Jain, Ashok; Weatherford, C. A.; Thompson, D. G.; McNaughten, P.

1989-12-01

We have investigated the polarization effects in very-low-energy (below 1 eV) electron- CH4 collisions in an exact-exchange treatment. The two models of the parameter-free polarization potential are employed; one, the VpolJT potential, introduced by Jain and Thompson [J. Phys. B 15, L631 (1982)], is based on an approximate polarized-orbital method, and two, the correlation-polarization potential VpolCP, first proposed by O'Connel and Lane [Phys. Rev. A 27, 1893 (1983)], is given as a simple analytic form in terms of the charge density of the target. In this rather very low-energy region, the polarization effects play a decisive role, particularly in creating structure in the differential cross section (DCS) and producing the Ramsauer-Townsend minimum in the total cross section. Our DCS at 0.2, 0.4, and 0.6 eV are compared with recent measurements. We found that a local parameter-free approximation for the polarization potential is quite successful if it is determined under the polarized-orbital-type technique rather than based on the correlation-polarization approach.

Momentum distribution of the uniform electron gas: Improved parametrization and exact limits of the cumulant expansion

NASA Astrophysics Data System (ADS)

Gori-Giorgi, Paola; Ziesche, Paul

2002-12-01

The momentum distribution of the unpolarized uniform electron gas in its Fermi-liquid regime, n(k,rs), with the momenta k measured in units of the Fermi wave number kF and with the density parameter rs, is constructed with the help of the convex Kulik function G(x). It is assumed that n(0,rs),n(1±,rs), the on-top pair density g(0,rs), and the kinetic energy t(rs) are known (respectively, from accurate calculations for rs=1,…,5, from the solution of the Overhauser model, and from quantum Monte Carlo calculations via the virial theorem). Information from the high- and the low-density limit, corresponding to the random-phase approximation and to the Wigner crystal limit, is used. The result is an accurate parametrization of n(k,rs), which fulfills most of the known exact constraints. It is in agreement with the effective-potential calculations of Takada and Yasuhara [Phys. Rev. B 44, 7879 (1991)], is compatible with quantum Monte Carlo data, and is valid in the density range rs≲12. The corresponding cumulant expansions of the pair density and of the static structure factor are discussed, and some exact limits are derived.

Galactic Shapiro delay to the Crab pulsar and limit on weak equivalence principle violation

NASA Astrophysics Data System (ADS)

Desai, Shantanu; Kahya, Emre

2018-02-01

We calculate the total galactic Shapiro delay to the Crab pulsar by including the contributions from the dark matter as well as baryonic matter along the line of sight. The total delay due to dark matter potential is about 3.4 days. For baryonic matter, we included the contributions from both the bulge and the disk, which are approximately 0.12 and 0.32 days respectively. The total delay from all the matter distribution is therefore 3.84 days. We also calculate the limit on violations of Weak equivalence principle by using observations of "nano-shot" giant pulses from the Crab pulsar with time-delay <0.4 ns, as well as using time differences between radio and optical photons observed from this pulsar. Using the former, we obtain a limit on violation of Weak equivalence principle in terms of the PPN parameter Δ γ < 2.41× 10^{-15}. From the time-difference between simultaneous optical and radio observations, we get Δ γ < 1.54× 10^{-9}. We also point out differences in our calculation of Shapiro delay and that from two recent papers (Yang and Zhang, Phys Rev D 94(10):101501, 2016; Zhang and Gong, Astrophys J 837:134, 2017), which used the same observations to obtain a corresponding limit on Δ γ.

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

NASA Astrophysics Data System (ADS)

Riplinger, Christoph; Pinski, Peter; Becker, Ute; Valeev, Edward F.; Neese, Frank

2016-01-01

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate previous implementation.

Fermions tunneling from a general static Riemann black hole

NASA Astrophysics Data System (ADS)

Chen, Ge-Rui; Huang, Yong-Chang

2015-05-01

In this paper we investigate the tunneling of fermions from a general static Riemann black hole by following Kerner and Mann (Class Quantum Gravit 25:095014, 2008a; Phys Lett B 665:277-283, 2008b) methods. By applying the WKB approximation and the Hamilton-Jacobi ansatz to the Dirac equation, we obtain the standard Hawking temperature. Furthermore, Kerner and Mann (Class Quantum Gravit 25:095014, 2008a; Phys Lett B 665:277-283, 2008b) only calculated the tunneling spectrum of the Dirac particles with spin-up, and we extend the methods to investigate the tunneling of Dirac particles with arbitrary spin directions and also obtain the expected Hawking temperature. Our result provides further evidence for the universality of black hole radiation.

Diabat Interpolation for Polymorph Free-Energy Differences.

PubMed

Kamat, Kartik; Peters, Baron

2017-02-02

Existing methods to compute free-energy differences between polymorphs use harmonic approximations, advanced non-Boltzmann bias sampling techniques, and/or multistage free-energy perturbations. This work demonstrates how Bennett's diabat interpolation method ( J. Comput. Phys. 1976, 22, 245 ) can be combined with energy gaps from lattice-switch Monte Carlo techniques ( Phys. Rev. E 2000, 61, 906 ) to swiftly estimate polymorph free-energy differences. The new method requires only two unbiased molecular dynamics simulations, one for each polymorph. To illustrate the new method, we compute the free-energy difference between face-centered cubic and body-centered cubic polymorphs for a Gaussian core solid. We discuss the justification for parabolic models of the free-energy diabats and similarities to methods that have been used in studies of electron transfer.

Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics

NASA Astrophysics Data System (ADS)

Mazziotti, David A.

2011-02-01

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefinite programming (SDP). Here we develop a SDP method for computing strongly correlated 2-RDMs that is 10-20 times faster than previous methods [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)PRLTAO0031-900710.1103/PhysRevLett.93.213001]. We illustrate with (i) the dissociation of N2 and (ii) the metal-to-insulator transition of H50. For H50 the SDP problem has 9.4×106 variables. This advance also expands the feasibility of large-scale applications in quantum information, control, statistics, and economics.

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hahn, T., E-mail: torsten.hahn@physik.tu-freiberg.de; Liebing, S.; Kortus, J.

2015-12-14

The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues. Further, we show that the Fermi orbitalmore » positions in structurally similar molecules appear to be transferable.« less

Comment on "Chiral gauge field and axial anomaly in a Weyl semimetal"

NASA Astrophysics Data System (ADS)

Zhang, Kai; Zhang, Erhu; Zhang, Shengli

2017-12-01

In Liu et al. [Phys. Rev. B 87, 235306 (2013), 10.1103/PhysRevB.87.235306], the authors obtain that the cross coupling between vector gauge field and chiral gauge field can lead to the anomaly of vector current. We demonstrate that this anomaly is not a physical effect. On one hand, it can be regulated out by the proper regulation. On the other hand, it leads to unjustifiable results, the breaking of the vector gauge symmetry and the ambiguous boundary current. Moreover, the effects associated with anomaly of vector current are understood by random phase approximation (RPA) in the paper we comment on. We point out that the RPA cannot describe the effects resulting from the quantum anomaly.

PREFACE: Classical density functional theory methods in soft and hard matter Classical density functional theory methods in soft and hard matter

NASA Astrophysics Data System (ADS)

Haataja, Mikko; Gránásy, László; Löwen, Hartmut

2010-08-01

Herein we provide a brief summary of the background, events and results/outcome of the CECAM workshop 'Classical density functional theory methods in soft and hard matter held in Lausanne between October 21 and October 23 2009, which brought together two largely separately working communities, both of whom employ classical density functional techniques: the soft-matter community and the theoretical materials science community with interests in phase transformations and evolving microstructures in engineering materials. After outlining the motivation for the workshop, we first provide a brief overview of the articles submitted by the invited speakers for this special issue of Journal of Physics: Condensed Matter, followed by a collection of outstanding problems identified and discussed during the workshop. 1. Introduction Classical density functional theory (DFT) is a theoretical framework, which has been extensively employed in the past to study inhomogeneous complex fluids (CF) [1-4] and freezing transitions for simple fluids, amongst other things. Furthermore, classical DFT has been extended to include dynamics of the density field, thereby opening a new avenue to study phase transformation kinetics in colloidal systems via dynamical DFT (DDFT) [5]. While DDFT is highly accurate, the computations are numerically rather demanding, and cannot easily access the mesoscopic temporal and spatial scales where diffusional instabilities lead to complex solidification morphologies. Adaptation of more efficient numerical methods would extend the domain of DDFT towards this regime of particular interest to materials scientists. In recent years, DFT has re-emerged in the form of the so-called 'phase-field crystal' (PFC) method for solid-state systems [6, 7], and it has been successfully employed to study a broad variety of interesting materials phenomena in both atomic and colloidal systems, including elastic and plastic deformations, grain growth, thin film growth, solid-liquid interface properties, glassy dynamics, nucleation and growth, and diffusive phase transformations at the nano- and mesoscales [8-16]. The appealing feature of DDFT (as applied to solid-state systems) is that it automatically incorporates diffusive dynamics with atomic scale spatial resolution, and it naturally incorporates multiple components, elastic strains, dislocations, free surfaces, and multiple crystalline orientations; all of these features are critical in modeling the behavior of solid-state systems. Similarities between the problems of interest to the two communities and the complementary nature of the methods they apply suggest that a direct interaction between them should be highly beneficial for both parties. Here we summarize some of the discussions during a three-day CECAM workshop in Lausanne (21-23 October 2009) which was organized in order to bring together researchers from the complex fluids and materials science communities and to foster the exchange of ideas between these two communities. During the course of the workshop, several open problems relevant to both fields (DFT and PFC) were identified, including developing better microscopically-informed density functionals, incorporating stochastic fluctuations, and accounting for hydrodynamic interactions. The goal of this special issue is to highlight recent progress in DFT and PFC approaches, and discuss key outstanding problems for future work. The rest of this introductory paper is organized as follows. In section 2, we give a brief overview of the current research topics addressed in this special issue. Then, in section 3, we present a collection of outstanding problems, which have been identified as important for further developments of the two fields and intensely debated at the CECAM workshop. Finally, we close the paper with a few concluding remarks. 2. Research topics addressed in this special issue This special issue consists of research papers that cover a broad range of interesting subjects, about a half of which are related to the theoretical materials science community and the other half came from the soft-matter community. We begin by discussing papers related to PFC. Diverse subjects related to the phase-field crystal model include exciting topics such as predicting/controlling the equilibrium phase behavior [19, 18, 17] and kinetics of epitaxial island formation on nano-membranes [20]. Moreover, phase-field crystal modeling has proved to be very successful in simulating homogeneous and heterogeneous crystal nucleation and growth, and several aspects of these phenomena are discussed in this issue [18, 21]. Finally, it is shown how to incorporate additional orientational degrees of freedom within the PFC approach to model liquid crystals [22]. On the DFT side, the other papers in this special issue deal with problems associated with advanced DFT techniques and applications. The existence of a structural instability in sub-critical crystalline fluctuations in a supercooled liquid within a square-gradient theory is discussed in [23]. Fundamental measure theory for hard-body systems is improved by discussing a correction term in detail, as discussed in [24]. A mean-field-like density functional for charges is applied to the effective interaction between charged colloids obtained within a cell model [25]. The remaining articles provide fundamental insight into how to supplement DDFT-type methods with hydrodynamics [26, 27], highlight the role of the projection operator technique in deriving dynamical density functional theories [28], and demonstrate how perturbation methods can be employed to compute the properties of solid-liquid interfaces [29]. This particular collection of papers demonstrates rather convincingly the significant potential that classical density functional techniques possess in modeling complex systems built of either soft or hard matter (or combinations thereof). While the PFC approach offers a simple and appealing means to simulate evolving microstructures in spatially extended system with atomic scale spatial resolution over diffusive time scales, DFT provides both its theoretical underpinning and (hopefully) the means to construct microscopically more quantitative density functionals for use in engineering materials. Outstanding issues within the PFC and DFT approaches, discussed next, will provide further opportunities for interactions between the PFC and DFT communities. 3. Important open issues and exciting avenues for further research In the following we summarize some of the exciting topics for future research, which were discussed during the CECAM workshop. They concern both fundamental problems and applications, all within the framework of DFT and PFC. Addressing these issues will provide a framework for future work in these two overlapping fields. (a) How to construct a reliable density functional (DF) for soft repulsions? Most of the recent developments in classical density functional theory were focussed on hard-sphere-like interactions in the framework of fundamental-measure-theory (FMT) [30-33]. While this approach can be extended to additive and nonadditive mixtures [34, 35] and to non-spherical hard objects [36, 37], it is much more difficult to include soft-core interactions, such as inverse-power-law pair-potentials. There have been attempts to include those, mainly using the Ramakrishnan-Yussouff [38] or the weighted-density [39-41] approximation, or other modifications (see e.g., [42, 43]), but the accuracy of these functionals are inferior to that of FMT for hard spheres. Clearly the FMT of Rosenfeld needs an extension for the hard-core Coulomb system. A complementary approach is to start from a density functional for hard orientable objects [36] and to integrate out the orientational degrees of freedom. This would lead to a softened effective repulsion between spherical objects. We mention finally that in the extreme limit of ultrasoft pair potentials, which are penetrable, the mean-field approximation provides a reliable functional [44]. (b) How to construct a reliable DF beyond perturbation theory? This is the key to developing accurate, predictive functionals for use in materials science problems. Typically an attractive tail in the interparticle interaction is treated within thermodynamic hard-sphere perturbation theory [45, 46], in most cases at the mean-field level. As this perturbative approach is only justified for weak attraction strengths, there is a great need to go beyond this perturbation theory. A general non-perturbative route, which could be helpful here, is to consider a functional for a mixture and reducing it to an effective one-component system. Following this idea, for example effective depletion attractions can be modeled for a one-component system by starting from the binary Asakura-Oosawa functional [34, 35]. This idea still needs to be exploited in a more general sense, i.e. for more general cross-interactions in the mixture. It could also be combined with the idea of using non-spherical hard objects and integrating out the orientational degrees of freedom. (c) How to apply the fundamental measure theory to the full phase diagram of lyotropic liquid crystals? There are already density-functional investigations of liquid-crystal phases of hard spherocylinders [47, 48], but the novel fundamental-measure-theory which was recently proposed for non-spherical objects[36] has never been applied to this problem. In fact, this new functional now needs numerical evaluation for liquid-crystal phases different from isotropic and nematic ones, such as smectic, columnar, plastic crystalline and full orientational ordered crystalline phases [49, 50]. This is mainly a pure numerical resolution problem since the density fields are sharply peaked in the solid phases and need enough grid points, which is at the moment a rather formidable challenge in three spatial dimensions. However, if only orientational degrees of freedoms are considered, the computational effort is greatly reduced; see, e.g., [36, 51, 52]. (d) The role of fluctuations in DDFT and PFC. There is a continuing debate about the role of noise in the dynamical density functional theory (see e.g. [53]) and correspondingly also in the phase-field crystal models. Derivations of DDFT from the Smoluchowski level [54] and also within the projection operator technique [5] quite naturally lead to a deterministic equation without any noise. Clearly this is an approximation, which becomes problematic in the vicinity of a critical point or in the case of nucleation problems, where the system has to leave a metastable minimum of the free energy; in the former case, fluctuations are required in order to capture the correct critical behavior (i.e., critical exponents), while in the latter case, fluctuations are needed to establish an escape route of the system from a metastable phase. Other approaches add noise on a more phenomenological level. However, the actual strength of the noise, though fundamentally correlated with the thermal energy, is not known exactly and is treated in most applications as a phenomenological fit parameter; see, e.g., [55, 56]. This problem is a very fundamental one, and, of course, shared by the DDFT and PFC approaches. In more general terms, the addition of noise to the equation of motion in continuum models is not without conceptual difficulties (see [57]), even if noise is properly discretized in the course of the numerical integration. With the noise added, the equilibrium physical properties of the system change. Furthermore, transformation kinetics generally depend on the spatial and temporal steps, and in the limit of infinitely small steps an ultraviolet 'catastrophe' (divergence of the free energy) may occur. Evidently, an 'ultraviolet cut-off', i.e. filtering out the highest frequencies, is required to regularize the unphysical singularity. In the PFC case, a straightforward choice for the cut-off length is the interparticle distance, which is expected to remove the unphysical, small wavelength fluctuations [58, 16, 59, 18]. Perhaps a more elegant way to handle this problem is via renormalizing the model parameters so that with noise one recovers the 'bare' physical properties (see the application of this approach for the Swift-Hohenberg model in [60]). However, further systematic investigations are needed in order to settle this issue. (e) The need to clarify the role of the adiabatic approximation. While DDFT can be derived from more microscopic equations, such as the Smoluchowski equation [54] or the Langevin equations [61] for the individual particles, a major approximation is invoked in the derivation, namely the so-called 'adiabatic approximation'. This approximation assumes that all other observables relax much faster than the one-particle density field [5]. Therefore, the nonequilibrium correlations are replaced by equilibrium ones corresponding to an inhomogeneous reference one-particle density [54]. This enables one to formulate the theory in terms of the time-dependent one-particle density field alone. What is still needed here is a more general theory which provides the next-leading order beyond the adiabatic approximation. This improved theory would not only provide more fundamental insight into the DDFT itself; it would also pave the way to many applications where the simpleDDFT fails. (f) How to apply and exploit DDFT for active matter? The collective behavior of self-propelled particles with internal driving motors is a topic of active research [62, 62]. Given that the particle dynamics can be described in terms of driven Brownian motion, a dynamical density functional theory can be derived in a straightforward manner. In a first application, DDFT was employed to describe aggregation phenomena near system boundaries for driven rod-like colloidal particles [64]. The potential of DDFT for 'active' particles should be exploited more in the future, as it provides a microscopic approach to investigate nonequilibrium effects, such as swarming and jamming. (g) How to construct a PFC model for inhomogeneous liquid crystals? The traditional PFC model [6, 7] describes a two-dimensional one-component solid phase by a single inhomogeneous sinusoidal density field. The PFC approach has been generalized to mixtures by including more than a single density field [11] and to anisotropic particles with a fixed orientation [65]. However, it has never been applied to liquid crystals which are made by particles with intrinsic orientational degrees of freedom. Based on discussion during the CECAM workshop, a link towards the PFC model has been elaborated and the corresponding PFC model for liquid crystals was derived, see article [22] in this special issue. The extended PFC model contains both the translational density and the local orientational degree of ordering as well as a local director field. The model exhibits stable isotropic, nematic, smectic A, columnar, plastic crystalline and orientationally ordered crystalline phases and bears therefore much richer phases than the original PFC. A large-scale numerical exploration of this PFC model still needs to be performed. The derivation exploits the connection between DDFT and PFC, which was highlighted in [66] for spherical particles, and is based on recent generalizations of DDFT to rod-like Brownian particles [67, 64]. (h) How to incorporate hydrodynamic interactions between particles in dense driven systems of colloids? In dense colloidal dispersions, hydrodynamic interactions between the particles play a major role in their collective behavior. While these interactions affect neither structural correlations nor the equilibrium phase behavior, they have a profound effect on the dynamics both in equilibrium and non-equilibrium [68]. Recently, DDFT was extended to include hydrodynamic interactions on the pairwise level of the mobility tensors [69]. This kind of DDFT needs more applications as well as a fundamental development towards higher-order mobility tensors beyond the pairwise level or to a description, which includes lubrication forces between colloidal particles at small interparticle separations. (i) How to systematically construct effective, low-frequency representations from DFT/DDFT? Given an accurate and predictive density functional, which incorporates interaction potentials between the constituent species in a multi-component system, building an effective description would be highly desirable as it would provide an alternative to purely atomistic approaches (e.g., molecular dynamics simulations) and enable the simulation of quantitative, microscopically-informed, continuum systems across diffusive time scales. The first challenge, of course, is the development of such functionals, as already discussed in item (b) above. Once this challenge has been overcome, the next step would be to project out the dynamics of the relevant degrees of freedom from the full DDFT description. Physically, one would expect that the shape of a single peak in the density would relax much faster than, say, the distance between peak centers. Therefore, it should be possible to `slave' the high-frequency modes associated with the peak shapes to the more slowly evolving modes with low spatial frequencies. (j) How to build numerically efficient, quantitative PFC models for a broad spectrum of metallic materials? Viewed as an extension of the traditional phase-field method (see, e.g., [70-74]. for comprehensive reviews), PFC incorporates microscopic physics (crystal symmetry, grain orientation, topological defects) in a phenomenological manner. A practical issue in numerically integrating the dynamic PFC equation is that the grid spacing is constrained to be a fraction of the lattice spacing (typically Δ x ~ a/8), making large-scale simulations challenging in three spatial dimensions. It is thus highly desirable to develop a methodology that would allow one to tune important materials parameters such as crystal symmetry, lattice spacing, elastic constants, surface energies and stresses, dislocation core energy, and dislocation mobility, without sacrificing numerical efficiency. The issue of constructing PFC free energies, which give rise to a given crystal symmetry, has been addressed very recently; see, e.g., [17-19]. Going beyond the question of crystal symmetry, an appealing possibility is to further develop the so-called amplitude equation approach [75-77]., in which the density field is essentially expressed in terms of slowly-varying envelope functions (i.e., amplitudes), modulated by the fundamental spatial periodicity of the density. In fact, it has been demonstrated recently that such an approach provides a truly multi-scale approach to studying phase transformations in solid-liquid systems [78]. The goal is to construct amplitude equations, which accurately incorporate, e.g., surface tension anisotropies for simulations of solid-solid, solid-liquid, and solid-vapor systems. Alternatively, one can work directly with the PFC density field and introduce additional model parameters which can be fitted so that a required set of physical properties is recovered, such as the properties of the solid-liquid interface in pure iron [79]. (k) How to simulate electronic materials with PFC? Ferroelectrics comprise an interesting class of materials, which undergo a structural phase transformation (typically cubic-to-tetragonal) below a Curie temperature and acquire a non-zero electric polarization. It has been suggested that the manipulation of these polarization domains by means of an external field can be exploited in novel non-volatile memory devices [80, 81]. The PFC approach would present an appealing means to study ferroelectrics exhibiting one or more (ferroic) order parameters, provided that the crystal lattice can be coupled to the local order parameter(s) in a physically-based manner. 4. Concluding remarks The workshop 'Classical density functional theory methods in soft and hard matter' has established the first contact between the soft-matter community working with advanced classical density functional techniques and a theoretical materials science community working with engineering materials and armed with a simple but numerically very efficient dynamical density functional technique, the phase-field crystal method. A large number of common problems have been identified, which represent challenges for both communities during the coming years. This has been borne out by the lively discussions and some of the provocative talks. The organizers think that the workshop proved to be a truly successful event, matching to the high standards of the CECAM workshops, and hope that the workshop will indeed catalyze a long-term interaction between the two communities. As a final note, we would like to emphasize that progress in the areas highlighted in this special issue will positively impact both fields, and we expect that these issues will provide the natural link for collaborations and intellectual exchanges between these traditionally separate-yet-allied fields. In particular, such activities would lead to significant improvements in the applicability and versatility of classical DFT methods in both soft and hard matter systems, for the common benefit of physicists, chemists, and materials scientists. References [1] Evans R 1979 Adv. 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A novel semi-quantum secret sharing scheme based on Bell states

NASA Astrophysics Data System (ADS)

Yin, Aihan; Wang, Zefan; Fu, Fangbo

2017-05-01

A semi-quantum secret sharing (SQSS) scheme based on Bell states is proposed in this paper. The sender who can perform any relevant quantum operations uses Bell states to share the secret keys with her participants that are limited to perform classical operations on the transmitted qubits. It is found that our scheme is easy to generalize from three parties to multiparty and more efficient than the previous schemes [Q. Li, W. H. Chan and D. Y. Long, Phys. Rev. A 82 (2010) 022303; L. Z. Li, D. W. Qiu and P. Mateus, J. Phys. A: Math. Theor. 26 (2013) 045304; C. Xie, L. Z. Li and D. W. Qiu, Int. J. Theor. Phys. 54 (2015) 3819].

Exact relations for energy transfer in self-gravitating isothermal turbulence

NASA Astrophysics Data System (ADS)

Banerjee, Supratik; Kritsuk, Alexei G.

2017-11-01

Self-gravitating isothermal supersonic turbulence is analyzed in the asymptotic limit of large Reynolds numbers. Based on the inviscid invariance of total energy, an exact relation is derived for homogeneous (not necessarily isotropic) turbulence. A modified definition for the two-point energy correlation functions is used to comply with the requirement of detailed energy equipartition in the acoustic limit. In contrast to the previous relations (S. Galtier and S. Banerjee, Phys. Rev. Lett. 107, 134501 (2011), 10.1103/PhysRevLett.107.134501; S. Banerjee and S. Galtier, Phys. Rev. E 87, 013019 (2013), 10.1103/PhysRevE.87.013019), the current exact relation shows that the pressure dilatation terms play practically no role in the energy cascade. Both the flux and source terms are written in terms of two-point differences. Sources enter the relation in a form of mixed second-order structure functions. Unlike the kinetic and thermodynamic potential energies, the gravitational contribution is absent from the flux term. An estimate shows that, for the isotropic case, the correlation between density and gravitational acceleration may play an important role in modifying the energy transfer in self-gravitating turbulence. The exact relation is also written in an alternative form in terms of two-point correlation functions, which is then used to describe scale-by-scale energy budget in spectral space.

BAKABLE ULTRA-HIGH VACUUM VALVE

DOEpatents

Mark, J.T.; Gantz, I.H.

1962-07-10

S>This patent relates to a valve useful in applications involving successively closing and opening a communication between a chamber evacuated to an ultra-high vacuum condition of the order of 10/sup -10/ millimeters of mercury and another chamber or the ambient. The valve is capable of withstanding extended baking at 450 deg C and repeated opening and closing without repiacement of the valve seat (approximately 200 cycle limit). The seal is formed by mutual interdiffusion weld, coerced by a pneumatic actuator. (AEC)

Droplet Growth Kinetics in Various Environments

NASA Astrophysics Data System (ADS)

Raatikainen, T. E.; Lathem, T. L.; Moore, R.; Lin, J. J.; Cerully, K. M.; Padro, L.; Lance, S.; Cozic, J.; Anderson, B. E.; Nenes, A.

2012-12-01

The largest uncertainties in the effects of atmospherics aerosols on the global radiation budget are related to their indirect effects on cloud properties (IPCC, the Fourth Assessment Report of the Intergovernmental Panel on Climate Change, 2007). Cloud formation is a kinetic process where the resulting cloud properties depend on aerosol properties and meteorological parameters such as updraft velocity (e.g. McFiggans et al., Atmos. Chem. Phys., 6, 2593-2649, 2006). Droplet growth rates are limited by the water vapor diffusion, but additional kinetic limitations, e.g., due to organic surface films, slow solute dissociation or highly viscous or glassy aerosol states have been hypothesized. Significant additional kinetic limitations can lead to increased cloud droplet number concentration, thus the effect is similar to those of increased aerosol number concentration or changes in vertical velocity (e.g. Nenes et al., Geophys. Res. Lett., 29, 1848, 2002). There are a few studies where slow droplet growth has been observed (e.g. Ruehl et al., Geophys. Res. Lett., 36, L15814, 2009), however, little is currently known about their global occurrence and magnitude. Cloud micro-physics models often describe kinetic limitations by an effective water vapor uptake coefficient or similar parameter. Typically, determining aerosol water vapor uptake coefficients requires experimental observations of droplet growth which are interpreted by a numerical droplet growth model where the uptake coefficient is an adjustable parameter (e.g. Kolb et al., Atmos. Chem. Phys., 10, 10561-10605, 2010). Such methods have not been practical for high time-resolution or long term field measurements, until a model was recently developed for analyzing Droplet Measurement Technologies (DMT) cloud condensation nuclei (CCN) counter data (Raatikainen et al., Atmos. Chem. Phys., 12, 4227-4243, 2012). Model verification experiments showed that the calibration aerosol droplet size can be predicted accurately for various instrument settings and also in the case of high CCN concentrations when water vapor depletion decreases supersaturation and droplet size (Lathem and Nenes, Aerosol Sci. Tech., 45, 604-615, 2011). The model also accounts for aerosol hygroscopicity and size distribution variations, which can have significant effects on the droplet size. We have examined cloud droplet activation and growth kinetics by analyzing several DMT CCN counter data sets collected from various environments including boreal forests, arctic areas, fresh and aged biomass burning plumes, and polluted and biogenically influenced urban areas (Raatikainen et al., In preparation, 2012). Model simulations show that the variations in observed droplet size are caused by water vapor depletion effects, changes in dry particle size distributions and hygroscopicity, and changes in instrument supersaturation profiles. This means that fast droplet growth kinetics with water uptake coefficient close to 0.2 is prevalent at least for the studied environments.

Non-Abelian fermionization and fractional quantum Hall transitions

NASA Astrophysics Data System (ADS)

Hui, Aaron; Mulligan, Michael; Kim, Eun-Ah

2018-02-01

There has been a recent surge of interest in dualities relating theories of Chern-Simons gauge fields coupled to either bosons or fermions within the condensed matter community, particularly in the context of topological insulators and the half-filled Landau level. Here, we study the application of one such duality to the long-standing problem of quantum Hall interplateaux transitions. The key motivating experimental observations are the anomalously large value of the correlation length exponent ν ≈2.3 and that ν is observed to be superuniversal, i.e., the same in the vicinity of distinct critical points [Sondhi et al., Rev. Mod. Phys. 69, 315 (1997), 10.1103/RevModPhys.69.315]. Duality motivates effective descriptions for a fractional quantum Hall plateau transition involving a Chern-Simons field with U (Nc) gauge group coupled to Nf=1 fermion. We study one class of theories in a controlled limit where Nf≫Nc and calculate ν to leading nontrivial order in the absence of disorder. Although these theories do not yield an anomalously large exponent ν within the large Nf≫Nc expansion, they do offer a new parameter space of theories that is apparently different from prior works involving Abelian Chern-Simons gauge fields [Wen and Wu, Phys. Rev. Lett. 70, 1501 (1993), 10.1103/PhysRevLett.70.1501; Chen et al., Phys. Rev. B 48, 13749 (1993), 10.1103/PhysRevB.48.13749].

Electron capture in collisions of Si3+ ions with atomic hydrogen from low to intermediate energies

NASA Astrophysics Data System (ADS)

Liu, C. H.; Liu, L.; Wang, J. G.

2014-07-01

The electron capture process for the Si3+(3s) + H(1s) collisions is investigated by the quantum-mechanical molecular orbital close-coupling (MOCC) method and by the two-center atomic orbital close-coupling (AOCC) method in the energy range of 10-5-10 keV/u and 0.8-200 keV/u, respectively. Total and state-selective cross sections are presented and compared with the available theoretical and experimental results. The present MOCC and AOCC results agree well with the experimental measurements, but show some discrepancy with the calculations of Wang et al. [Phys. Rev. A 74, 052709 (2006), 10.1103/PhysRevA.74.052709] at E > 40 eV/u because of the inclusion of rotational couplings, which play important roles in the electron capture process. At lower energies, the present results are about three to five times smaller than those of Wang et al. due to the difference in the molecular data at large internuclear distances. The energy behaviors of the electron capture cross sections are discussed on the basis of identified reaction mechanisms.

Techniques used to search for a permanent electric dipole moment of the 199Hg atom and the implications for CP violation

NASA Astrophysics Data System (ADS)

Swallows, M. D.; Loftus, T. H.; Griffith, W. C.; Heckel, B. R.; Fortson, E. N.; Romalis, M. V.

2013-01-01

We discuss in detail the search for a permanent electric dipole moment (EDM) of the 199Hg atom reported by Griffith [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.102.101601 102, 101601 (2009)]. The upper bound, d(199Hg)<3.1×10-29 e cm (95% C.L.), is a factor of 7 improvement over the best previous EDM limit for 199Hg, provides the most sensitive probe to date for EDMs in diamagnetic atoms, and sets new limits on time-reversal symmetry violation in extensions to the standard model. This paper provides extensive discussion of the techniques used to search for the 199Hg EDM and the implications of the new 199Hg EDM limit for CP violation in elementary particle interactions.

Vibrational modes of thin oblate clouds of charge

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Spencer, Ross L.

2002-07-01

A numerical method is presented for finding the eigenfunctions (normal modes) and mode frequencies of azimuthally symmetric non-neutral plasmas confined in a Penning trap whose axial thickness is much smaller than their radial size. The plasma may be approximated as a charged disk in this limit; the normal modes and frequencies can be found if the surface charge density profile σ(r) of the disk and the trap bounce frequency profile ωz(r) are known. The dependence of the eigenfunctions and equilibrium plasma shapes on nonideal components of the confining Penning trap fields is discussed. The results of the calculation are compared with the experimental data of Weimer et al. [Phys. Rev. A 49, 3842 (1994)] and it is shown that the plasma in this experiment was probably hollow and had mode displacement functions that were concentrated near the center of the plasma.

Entanglement spectrum and boundary theories with projected entangled-pair states

NASA Astrophysics Data System (ADS)

Cirac, J. Ignacio; Poilblanc, Didier; Schuch, Norbert; Verstraete, Frank

2011-06-01

In many physical scenarios, close relations between the bulk properties of quantum systems and theories associated with their boundaries have been observed. In this work, we provide an exact duality mapping between the bulk of a quantum spin system and its boundary using projected entangled-pair states. This duality associates to every region a Hamiltonian on its boundary, in such a way that the entanglement spectrum of the bulk corresponds to the excitation spectrum of the boundary Hamiltonian. We study various specific models: a deformed AKLT model [I. Affleck, T. Kennedy, E. H. Lieb, and H. Tasaki, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.59.799 59, 799 (1987)], an Ising-type model [F. Verstraete, M. M. Wolf, D. Perez-Garcia, and J. I. Cirac, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.96.220601 96, 220601 (2006)], and Kitaev’s toric code [A. Kitaev, Ann. Phys.APNYA60003-491610.1016/S0003-4916(02)00018-0 303, 2 (2003)], both in finite ladders and in infinite square lattices. In the second case, some of those models display quantum phase transitions. We find that a gapped bulk phase with local order corresponds to a boundary Hamiltonian with local interactions, whereas critical behavior in the bulk is reflected on a diverging interaction length of the boundary Hamiltonian. Furthermore, topologically ordered states yield nonlocal Hamiltonians. Because our duality also associates a boundary operator to any operator in the bulk, it in fact provides a full holographic framework for the study of quantum many-body systems via their boundary.

Cavity losses for the dissipative Jaynes Cummings Hamiltonian beyond rotating wave approximation

NASA Astrophysics Data System (ADS)

Scala, M.; Militello, B.; Messina, A.; Maniscalco, S.; Piilo, J.; Suominen, K.-A.

2007-11-01

A microscopic derivation of the master equation for the Jaynes-Cummings model with cavity losses is given, taking into account the terms in the dissipator which vary with frequencies of the order of the vacuum Rabi frequency. Our approach allows us to single out physical contexts wherein the usual phenomenological dissipator turns out to be fully justified and constitutes an extension of our previous analysis (Scala et al 2007 Phys. Rev. A 75 013811), where a microscopic derivation was given in the framework of the rotating wave approximation.

Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron

NASA Astrophysics Data System (ADS)

Nery, Jean Paul; Allen, Philip B.; Antonius, Gabriel; Reining, Lucia; Miglio, Anna; Gonze, Xavier

2018-03-01

The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies ɛk(T ) . Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experiments, are broadening of QP peaks and appearance of sidebands, contained in the electron spectral function A (k ,ω ) =-ℑ m GR(k ,ω ) /π , where GR is the retarded Green's function. Electronic structure codes (e.g., using density-functional theory) are now available that compute the shifts and start to address broadening and sidebands. Here we consider MgO and LiF, and determine their nonadiabatic Migdal self-energy. The spectral function obtained from the Dyson equation makes errors in the weight and energy of the QP peak and the position and weight of the phonon-induced sidebands. Only one phonon satellite appears, with an unphysically large energy difference (larger than the highest phonon energy) with respect to the QP peak. By contrast, the spectral function from a cumulant treatment of the same self-energy is physically better, giving a quite accurate QP energy and several satellites approximately spaced by the LO phonon energy. In particular, the positions of the QP peak and first satellite agree closely with those found for the Fröhlich Hamiltonian by Mishchenko et al. [Phys. Rev. B 62, 6317 (2000), 10.1103/PhysRevB.62.6317] using diagrammatic Monte Carlo. We provide a detailed comparison between the first-principles MgO and LiF results and those of the Fröhlich Hamiltonian. Such an analysis applies widely to materials with infrared(IR)-active phonons.

Triplet correlation functions in liquid water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhabal, Debdas; Chakravarty, Charusita, E-mail: charus@chemistry.iitd.ac.in; Singh, Murari

Triplet correlations have been shown to play a crucial role in the transformation of simple liquids to anomalous tetrahedral fluids [M. Singh, D. Dhabal, A. H. Nguyen, V. Molinero, and C. Chakravarty, Phys. Rev. Lett. 112, 147801 (2014)]. Here we examine triplet correlation functions for water, arguably the most important tetrahedral liquid, under ambient conditions, using configurational ensembles derived from molecular dynamics (MD) simulations and reverse Monte Carlo (RMC) datasets fitted to experimental scattering data. Four different RMC data sets with widely varying hydrogen-bond topologies fitted to neutron and x-ray scattering data are considered [K. T. Wikfeldt, M. Leetmaa, M.more » P. Ljungberg, A. Nilsson, and L. G. M. Pettersson, J. Phys. Chem. B 113, 6246 (2009)]. Molecular dynamics simulations are performed for two rigid-body effective pair potentials (SPC/E and TIP4P/2005) and the monatomic water (mW) model. Triplet correlation functions are compared with other structural measures for tetrahedrality, such as the O–O–O angular distribution function and the local tetrahedral order distributions. In contrast to the pair correlation functions, which are identical for all the RMC ensembles, the O–O–O triplet correlation function can discriminate between ensembles with different degrees of tetrahedral network formation with the maximally symmetric, tetrahedral SYM dataset displaying distinct signatures of tetrahedrality similar to those obtained from atomistic simulations of the SPC/E model. Triplet correlations from the RMC datasets conform closely to the Kirkwood superposition approximation, while those from MD simulations show deviations within the first two neighbour shells. The possibilities for experimental estimation of triplet correlations of water and other tetrahedral liquids are discussed.« less

Gravity-driven dense granular flows

NASA Astrophysics Data System (ADS)

Ertas, Deniz

2002-03-01

Despite their importance in many areas of science and technology, the emergent physics of hard granular systems remain largely obscure, especially when the packing density approaches that of a jammed system. In particular, I will focus on the rheology of gravity-driven dense granular flows on an incline with a ``rough" bottom in two and three dimensions. We have conducted large-scale molecular dynamics simulations of spheres that interact through linear damped spring or Hertzian force laws with a Coulomb failure criterion(D. Ertaş) et al., Europhys. Lett. 56, 214 (2001); L.E. Silbert et al., Phys. Rev. E 64, 051302 (2001).. This flow geometry produces a constant density profile, and reproduces key features of such flows that have been observed experimentally(O. Pouliquen, Phys. Fluids 11), 542 (1999), such as an angle of repose that depends on flow thickness, steady-state solutions at varying heights for a given inclination angle, and the scaling of the mean particle velocity with pile height (< v > ∝ H^3/2). These successes prompted us to carefully examine the rheology in the interior of the pile by measuring the full stress and strain tensors, which are generally unavailable through experiments. The type of force law has little impact on the behavior of the system. The bulk rheology can be approximately described in terms of extensions of Chapman-Enskog theory to dense packings(L. Bocquet et al.), cond-mat/0112072. However, close to the angle of repose, this description fails near the free surface, which exhibits a rheology dominated by normal stress differences that are small in the bulk. This change in rheology can be qualitatively understood in terms of stress-bearing force networks that are continuously formed by ``gravitational inelastic collapse" and destroyed by the imposed strain.

Waiting time distribution for continuous stochastic systems

NASA Astrophysics Data System (ADS)

Gernert, Robert; Emary, Clive; Klapp, Sabine H. L.

2014-12-01

The waiting time distribution (WTD) is a common tool for analyzing discrete stochastic processes in classical and quantum systems. However, there are many physical examples where the dynamics is continuous and only approximately discrete, or where it is favourable to discuss the dynamics on a discretized and a continuous level in parallel. An example is the hindered motion of particles through potential landscapes with barriers. In the present paper we propose a consistent generalization of the WTD from the discrete case to situations where the particles perform continuous barrier crossing characterized by a finite duration. To this end, we introduce a recipe to calculate the WTD from the Fokker-Planck (Smoluchowski) equation. In contrast to the closely related first passage time distribution (FPTD), which is frequently used to describe continuous processes, the WTD contains information about the direction of motion. As an application, we consider the paradigmatic example of an overdamped particle diffusing through a washboard potential. To verify the approach and to elucidate its numerical implications, we compare the WTD defined via the Smoluchowski equation with data from direct simulation of the underlying Langevin equation and find full consistency provided that the jumps in the Langevin approach are defined properly. Moreover, for sufficiently large energy barriers, the WTD defined via the Smoluchowski equation becomes consistent with that resulting from the analytical solution of a (two-state) master equation model for the short-time dynamics developed previously by us [Phys. Rev. E 86, 061135 (2012), 10.1103/PhysRevE.86.061135]. Thus, our approach "interpolates" between these two types of stochastic motion. We illustrate our approach for both symmetric systems and systems under constant force.

A first-passage scheme for determination of overall rate constants for non-diffusion-limited suspensions

NASA Astrophysics Data System (ADS)

Lu, Shih-Yuan; Yen, Yi-Ming

2002-02-01

A first-passage scheme is devised to determine the overall rate constant of suspensions under the non-diffusion-limited condition. The original first-passage scheme developed for diffusion-limited processes is modified to account for the finite incorporation rate at the inclusion surface by using a concept of the nonzero survival probability of the diffusing entity at entity-inclusion encounters. This nonzero survival probability is obtained from solving a relevant boundary value problem. The new first-passage scheme is validated by an excellent agreement between overall rate constant results from the present development and from an accurate boundary collocation calculation for the three common spherical arrays [J. Chem. Phys. 109, 4985 (1998)], namely simple cubic, body-centered cubic, and face-centered cubic arrays, for a wide range of P and f. Here, P is a dimensionless quantity characterizing the relative rate of diffusion versus surface incorporation, and f is the volume fraction of the inclusion. The scheme is further applied to random spherical suspensions and to investigate the effect of inclusion coagulation on overall rate constants. It is found that randomness in inclusion arrangement tends to lower the overall rate constant for f up to the near close-packing value of the regular arrays because of the inclusion screening effect. This screening effect turns stronger for regular arrays when f is near and above the close-packing value of the regular arrays, and consequently the overall rate constant of the random array exceeds that of the regular array. Inclusion coagulation too induces the inclusion screening effect, and leads to lower overall rate constants.

Entanglement properties of the two-dimensional SU(3) Affleck-Kennedy-Lieb-Tasaki state

NASA Astrophysics Data System (ADS)

Gauthé, Olivier; Poilblanc, Didier

2017-09-01

Two-dimensional (spin-2) Affleck-Kennedy-Lieb-Tasaki (AKLT) type valence bond solids on a square lattice are known to be symmetry-protected topological (SPT) gapped spin liquids [S. Takayoshi, P. Pujol, and A. Tanaka Phys. Rev. B 94, 235159 (2016), 10.1103/PhysRevB.94.235159]. Using the projected entangled pair state framework, we extend the construction of the AKLT state to the case of SU(3 ) , relevant for cold atom systems. The entanglement spectrum is shown to be described by an alternating SU(3 ) chain of "quarks" and "antiquarks", subject to exponentially decaying (with distance) Heisenberg interactions, in close similarity with its SU(2 ) analog. We discuss the SPT feature of the state.

Electron impact ionization from p-orbital targets

NASA Astrophysics Data System (ADS)

Saha, Bidhan; Basak, Arun K.; Alfaz Uddin, M.

2006-05-01

Electron impact ionization cross sections are evaluated using a modified version [1] of the BELL formula [2] for a wide range of isoelectronic targets, ranging from Li to Ne targets with both the open and closed shell configurations. In this report the MBELL parameters are generalized for treating the orbital quantum numbers nl dependency; its accuracy has been tested by evaluating cross sections for a wider range of species and energies. Details will be presented at the meeting. [1] A. K. F. Haque, M. A. Uddin, A. K. Basak, K. R. Karim and B. C. Saha, Phys. Rev. A73, 012708 (2005). [2] K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and F. J. Smith, J. Phys. Chem. Ref. Data 12, 891 (1983).

Determination of linear viscoelastic properties of an entangled polymer melt by probe rheology simulations.

PubMed

Karim, Mir; Indei, Tsutomu; Schieber, Jay D; Khare, Rajesh

2016-01-01

Particle rheology is used to extract the linear viscoelastic properties of an entangled polymer melt from molecular dynamics simulations. The motion of a stiff, approximately spherical particle is tracked in both passive and active modes. We demonstrate that the dynamic modulus of the melt can be extracted under certain limitations using this technique. As shown before for unentangled chains [Karim et al., Phys. Rev. E 86, 051501 (2012)PLEEE81539-375510.1103/PhysRevE.86.051501], the frequency range of applicability is substantially expanded when both particle and medium inertia are properly accounted for by using our inertial version of the generalized Stokes-Einstein relation (IGSER). The system used here introduces an entanglement length d_{T}, in addition to those length scales already relevant: monomer bead size d, probe size R, polymer radius of gyration R_{g}, simulation box size L, shear wave penetration length Δ, and wave period Λ. Previously, we demonstrated a number of restrictions necessary to obtain the relevant fluid properties: continuum approximation breaks down when d≳Λ; medium inertia is important and IGSER is required when R≳Λ; and the probe should not experience hydrodynamic interaction with its periodic images, L≳Δ. These restrictions are also observed here. A simple scaling argument for entangled polymers shows that the simulation box size must scale with polymer molecular weight as M_{w}^{3}. Continuum analysis requires the existence of an added mass to the probe particle from the entrained medium but was not observed in the earlier work for unentangled chains. We confirm here that this added mass is necessary only when the thickness L_{S} of the shell around the particle that contains the added mass, L_{S}>d. We also demonstrate that the IGSER can be used to predict particle displacement over a given timescale from knowledge of medium viscoelasticity; such ability will be of interest for designing nanoparticle-based drug delivery.

Determination of linear viscoelastic properties of an entangled polymer melt by probe rheology simulations

NASA Astrophysics Data System (ADS)

Karim, Mir; Indei, Tsutomu; Schieber, Jay D.; Khare, Rajesh

2016-01-01

Particle rheology is used to extract the linear viscoelastic properties of an entangled polymer melt from molecular dynamics simulations. The motion of a stiff, approximately spherical particle is tracked in both passive and active modes. We demonstrate that the dynamic modulus of the melt can be extracted under certain limitations using this technique. As shown before for unentangled chains [Karim et al., Phys. Rev. E 86, 051501 (2012), 10.1103/PhysRevE.86.051501], the frequency range of applicability is substantially expanded when both particle and medium inertia are properly accounted for by using our inertial version of the generalized Stokes-Einstein relation (IGSER). The system used here introduces an entanglement length dT, in addition to those length scales already relevant: monomer bead size d , probe size R , polymer radius of gyration Rg, simulation box size L , shear wave penetration length Δ , and wave period Λ . Previously, we demonstrated a number of restrictions necessary to obtain the relevant fluid properties: continuum approximation breaks down when d ≳Λ ; medium inertia is important and IGSER is required when R ≳Λ ; and the probe should not experience hydrodynamic interaction with its periodic images, L ≳Δ . These restrictions are also observed here. A simple scaling argument for entangled polymers shows that the simulation box size must scale with polymer molecular weight as Mw3. Continuum analysis requires the existence of an added mass to the probe particle from the entrained medium but was not observed in the earlier work for unentangled chains. We confirm here that this added mass is necessary only when the thickness LS of the shell around the particle that contains the added mass, LS>d . We also demonstrate that the IGSER can be used to predict particle displacement over a given timescale from knowledge of medium viscoelasticity; such ability will be of interest for designing nanoparticle-based drug delivery.

Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions.

PubMed

Wojciechowski, K W; Tretiakov, K V; Kowalik, M

2003-03-01

Systems of model planar, nonconvex, hard-body "molecules" of fivefold and sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers), are composed of five (seven) identical hard disks "atoms" with centers forming regular pentagons (heptagons) of sides equal to the disk diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudorandom number generators based on the idea proposed by Holian and co-workers [Holian et al., Phys. Rev. E 50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e., show negative Poisson ratios.

Fokker Planck Rosenbluth-type equations for self-gravitating systems in the 1PN approximation

NASA Astrophysics Data System (ADS)

Ramos-Caro, Javier; González, Guillermo A.

2008-02-01

We present two formulations of Fokker Planck Rosenbluth-type (FPR) equations for many-particle self-gravitating systems, with first-order relativistic corrections in the post-Newtonian approach (1PN). The first starts from a covariant Fokker Planck equation for a simple gas, introduced recently by Chacón-Acosta and Kremer (2007 Phys. Rev. E 76 021201). The second derivation is based on the establishment of an 1PN-BBGKY hierarchy, developed systematically from the 1PN microscopic law of force and using the Klimontovich Dupree (KD) method. We close the hierarchy by the introduction of a two-point correlation function that describes adequately the relaxation process. This picture reveals an aspect that is not considered in the first formulation: the contribution of ternary correlation patterns to the diffusion coefficients, as a consequence of the nature of 1PN interaction. Both formulations can be considered as a generalization of the equation derived by Rezania and Sobouti (2000 Astron. Astrophys. 354 1110), to stellar systems where the relativistic effects of gravitation play a significant role.

A New Non-LTE Model based on Super Configurations

NASA Astrophysics Data System (ADS)

Bar-Shalom, A.; Klapisch, M.

1996-11-01

Non-LTE effects are vital for the simulation of radiation in hot plasmas involving even medium Z materials. However, the exceedingly large number of atomic energy levels forbids using a detailed collisional radiative model on-line in the hydrodynamic simulations. For this purpose, greatly simplified models are required. We implemented recently Busquet's model(M. Busquet, Phys. Fluids B, 5, 4191 (1993)) in NRL's RAD2D Hydro code in conservative form (M. Klapisch et al., Bull. Am. Phys. Soc., 40, 1806 (1995), and poster at this meeting.). This model is quick and the results make sense, but in the absence of precisely defined experiments, it is difficult to asses its accuracy. We present here a new collisional radiative model based on superconfigurations( A. Bar-Shalom, J. Oreg, J. F. Seely, U. Feldman, C. M. Brown, B. A. Hammel, R. W. Lee and C. A. Back, Phys. Rev. E, 52, 6686 (1995).), intended to be a benchmark for approximate models used in hydro-codes. It uses accurate rates from the HULLAC Code. Results for various elements will be presented and compared with RADIOM.

Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2012-02-01

The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.

SuperGaussian distribution functions in inhomogenous plasmas

NASA Astrophysics Data System (ADS)

Matte, Jean-Pierre

2008-11-01

In plasmas heated by a narrow laser beam, the shape of the distribution function is influenced by both the absorption, which tends to give a superGaussian (DLM) distribution function [1], and the effects of heat flow, which tends to make the distribution more Maxwellian, when the hot region is considerably wider than the laser beam [2]. Thus, it is only at early times that the deformation is as strong as predicted by our uniform intensity formula [1]. A large number of electron kinetic simulations of a finite width laser beam heating a uniform density plasma were performed with the electron kinetic code FPI [1] to study the competition between these two mechanisms. In some cases, the deformation is approximately given by this formula if we average the laser intensity over the entire plasma. This may explain why distributions were more Maxwellian than expected in some experiments [3]. [0pt] [1] J.-P. Matte et al., Plasma Phys. Contr. Fusion 30, 1665 (1988) [2] S. Brunner and E. Valeo, Phys. Plasmas 9, 923 (2002) [3] S.H. Glenzer et al., Phys. Rev. Lett. 82, 97 (1999).

Band-gap tuning and optical response of two-dimensional SixC1 -x : A first-principles real-space study of disordered two-dimensional materials

NASA Astrophysics Data System (ADS)

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; Datta, Sujoy; Johnson, Duane D.; Mookerjee, Abhijit

2017-08-01

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique [Mookerjee, J. Phys. C 6, 1340 (1973), 10.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen-Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016), 10.1103/PhysRevB.93.085204]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene SixC1 -x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

Electron Impact K-shell Ionization of Atomic Targets

NASA Astrophysics Data System (ADS)

Saha, Bidhan; Basak, Arun K.; Alfaz Uddin, M.; Patoary, A. A. R.

2008-05-01

In spite of considerable progress -both theoretically and experimentally- recently in evaluating accurate K-shell ionization cross sections that play a decisive role for quantitative analyses using (i) electron probe microanalysis, (ii) Auger electron spectroscopy and (iii) electron energy loss spectra, attempts are still continuing to search for a model that can easily generate reliable cross sections for a wide range of energies and for various targets needed for plasma modeling code We report few modifications of the widely used binary encounter approximation (BEA) [1,2] and have tested by evaluating the electron impact K-shell ionization of few neutral targets at various projectile energies. Details will be presented at the meeting. [1] M. Gryziniski, Phys. Rev. A 138, 336 (1965); [2] L. Vriens, Proc. Phys. Soc. (London) 89, 13, (1966). [3M. A. Uddin , A. K. F. Haque, M. M. Billah, A. K. Basak, K, R, Karim and B. C. Saha, ,Phys. Rev. A 71,032715 (2005); [4] M. A. Uddin, A. K. Basak, and B. C. Saha, Int. J. Quan. Chem 100, 184 (2004).

"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex.

PubMed

Zeng, Tao; Li, Hui; Le Roy, Robert J; Roy, Pierre-Nicholas

2011-09-07

Inspired by a recent successful adiabatic-hindered-rotor treatment for parahydrogen pH(2) in CO(2)-H(2) complexes [H. Li, P.-N. Roy, and R. J. Le Roy, J. Chem. Phys. 133, 104305 (2010); H. Li, R. J. Le Roy, P.-N. Roy, and A. R. W. McKellar, Phys. Rev. Lett. 105, 133401 (2010)], we apply the same approximation to the more challenging H(2)O-H(2) system. This approximation reduces the dimension of the H(2)O-H(2) potential from 5D to 3D and greatly enhances the computational efficiency. The global minimum of the original 5D potential is missing from the adiabatic 3D potential for reasons based on solution of the hindered-rotor Schrödinger equation of the pH(2). Energies and wave functions of the discrete rovibrational levels of H(2)O-pH(2) complexes obtained from the adiabatic 3D potential are in good agreement with the results from calculations with the full 5D potential. This comparison validates our approximation, although it is a relatively cruder treatment for pH(2)-H(2)O than it is for pH(2)-CO(2). This adiabatic approximation makes large-scale simulations of H(2)O-pH(2) systems possible via a pairwise additive interaction model in which pH(2) is treated as a point-like particle. The poor performance of the diabatically spherical treatment of pH(2) rotation excludes the possibility of approximating pH(2) as a simple sphere in its interaction with H(2)O. © 2011 American Institute of Physics

Application of Bogolyubov's theory of weakly nonideal Bose gases to the A+A, A+B, B+B reaction-diffusion system

NASA Astrophysics Data System (ADS)

Konkoli, Zoran

2004-01-01

Theoretical methods for dealing with diffusion-controlled reactions inevitably rely on some kind of approximation, and to find the one that works on a particular problem is not always easy. Here the approximation used by Bogolyubov to study a weakly nonideal Bose gas, referred to as the weakly nonideal Bose gas approximation (WBGA), is applied in the analysis of three reaction-diffusion models: (i) A+A→Ø, (ii) A+B→Ø, and (iii) A+A,B+B,A+B→Ø (the ABBA model). Two types of WBGA are considered, the simpler WBGA-I and the more complicated WBGA-II. All models are defined on the lattice to facilitate comparison with computer experiment (simulation). It is found that the WBGA describes the A+B reaction well, it reproduces the correct d/4 density decay exponent. However, it fails in the case of the A+A reaction and the ABBA model. (To cure the deficiency of WBGA in dealing with the A+A model, a hybrid of the WBGA and Kirkwood superposition approximations is suggested.) It is shown that the WBGA-I is identical to the dressed-tree calculation suggested by Lee [J. Phys. A 27, 2633 (1994)], and that the dressed-tree calculation does not lead to the d/2 density decay exponent when applied to the A+A reaction, as normally believed, but it predicts the d/4 decay exponent. Last, the usage of the small n0 approximation suggested by Mattis and Glasser [Rev. Mod. Phys. 70, 979 (1998)] is questioned if used beyond the A+B reaction-diffusion model.

Dynamic least-squares kernel density modeling of Fokker-Planck equations with application to neural population.

PubMed

Shotorban, Babak

2010-04-01

The dynamic least-squares kernel density (LSQKD) model [C. Pantano and B. Shotorban, Phys. Rev. E 76, 066705 (2007)] is used to solve the Fokker-Planck equations. In this model the probability density function (PDF) is approximated by a linear combination of basis functions with unknown parameters whose governing equations are determined by a global least-squares approximation of the PDF in the phase space. In this work basis functions are set to be Gaussian for which the mean, variance, and covariances are governed by a set of partial differential equations (PDEs) or ordinary differential equations (ODEs) depending on what phase-space variables are approximated by Gaussian functions. Three sample problems of univariate double-well potential, bivariate bistable neurodynamical system [G. Deco and D. Martí, Phys. Rev. E 75, 031913 (2007)], and bivariate Brownian particles in a nonuniform gas are studied. The LSQKD is verified for these problems as its results are compared against the results of the method of characteristics in nondiffusive cases and the stochastic particle method in diffusive cases. For the double-well potential problem it is observed that for low to moderate diffusivity the dynamic LSQKD well predicts the stationary PDF for which there is an exact solution. A similar observation is made for the bistable neurodynamical system. In both these problems least-squares approximation is made on all phase-space variables resulting in a set of ODEs with time as the independent variable for the Gaussian function parameters. In the problem of Brownian particles in a nonuniform gas, this approximation is made only for the particle velocity variable leading to a set of PDEs with time and particle position as independent variables. Solving these PDEs, a very good performance by LSQKD is observed for a wide range of diffusivities.

Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.

PubMed

Liu, Jian; Miller, William H

2007-06-21

It is shown how quantum mechanical time correlation functions [defined, e.g., in Eq. (1.1)] can be expressed, without approximation, in the same form as the linearized approximation of the semiclassical initial value representation (LSC-IVR), or classical Wigner model, for the correlation function [cf. Eq. (2.1)], i.e., as a phase space average (over initial conditions for trajectories) of the Wigner functions corresponding to the two operators. The difference is that the trajectories involved in the LSC-IVR evolve classically, i.e., according to the classical equations of motion, while in the exact theory they evolve according to generalized equations of motion that are derived here. Approximations to the exact equations of motion are then introduced to achieve practical methods that are applicable to complex (i.e., large) molecular systems. Four such methods are proposed in the paper--the full Wigner dynamics (full WD) and the second order WD based on "Wigner trajectories" [H. W. Lee and M. D. Scully, J. Chem. Phys. 77, 4604 (1982)] and the full Donoso-Martens dynamics (full DMD) and the second order DMD based on "Donoso-Martens trajectories" [A. Donoso and C. C. Martens, Phys. Rev. Lett. 8722, 223202 (2001)]--all of which can be viewed as generalizations of the original LSC-IVR method. Numerical tests of the four versions of this new approach are made for two anharmonic model problems, and for each the momentum autocorrelation function (i.e., operators linear in coordinate or momentum operators) and the force autocorrelation function (nonlinear operators) have been calculated. These four new approximate treatments are indeed seen to be significant improvements to the original LSC-IVR approximation.

Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation.

PubMed

Tao, Guohua; Miller, William H

2012-09-28

An efficient time-dependent (TD) Monte Carlo (MC) importance sampling method has recently been developed [G. Tao and W. H. Miller, J. Chem. Phys. 135, 024104 (2011)] for the evaluation of time correlation functions using the semiclassical (SC) initial value representation (IVR) methodology. In this TD-SC-IVR method, the MC sampling uses information from both time-evolved phase points as well as their initial values, and only the "important" trajectories are sampled frequently. Even though the TD-SC-IVR was shown in some benchmark examples to be much more efficient than the traditional time-independent sampling method (which uses only initial conditions), the calculation of the SC prefactor-which is computationally expensive, especially for large systems-is still required for accepted trajectories. In the present work, we present an approximate implementation of the TD-SC-IVR method that is completely prefactor-free; it gives the time correlation function as a classical-like magnitude function multiplied by a phase function. Application of this approach to flux-flux correlation functions (which yield reaction rate constants) for the benchmark H + H(2) system shows very good agreement with exact quantum results. Limitations of the approximate approach are also discussed.

KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

NASA Astrophysics Data System (ADS)

Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.

2007-10-01

A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic approach [J. Macek, J. Phys. B 1 (1968) 831-843; U. Fano, Rep. Progr. Phys. 46 (1983) 97-165; C.D. Lin, Adv. Atom. Mol. Phys. 22 (1986) 77-142], a multi-dimensional Schrödinger equation for a two-electron system [A.G. Abrashkevich, D.G. Abrashkevich, M. Shapiro, Comput. Phys. Comm. 90 (1995) 311-339] or a hydrogen atom in magnetic field [M.G. Dimova, M.S. Kaschiev, S.I. Vinitsky, J. Phys. B 38 (2005) 2337-2352] is reduced by separating the radial coordinate ρ from the angular variables to a system of second-order ordinary differential equations which contain potential matrix elements and first-derivative coupling terms. The purpose of this paper is to present the finite-element method procedure based on the use of high-order accuracy approximations for calculating approximate eigensolutions for such systems of coupled differential equations. Solution method: The boundary problems for coupled differential equations are solved by the finite-element method using high-order accuracy approximations [A.G. Abrashkevich, D.G. Abrashkevich, M.S. Kaschiev, I.V. Puzynin, Comput. Phys. Comm. 85 (1995) 40-64]. The generalized algebraic eigenvalue problem AF=EBF with respect to pair unknowns ( E,F) arising after the replacement of the differential problem by the finite-element approximation is solved by the subspace iteration method using the SSPACE program [K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982]. The generalized algebraic eigenvalue problem (A-EB)F=λDF with respect to pair unknowns (λ,F) arising after the corresponding replacement of the scattering boundary problem in open channels at fixed energy value, E, is solved by the LDL factorization of symmetric matrix and back-substitution methods using the DECOMP and REDBAK programs, respectively [K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982]. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials described in [Yu. A. Kuperin, P.B. Kurasov, Yu.B. Melnikov, S.P. Merkuriev, Ann. Phys. 205 (1991) 330-361; O. Chuluunbaatar, A.A. Gusev, S.Y. Larsen, S.I. Vinitsky, J. Phys. A 35 (2002) L513-L525; N.P. Mehta, J.R. Shepard, Phys. Rev. A 72 (2005) 032728-1-11; O. Chuluunbaatar, A.A. Gusev, M.S. Kaschiev, V.A. Kaschieva, A. Amaya-Tapia, S.Y. Larsen, S.I. Vinitsky, J. Phys. B 39 (2006) 243-269]. For this benchmark model the needed analytical expressions for the potential matrix elements and first-derivative coupling terms, their asymptotics and asymptotics of radial solutions of the boundary problems for coupled differential equations have been produced with help of a MAPLE computer algebra system. Restrictions: The computer memory requirements depend on: (a) the number of differential equations; (b) the number and order of finite-elements; (c) the total number of hyperradial points; and (d) the number of eigensolutions required. Restrictions due to dimension sizes may be easily alleviated by altering PARAMETER statements (see Long Write-Up and listing for details). The user must also supply subroutine POTCAL for evaluating potential matrix elements. The user should supply subroutines ASYMEV (when solving the eigenvalue problem) or ASYMSC (when solving the scattering problem) that evaluate the asymptotics of the radial wave functions at the right boundary point in case of a boundary condition of the third type, respectively. Running time: The running time depends critically upon: (a) the number of differential equations; (b) the number and order of finite-elements; (c) the total number of hyperradial points on interval [0,ρ]; and (d) the number of eigensolutions required. The test run which accompanies this paper took 28.48 s without calculation of matrix potentials on the Intel Pentium IV 2.4 GHz.

Gyrokinetic neoclassical study of the bootstrap current in the tokamak edge pedestal with fully non-linear Coulomb collisions

DOE PAGES

Hager, Robert; Chang, C. S.

2016-04-08

As a follow-up on the drift-kinetic study of the non-local bootstrap current in the steep edge pedestal of tokamak plasma by Koh et al. [Phys. Plasmas 19, 072505 (2012)], a gyrokinetic neoclassical study is performed with gyrokinetic ions and drift-kinetic electrons. Besides the gyrokinetic improvement of ion physics from the drift-kinetic treatment, a fully non-linear Fokker-Planck collision operator—that conserves mass, momentum, and energy—is used instead of Koh et al.'s linearized collision operator in consideration of the possibility that the ion distribution function is non-Maxwellian in the steep pedestal. An inaccuracy in Koh et al.'s result is found in the steepmore » edge pedestal that originated from a small error in the collisional momentum conservation. The present study concludes that (1) the bootstrap current in the steep edge pedestal is generally smaller than what has been predicted from the small banana-width (local) approximation [e.g., Sauter et al., Phys. Plasmas 6, 2834 (1999) and Belli et al., Plasma Phys. Controlled Fusion 50, 095010 (2008)], (2) the plasma flow evaluated from the local approximation can significantly deviate from the non-local results, and (3) the bootstrap current in the edge pedestal, where the passing particle region is small, can be dominantly carried by the trapped particles in a broad trapped boundary layer. In conclusion, a new analytic formula based on numerous gyrokinetic simulations using various magnetic equilibria and plasma profiles with self-consistent Grad-Shafranov solutions is constructed.« less

Gyrokinetic neoclassical study of the bootstrap current in the tokamak edge pedestal with fully non-linear Coulomb collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hager, Robert; Chang, C. S.

As a follow-up on the drift-kinetic study of the non-local bootstrap current in the steep edge pedestal of tokamak plasma by Koh et al. [Phys. Plasmas 19, 072505 (2012)], a gyrokinetic neoclassical study is performed with gyrokinetic ions and drift-kinetic electrons. Besides the gyrokinetic improvement of ion physics from the drift-kinetic treatment, a fully non-linear Fokker-Planck collision operator—that conserves mass, momentum, and energy—is used instead of Koh et al.'s linearized collision operator in consideration of the possibility that the ion distribution function is non-Maxwellian in the steep pedestal. An inaccuracy in Koh et al.'s result is found in the steepmore » edge pedestal that originated from a small error in the collisional momentum conservation. The present study concludes that (1) the bootstrap current in the steep edge pedestal is generally smaller than what has been predicted from the small banana-width (local) approximation [e.g., Sauter et al., Phys. Plasmas 6, 2834 (1999) and Belli et al., Plasma Phys. Controlled Fusion 50, 095010 (2008)], (2) the plasma flow evaluated from the local approximation can significantly deviate from the non-local results, and (3) the bootstrap current in the edge pedestal, where the passing particle region is small, can be dominantly carried by the trapped particles in a broad trapped boundary layer. In conclusion, a new analytic formula based on numerous gyrokinetic simulations using various magnetic equilibria and plasma profiles with self-consistent Grad-Shafranov solutions is constructed.« less

Gyrokinetic neoclassical study of the bootstrap current in the tokamak edge pedestal with fully non-linear Coulomb collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hager, Robert, E-mail: rhager@pppl.gov; Chang, C. S., E-mail: cschang@pppl.gov

As a follow-up on the drift-kinetic study of the non-local bootstrap current in the steep edge pedestal of tokamak plasma by Koh et al. [Phys. Plasmas 19, 072505 (2012)], a gyrokinetic neoclassical study is performed with gyrokinetic ions and drift-kinetic electrons. Besides the gyrokinetic improvement of ion physics from the drift-kinetic treatment, a fully non-linear Fokker-Planck collision operator—that conserves mass, momentum, and energy—is used instead of Koh et al.'s linearized collision operator in consideration of the possibility that the ion distribution function is non-Maxwellian in the steep pedestal. An inaccuracy in Koh et al.'s result is found in the steepmore » edge pedestal that originated from a small error in the collisional momentum conservation. The present study concludes that (1) the bootstrap current in the steep edge pedestal is generally smaller than what has been predicted from the small banana-width (local) approximation [e.g., Sauter et al., Phys. Plasmas 6, 2834 (1999) and Belli et al., Plasma Phys. Controlled Fusion 50, 095010 (2008)], (2) the plasma flow evaluated from the local approximation can significantly deviate from the non-local results, and (3) the bootstrap current in the edge pedestal, where the passing particle region is small, can be dominantly carried by the trapped particles in a broad trapped boundary layer. A new analytic formula based on numerous gyrokinetic simulations using various magnetic equilibria and plasma profiles with self-consistent Grad-Shafranov solutions is constructed.« less

Site percolation and Vogel-Fulcher behavior on picosecond time scales in concentrated electrolytes: Raman spectra of aqueous solutions of LiSCN and KSCN

NASA Astrophysics Data System (ADS)

Rothschild, Walter G.; Perrot, Michel

1988-11-01

In this paper we further explore the applicability of a vibrational T2 process based on the extended-exponential modulation model [Rothschild, Perrot, and Guillaume, J. Chem. Phys. 87, 7293 (1987)] to Raman correlation data of concentrated aqueous solutions of LiSCN and KSCN [Katō, Mol. Phys. 48, 1119 (1983); Katō and Takenaka, Mol. Phys. 46, 257 (1982)]. In general, the values of dispersion parameter α in the modulation function exp[-(t/τ)α], obtained from the fit of the theory to the isotropic correlation data of the CN oscillator, predict the prevalence of interrelated, collective dynamic processes in the medium that are the cause of the instantaneous oscillator transition frequency shifts (motional narrowing). In particular we predict, from the observed concentration dependence of α, strong short-time (fraction to several ps) cation-water-anion interactions that, in the more concentrated LiSCN-H2O systems at 303 K, are above a site percolation threshold with a value of α˜0.3 (close to that found in glasses). The expectation value of t, =τΓ(1+1/α), becomes critical near a concentration of 5 mol/l and shows a pronounced Vogel-Fulcher-type temperature dependence (T0=250 K) in the 10 mol/l LiSCN-H2O system over a range 0.45-76 ps. However, since α approaches its limiting value=1 at the highest temperature reported (353 K), the large-cluster cation-water-anion distributions in LiSCN-H2O must be rather tenuous. In contrast, the characteristics of α and of for the KSCN-H2O systems agree with the relatively weak cation-water forces; the (inverse) concentration dependence of α is linear, its temperature dependence is flat, and the Vogel-Fulcher-type temperature behavior of for the 10 mol/l solution stretches merely from 0.7 to 1.4 ps.

Rovibrational Quantum Dynamics of the Methane-Water Dimer

NASA Astrophysics Data System (ADS)

Sarka, János; Császár, Attila; Mátyus, Edit

2017-06-01

The challenging quantum dynamical description of the CH_4.H_2O complex has been solved variationally to provide theoretical explanation and assignment to the high-resolution spectroscopic measurements of the methane-water dimer carried out some twenty years ago. The computational results are in excellent agreement with the reported experimental transitions and the experimentally observed reversed rovibrational sequences, i.e., formally negative rotational excitation energies, are also obtained in the computations. In order to better understand the origin of these peculiar features in the energy-level spectrum, we studied all four possible combinations of the light and heavy isotopologues of methane and water and analyzed their rovibrational states using two limiting model systems: the rigidly rotating (RR) molecule and the coupled rotor (CR) system corresponding to the coupling of the two rotating monomers. All rovibrational quantum dynamical computations^{a,c} were carried out with rigid monomers and J = 0,1,2 total angular momentum quantum numbers using the fourth-age quantum chemical code GENIUSH and two different methane-water potential energy surfaces (PES). The numerical and formal analysis of the wave functions give insight into a fascinating complex world worth for further theoretical and experimental inquiries. J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales and E. Mátyus, Phys. Chem. Chem. Phys. 18, 22816 (2016). L. Dore, R. C. Cohen, C. A. Schmuttenmaer, K. L. Busarow, M. J. Elrod, J. G. Loeser and R. J. Saykally, J. Chem. Phys. 100, 863 (1994). J. Sarka, A. G. Császár and E. Mátyus, Phys. Chem. Chem. Phys. accepted for publication (2017).} E. Mátyus, G. Czakó and A. G. Császár, J. Chem. Phys. 130, 134112 (2009). C. Fábri, E. Mátyus and A. G. Császár, J. Chem. Phys. 134, 074105 (2011). O. Akin-Ojo and K. Szalewicz, J. Chem. Phys. 123, 134311 (2005). C. Qu, R. Conte, P. L. Houston and J. M. Bowman, Phys. Chem. Chem. Phys. 17, 8172 (2015).

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Bannwarth, Christoph

2016-08-07

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the wellmore » established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.« less

Density functional theory for polymeric systems in 2D.

PubMed

Słyk, Edyta; Roth, Roland; Bryk, Paweł

2016-06-22

We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT.

Large scale magnetic fields from torsion modes and massive photon inflation

NASA Astrophysics Data System (ADS)

Garcia de Andrade, L. C.

2017-10-01

Previously, Barrow and Tsagas (2008 Phys. Rev. D 77 107302) showed that a slower decay of magnetic fields are present in open Friedmann universes, with traditional Maxwell equations. In their paper magnetic fields of the order of B˜ 10-33~G , which are far below the value required to seed galactic dynamos, were obtained. In this paper, galactic dynamo seeds of the order of B˜ 10-23~G are obtained from massive electrodynamics in an Einstein-Cartan-Proca expanding universe of de Sitter type. Slow decay of magnetic fields in photon-torsion coupling in quantum electrodynamics (Garcia de Andrade 2011 Phys. Lett. B 468 28) have been recently shown by the author Garcia de Andrade (2012 Phys. Lett. B 711 143) to also not be able to seed galactic dynamos. Torsion modes are constrained by the field equations. Spacetime torsion is shown to be explicitly responsible for the slow decay of a cosmic magnetic field. In the absence of massive photon torsion coupling the magnetic field decay is of the order B˜ t-\\frac{3{2}} , when torsion turns on B˜ t-1.2 . The pure massive-photon-torsion contribution amplifies the magnetic field by B_torsion˜ t0.1 which characterizes an extremely slow magnetic dynamo action due to purely torsion gravitational effects. Recently Barrow, Tsagas and Yamamoto (2012 Phys. Rev. D 86 023535) have obtained superadiabatic amplification of B-fields in Friedmann open cosmology which lies within {10-20~G} and 10-12~G which falls very comfortably within the limits to seed galactic dynamos. The are other simple solutions where a B-field decays as B˜ a-1 , a relatively weak photon-torsion coupling approximation. These solutions are obtained for de Sitter and Friedmann metrics. Numerical values as displayed in this new version of the paper specifically for GUT phases of inflation with and without massive photons; without photons we obtain the well known value of GR which is B_GUT˜ 1048~G while for the values with massive photons one obtains B_GUT/γ˜ 10-3.5Gauss . At the present time one obtains B_today≤slant{10-21.6~G} and with massive photons one obtains B_today/γ˜ 10-1.8~G , which is unfortunately much stronger than the value obtained by astronomical observations of 10-9~G .

Development and calibration of a concept inventory to measure introductory college astronomy and physics students' understanding of Newtonian gravity

NASA Astrophysics Data System (ADS)

Williamson, Kathryn Elizabeth

The topic of Newtonian gravity offers a unique vantage point from which to investigate and encourage conceptual change because it is something with which everyone has daily experience, and because it is taught in two courses that reach a wide variety of students - introductory-level college astronomy ("Astro 101") and physics ("Phys 101"). Informed by the constructivist theory of learning, this study characterizes and measures Astro 101 and Phys 101 students' understanding of Newtonian gravity within four conceptual domains - Directionality, Force Law, Independence of Other Forces, and Threshold. A phenomenographic analysis of Astro 101 student-supplied responses to open-ended questions about gravity results in the characterization of students' alternative mental models and misapplications of the scientific model. These student difficulties inform the development of a multiple-choice assessment instrument, the Newtonian Gravity Concept Inventory (NGCI). Classical Test Theory (CTT) statistics, student interviews, and expert review show that the NGCI is a reliable and valid tool for assessing both Astro 101 and Phys 101 students' understanding of gravity. Furthermore, the NGCI can provide extensive and robust information about differences between Astro 101 and Phys 101 students and curricula. Comparing and contrasting the Astro 101 and Phys 101 CTT values and student response patterns shows qualitative differences in each of the four conceptual domains. Additionally, performing an Item Response Theory (IRT) analysis of NGCI student response data calibrates item parameters for all Astro 101 and Phys 101 courses and provides Newtonian gravity ability estimates for each student. Physics students show significantly higher pre-instruction and post-instruction IRT abilities than astronomy students, but they show approximately equal gains. To investigate the differential effect of Astro 101 compared to Phys 101 curricula on students' overall post-instruction Newtonian gravity ability, linear regression models control for student characteristics and classroom dynamics. Results show that differences in post-instruction abilities are most influenced by students' pre-instruction abilities and the level of interactivity in the classroom, rather than the astronomy curriculum compared to the physics curriculum. These analyses show that the NGCI has broad capabilities.

Distribution of transverse chain fluctuations in harmonically confined semiflexible polymers

NASA Astrophysics Data System (ADS)

Sharma, Rati; Cherayil, Binny J.

2012-05-01

Two different experimental studies of polymer dynamics based on single-molecule fluorescence imaging have recently found evidence of heterogeneities in the widths of the putative tubes that surround filaments of F-actin during their motion in concentrated solution. In one [J. Glaser, D. Chakraborty, K. Kroy, I. Lauter, M. Degawa, N. Kirchesner, B. Hoffmann, R. Merkel, and M. Giesen, Phys. Rev. Lett. 105, 037801 (2010)], 10.1103/PhysRevLett.105.037801, the observations were explained in terms of the statistics of a worm-like chain confined to a potential determined self-consistently by a binary collision approximation, and in the other [B. Wang, J. Guan, S. M. Anthony, S. C. Bae, K. S. Schweizer, and S. Granick, Phys. Rev. Lett. 104, 118301 (2010)], 10.1103/PhysRevLett.104.118301, they were explained in terms of the scaling properties of a random fluid of thin rods. In this paper, we show, using an exact path integral calculation, that the distribution of the length-averaged transverse fluctuations of a harmonically confined weakly bendable rod (one possible realization of a semiflexible chain in a tube), is in good qualitative agreement with the experimental data, although it is qualitatively different in analytic structure from the earlier theoretical predictions. We also show that similar path integral techniques can be used to obtain an exact expression for the time correlation function of fluctuations in the tube cross section.

Interaction of Fast Ions with Global Plasma Modes in the C-2 Field Reversed Configuration Experiment

NASA Astrophysics Data System (ADS)

Smirnov, Artem; Dettrick, Sean; Clary, Ryan; Korepanov, Sergey; Thompson, Matthew; Trask, Erik; Tuszewski, Michel

2012-10-01

A high-confinement operating regime [1] with plasma lifetimes significantly exceeding past empirical scaling laws was recently obtained by combining plasma gun edge biasing and tangential Neutral Beam Injection (NBI) in the C-2 field-reversed configuration (FRC) experiment [2, 3]. We present experimental and computational results on the interaction of fast ions with the n=2 rotational and n=1 wobble modes in the C-2 FRC. It is found that the n=2 mode is similar to quadrupole magnetic fields in its detrimental effect on the fast ion transport due to symmetry breaking. The plasma gun generates an inward radial electric field, thus stabilizing the n=2 rotational instability without applying the quadrupole magnetic fields. The resultant FRCs are nearly axisymmetric, which enables fast ion confinement. The NBI further suppresses the n=2 mode, improves the plasma confinement characteristics, and increases the plasma configuration lifetime [4]. The n=1 wobble mode has relatively little effect on the fast ion transport, likely due to the approximate axisymmetry about the displaced plasma column. [4pt] [1] M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012).[0pt] [2] M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010).[0pt] [3] H.Y. Guo et al., Phys. Plasmas 18, 056110 (2011).[0pt] [4] M. Tuszewski et al., Phys. Plasmas 19, 056108 (2012)

A Propagator Expansion Method for Solving Linearized Plasma Kinetic Equations with Collisions.

DTIC Science & Technology

1984-06-25

of the collision frequency. For the linearized Balescu -Lenard collision * operator and for the zero-order distribution function Maxwellian, we obtain...Rev. 94:511. 3. Lenard, A. , and Bernstein, 1. 13. (1958) Phys. Rev. 112:1456. 4. Dougherty, J. P. (1964) Phys. Fluids 7:1788. 5. Balescu , R. (1960...long wavelength limit for the linearized Balescu - Lenard collision operator and for f0 Maxwellian. We obLain the total L damping rate 1 jry which is

Microwave Amplifiers.

DTIC Science & Technology

1988-01-25

Phys. Rev. B , to be published. 17. D. Ahi and S. L. Chuang, Phvs. Rev. B 34, 9034 (1986). 18. I. Suemune, T. Takeoka , M. Yamanichi. and Y. Lee, IEEE J...lifetime which 6,7,8limits the switching speed Recent exnerimental results by T. Takeoka et 8 al. show that a short optical pulse as narrow as 140 ps full...Phys. 22, L22(1983). 7. 1. Suemune, T. Takeoka , M. Yamanishi, and Y. Lee, IEEE J. Quantum Electron. 22, 1900(1986). 8. T. Takeoka , M. Yamanishi, Y

Observation of Nonlinear Transmission Enhancement in Cavities Filled With Nonlinear Organic Materials

DTIC Science & Technology

2008-11-01

carbon nanotubes,” Phys. Rev. Lett. 82, 2548–2551 (1999). 5. M. C. Lacripete, C. Sibillia, S. Paoloni, M. Bertolotti, F. Sarto, and M. Scalora ...nanoparticles,” Opt. Express 13, 867–872 (2005). 9. M. Scalora , J. P. Dowling, C. M. Bowden, and M. J. Bloemer, “Optical limiting and switching of...ultrashort pulses in non- linear photonic band gap material,” Phys. Rev. Lett. 73, 1368–1371 (1994). 10. B. Y. Soon, J. W. Haus, M. Scalora , and C

On boundaries of ping-pong modes in multipacting

NASA Astrophysics Data System (ADS)

Shemelin, Valery

2018-05-01

Multipactor is an avalanche multiplication of the number of electrons in radio-frequency devices due to secondary electron emission. One of the possible modes of this kind of discharge was studied in detail and was named "a ping-pong mode" in a publication by R. A. Kishek [Phys. Rev. Lett. 108, 035003 (2012) and Phys. Plasmas 20, 056702 (2013)]. In the present paper, I show that conditions of stability and cutoff limits are quite different from those derived in the cited papers.

KANTBP 2.0: New version of a program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

NASA Astrophysics Data System (ADS)

Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

2008-11-01

A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the number of differential equations; the number and order of finite elements; the number of hyperradial points; and the number of eigensolutions required. The test run requires 2 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [2] Nature of problem: In the hyperspherical adiabatic approach [3-5], a multidimensional Schrödinger equation for a two-electron system [6] or a hydrogen atom in magnetic field [7-9] is reduced by separating radial coordinate ρ from the angular variables to a system of the second-order ordinary differential equations containing the potential matrix elements and first-derivative coupling terms. The purpose of this paper is to present the finite element method procedure based on the use of high-order accuracy approximations for calculating approximate eigensolutions of the continuum spectrum for such systems of coupled differential equations on finite intervals of the radial variable ρ∈[ρ,ρ]. This approach can be used in the calculations of effects of electron screening on low-energy fusion cross sections [10-12]. Solution method: The boundary problems for the coupled second-order differential equations are solved by the finite element method using high-order accuracy approximations [13]. The generalized algebraic eigenvalue problem AF=EBF with respect to pair unknowns ( E,F) arising after the replacement of the differential problem by the finite-element approximation is solved by the subspace iteration method using the SSPACE program [14]. The generalized algebraic eigenvalue problem (A-EB)F=λDF with respect to pair unknowns ( λ,F) arising after the corresponding replacement of the scattering boundary problem in open channels at fixed energy value, E, is solved by the LDL factorization of symmetric matrix and back-substitution methods using the DECOMP and REDBAK programs, respectively [14]. As a test desk, the program is applied to the calculation of the reaction matrix and corresponding radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field described in [9] on finite intervals of the radial variable ρ∈[ρ,ρ]. For this benchmark model the required analytical expressions for asymptotics of the potential matrix elements and first-derivative coupling terms, and also asymptotics of radial solutions of the boundary problems for coupled differential equations have been produced with help of a MAPLE computer algebra system. Restrictions: The computer memory requirements depend on: the number of differential equations; the number and order of finite elements; the total number of hyperradial points; and the number of eigensolutions required. Restrictions due to dimension sizes may be easily alleviated by altering PARAMETER statements (see Section 3 and [1] for details). The user must also supply subroutine POTCAL for evaluating potential matrix elements. The user should also supply subroutines ASYMEV (when solving the eigenvalue problem) or ASYMS0 and ASYMSC (when solving the scattering problem) which evaluate asymptotics of the radial wave functions at left and right boundary points in case of a boundary condition of the third type for the above problems. Running time: The running time depends critically upon: the number of differential equations; the number and order of finite elements; the total number of hyperradial points on interval [ ρ,ρ]; and the number of eigensolutions required. The test run which accompanies this paper took 2 s without calculation of matrix potentials on the Intel Pentium IV 2.4 GHz. References: [1] O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675; http://cpc.cs.qub.ac.uk/summaries/ADZHv10.html. [2] W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986. [3] J. Macek, J. Phys. B 1 (1968) 831-843. [4] U. Fano, Rep. Progr. Phys. 46 (1983) 97-165. [5] C.D. Lin, Adv. Atom. Mol. Phys. 22 (1986) 77-142. [6] A.G. Abrashkevich, D.G. Abrashkevich, M. Shapiro, Comput. Phys. Commun. 90 (1995) 311-339. [7] M.G. Dimova, M.S. Kaschiev, S.I. Vinitsky, J. Phys. B 38 (2005) 2337-2352. [8] O. Chuluunbaatar, A.A. Gusev, V.L. Derbov, M.S. Kaschiev, L.A. Melnikov, V.V. Serov, S.I. Vinitsky, J. Phys. A 40 (2007) 11485-11524. [9] O. Chuluunbaatar, A.A. Gusev, V.P. Gerdt, V.A. Rostovtsev, S.I. Vinitsky, A.G. Abrashkevich, M.S. Kaschiev, V.V. Serov, Comput. Phys. Commun. 178 (2007) 301 330; http://cpc.cs.qub.ac.uk/summaries/AEAAv10.html. [10] H.J. Assenbaum, K. Langanke, C. Rolfs, Z. Phys. A 327 (1987) 461-468. [11] V. Melezhik, Nucl. Phys. A 550 (1992) 223-234. [12] L. Bracci, G. Fiorentini, V.S. Melezhik, G. Mezzorani, P. Pasini, Phys. Lett. A 153 (1991) 456-460. [13] A.G. Abrashkevich, D.G. Abrashkevich, M.S. Kaschiev, I.V. Puzynin, Comput. Phys. Commun. 85 (1995) 40-64. [14] K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982.

Validity of the site-averaging approximation for modeling the dissociative chemisorption of H{sub 2} on Cu(111) surface: A quantum dynamics study on two potential energy surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Tianhui; Fu, Bina, E-mail: bina@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H., E-mail: bina@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn

A new finding of the site-averaging approximation was recently reported on the dissociative chemisorption of the HCl/DCl+Au(111) surface reaction [T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 139, 184705 (2013); T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 140, 144701 (2014)]. Here, in order to investigate the dependence of new site-averaging approximation on the initial vibrational state of H{sub 2} as well as the PES for the dissociative chemisorption of H{sub 2} on Cu(111) surface at normal incidence, we carried out six-dimensional quantum dynamics calculations using the initial state-selected time-dependent wave packet approach, withmore » H{sub 2} initially in its ground vibrational state and the first vibrational excited state. The corresponding four-dimensional site-specific dissociation probabilities are also calculated with H{sub 2} fixed at bridge, center, and top sites. These calculations are all performed based on two different potential energy surfaces (PESs). It is found that the site-averaging dissociation probability over 15 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability for H{sub 2} (v = 0) and (v = 1) on the two PESs.« less

Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

NASA Astrophysics Data System (ADS)

Kohanoff, Jorge; Pinilla, Carlos; Youngs, Tristan G. A.; Artacho, Emilio; Soler, José M.

2011-10-01

The role of dispersion or van de Waals (VDW) interactions in imidazolium-based room-temperature ionic liquids is studied within the framework of density functional theory, using a recently developed non-empirical functional [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401], as efficiently implemented in the SIESTA code [G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102]. We present results for the equilibrium structure and lattice parameters of several crystalline phases, finding a general improvement with respect to both the local density (LDA) and the generalized gradient approximations (GGA). Similar to other systems characterized by VDW bonding, such as rare gas and benzene dimers as well as solid argon, equilibrium distances and volumes are consistently overestimated by ≈7%, compared to -11% within LDA and 11% within GGA. The intramolecular geometries are retained, while the intermolecular distances and orientations are significantly improved relative to LDA and GGA. The quality is superior to that achieved with tailor-made empirical VDW corrections ad hoc [M. G. Del Pópolo, C. Pinilla, and P. Ballone, J. Chem. Phys. 126, 144705 (2007), 10.1063/1.2715571]. We also analyse the performance of an optimized version of this non-empirical functional, where the screening properties of the exchange have been tuned to reproduce high-level quantum chemical calculations [J. Klimes, D. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 074203 (2010), 10.1088/0953-8984/22/7/074203]. The results for solids are even better with volumes and geometries reproduced within 2% of experimental data. We provide some insight into the issue of polymorphism of [bmim][Cl] crystals, and we present results for the geometry and energetics of [bmim][Tf] and [mmim][Cl] neutral and charged clusters, which validate the use of empirical force fields.

Closed-form analytical solutions of high-temperature heat pipe startup and frozen startup limitation

NASA Technical Reports Server (NTRS)

Cao, Y.; Faghri, A.

1992-01-01

Previous numerical and experimental studies indicate that the high-temperature heat pipe startup process is characterized by a moving hot zone with relatively sharp fronts. Based on the above observation, a flat-front model for an approximate analytical solution is proposed. A closed-form solution related to the temperature distribution in the hot zone and the hot zone length as a function of time are obtained. The analytical results agree well with the corresponding experimental data, and provide a quick prediction method for the heat pipe startup performance. Finally, a heat pipe limitation related to the frozen startup process is identified, and an explicit criterion for the high-temperature heat pipe startup is derived. The frozen startup limit identified in this paper provides a fundamental guidance for high-temperature heat pipe design.

Analytical approximation of the InGaZnO thin-film transistors surface potential

NASA Astrophysics Data System (ADS)

Colalongo, Luigi

2016-10-01

Surface-potential-based mathematical models are among the most accurate and physically based compact models of thin-film transistors, and in turn of indium gallium zinc oxide TFTs, available today. However, the need of iterative computations of the surface potential limits their computational efficiency and diffusion in CAD applications. The existing closed-form approximations of the surface potential are based on regional approximations and empirical smoothing functions that could result not accurate enough in particular to model transconductances and transcapacitances. In this work we present an extremely accurate (in the range of nV) and computationally efficient non-iterative approximation of the surface potential that can serve as a basis for advanced surface-potential-based indium gallium zinc oxide TFTs models.

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

NASA Astrophysics Data System (ADS)

Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

2018-03-01

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

DOE Office of Scientific and Technical Information (OSTI.GOV)

S. Brunner; E. Valeo

Simulations of electron transport are carried out by solving the Fokker-Planck equation in the diffusive approximation. The system of a single laser hot spot, with open boundary conditions, is systematically studied by performing a scan over a wide range of the two relevant parameters: (1) Ratio of the stopping length over the width of the hot spot. (2) Relative importance of the heating through inverse Bremsstrahlung compared to the thermalization through self-collisions. As for uniform illumination [J.P. Matte et al., Plasma Phys. Controlled Fusion 30 (1988) 1665], the bulk of the velocity distribution functions (VDFs) present a super-Gaussian dependence. However,more » as a result of spatial transport, the tails are observed to be well represented by a Maxwellian. A similar dependence of the distributions is also found for multiple hot spot systems. For its relevance with respect to stimulated Raman scattering, the linear Landau damping of the electron plasma wave is estimated for such VD Fs. Finally, the nonlinear Fokker-Planck simulations of the single laser hot spot system are also compared to the results obtained with the linear non-local hydrodynamic approach [A.V. Brantov et al., Phys. Plasmas 5 (1998) 2742], thus providing a quantitative limit to the latter method: The hydrodynamic approach presents more than 10% inaccuracy in the presence of temperature variations of the order delta T/T greater than or equal to 1%, and similar levels of deformation of the Gaussian shape of the Maxwellian background.« less

Third Bose fugacity coefficient in one dimension, as a function of asymptotic quantities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Amaya-Tapia, A., E-mail: jano@fis.unam.mx; Larsen, S.Y.; Lassaut, M.

2011-02-15

In one of the very few exact quantum mechanical calculations of fugacity coefficients, [L.R. Dodd, A.M. Gibbs. J. Math. Phys. 15 (1974) 41] obtained b{sub 2} and b{sub 3} for a one dimensional Bose gas, subject to repulsive delta-function interactions, by direct integration of the wave functions. For b{sub 2}, we have shown [A. Amaya-Tapia, S.Y. Larsen, M. Lassaut. Mol. Phys. 103 (2005) 1301-1306. < (arXiv:physics/0405150)>] that Dodd and Gibbs' result can be obtained from a phase shift formalism, if one also includes the contribution of oscillating terms, usually contributing only in one dimension. Now, we develop an exact expressionmore » for b{sub 3}-b{sub 3}{sup 0} (where b{sub 3}{sup 0} is the free particle fugacity coefficient) in terms of sums and differences of three-body eigenphase shifts. Further, we show that if we obtain these eigenphase shifts in a Distorted-Born approximation, then, to first order, we reproduce the leading low temperature behaviour, obtained from an expansion of the twofold integral of Dodd and Gibbs. The contributions of the oscillating terms cancel. The formalism that we propose is not limited to one dimension, but seeks to provide a general method to obtain virial coefficients, fugacity coefficients, in terms of asymptotic quantities. The exact one dimensional results allow us to confirm the validity of our approach in this domain.« less

Segmental front line dynamics of randomly pinned ferroelastic domain walls

NASA Astrophysics Data System (ADS)

Puchberger, S.; Soprunyuk, V.; Schranz, W.; Carpenter, M. A.

2018-01-01

Dynamic mechanical analysis (DMA) measurements as a function of temperature, frequency, and dynamic force amplitude are used to perform a detailed study of the domain wall motion in LaAlO3. In previous DMA measurements Harrison et al. [Phys. Rev. B 69, 144101 (2004), 10.1103/PhysRevB.69.144101] found evidence for dynamic phase transitions of ferroelastic domain walls in LaAlO3. In the present work we focus on the creep-to-relaxation region of domain wall motion using two complementary methods. We determine, in addition to dynamic susceptibility data, waiting time distributions of strain jerks during slowly increasing stress. These strain jerks, which result from self-similar avalanches close to the depinning threshold, follow a power-law behavior with an energy exponent ɛ =1.7 ±0.1 . Also, the distribution of waiting times between events follows a power law N (tw) ∝tw-(n +1 ) with an exponent n =0.9 , which transforms to a power law of susceptibility S (ω ) ∝ω-n . The present dynamic susceptibility data can be well fitted with a power law, with the same exponent (n =0.9 ) up to a characteristic frequency ω ≈ω* , where a crossover from stochastic DW motion to the pinned regime is well described using the scaling function of Fedorenko et al. [Phys. Rev. B 70, 224104 (2004), 10.1103/PhysRevB.70.224104].

Gravity Effects in Diffusive Coarsening of Bubble Lattices: von Neumann's Law

NASA Technical Reports Server (NTRS)

Noever, David A.

2000-01-01

von Neumann modelled the evolution of two-dimensional soap froths as a purely diffusive phenomenon; the area growth of a given cell was found to depend only on the geometry of the bubble lattice. In the model, hexagons are stable, pentagons shrink and heptagons grow. The simplest equivalent to the area growth law is / approximately t(sub beta). The result depends on assuming (1) an incompressible gas; (2) bubble walls which meet at 120 deg and (3) constant wall thickness and curvature. Each assumption is borne out in experiments except the last one: bubble wall thickness between connecting cells varies in unit gravity because of gravity drainage. The bottom part of the soap membrane is thickened, the top part is thinned, such that gas diffusion across the membrane shows a complex dependence on gravity. As a result, experimental tests of von Neumann's law have been influenced by effects of gravity; fluid behavior along cell borders can give non-uniform wall thicknesses and thus alter the effective area and gas diffusion rates between adjacent bubbles. For area plotted as a function of time, Glazier (J.A. Glazier, S.P. Gross, and I. Stavans, Phys. Rev. A. 36, 306 (1987); J. Stavans, J.A, Glazier, Phys. Rev. Lett. 62, 1318 (1989).) suggest that in some cases their failure to observe von Neumann's predicted growth exponent ((sup beta)theor(sup =1; beta)exp(sup =0.70 + 0.10)) may have been the result of such "fluid drainage onto the lower glass plate". Additional experiments which varied plate spacing gave different beta exponents in a fashion consistent with this suggestion. During preliminary long duration experiments (approximately 100 h) aboard Spacelab-J, a low-gravity test of froth coarsening has examined (1) power law scaling of von Neumann's law (beta values) in the appropriate diffusive limits; (2) new bubble lattice dynamics such as greater fluid wetting behavior on froth membranes in low gravity; and (3) explicit relations for the gravity dependence of the second moment (or disorder parameter) governing the geometric spread in cell-sidedness around the mean of perfect hexagonal filling. By reducing the gravity-induced distortion in lattice wall thickness, the diffusion-limited regime of bubble coarsening becomes available for performing critical tests of network dynamics.

Normal Modes of Magnetized Finite Two-Dimensional Yukawa Crystals

NASA Astrophysics Data System (ADS)

Marleau, Gabriel-Dominique; Kaehlert, Hanno; Bonitz, Michael

2009-11-01

The normal modes of a finite two-dimensional dusty plasma in an isotropic parabolic confinement, including the simultaneous effects of friction and an external magnetic field, are studied. The ground states are found from molecular dynamics simulations with simulated annealing, and the influence of screening, friction, and magnetic field on the mode frequencies is investigated in detail. The two-particle problem is solved analytically and the limiting cases of weak and strong magnetic fields are discussed.[4pt] [1] C. Henning, H. K"ahlert, P. Ludwig, A. Melzer, and M.Bonitz. J. Phys. A 42, 214023 (2009)[2] B. Farokhi, M. Shahmansouri, and P. K. Shukla. Phys.Plasmas 16, 063703 (2009)[3] L. Cândido, J.-P. Rino, N. Studart, and F. M. Peeters. J. Phys.: Condens. Matter 10, 11627--11644 (1998)

Second quantization of a covariant relativistic spacetime string in Steuckelberg-Horwitz-Piron theory

NASA Astrophysics Data System (ADS)

Suleymanov, Michael; Horwitz, Lawrence; Yahalom, Asher

2017-06-01

A relativistic 4D string is described in the framework of the covariant quantum theory first introduced by Stueckelberg [ Helv. Phys. Acta 14, 588 (1941)], and further developed by Horwitz and Piron [ Helv. Phys. Acta 46, 316 (1973)], and discussed at length in the book of Horwitz [Relativistic Quantum Mechanics, Springer (2015)]. We describe the space-time string using the solutions of relativistic harmonic oscillator [ J. Math. Phys. 30, 66 (1989)]. We first study the problem of the discrete string, both classically and quantum mechanically, and then turn to a study of the continuum limit, which contains a basically new formalism for the quantization of an extended system. The mass and energy spectrum are derived. Some comparison is made with known string models.

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pastorczak, Ewa; Pernal, Katarzyna, E-mail: pernalk@gmail.com

2014-05-14

Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introducedmore » by Nagy [J. Phys. B 34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF – ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional.« less

Level-Set Variational Implicit-Solvent Modeling of Biomolecules with the Coulomb-Field Approximation

PubMed Central

2011-01-01

Central in the variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett.2006, 96, 087802 and J. Chem. Phys.2006, 124, 084905] of molecular solvation is a mean-field free-energy functional of all possible solute–solvent interfaces or dielectric boundaries. Such a functional can be minimized numerically by a level-set method to determine stable equilibrium conformations and solvation free energies. Applications to nonpolar systems have shown that the level-set VISM is efficient and leads to qualitatively and often quantitatively correct results. In particular, it is capable of capturing capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics (MD) simulations. In this work, we introduce into the VISM the Coulomb-field approximation of the electrostatic free energy. Such an approximation is a volume integral over an arbitrary shaped solvent region, requiring no solutions to any partial differential equations. With this approximation, we obtain the effective boundary force and use it as the “normal velocity” in the level-set relaxation. We test the new approach by calculating solvation free energies and potentials of mean force for small and large molecules, including the two-domain protein BphC. Our results reveal the importance of coupling polar and nonpolar interactions in the underlying molecular systems. In particular, dehydration near the domain interface of BphC subunits is found to be highly sensitive to local electrostatic potentials as seen in previous MD simulations. This is a first step toward capturing the complex protein dehydration process by an implicit-solvent approach. PMID:22346739

Application of P-wave hybrid theory to the scattering of electrons from He+ and resonances in He and H-

NASA Astrophysics Data System (ADS)

Bhatia, A. K.

2012-09-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Bhatia, Phys. Rev. A10.1103/PhysRevA.85.052708 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schrödinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-range-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A10.1103/PhysRevA.69.032714 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have also been calculated and compared with the results obtained using the Feshbach projection operator formalism [Bhatia and Temkin, Phys. Rev. A10.1103/PhysRevA.11.2018 11, 2018 (1975)] and also with the results of other calculations. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states, and the continuum in which these resonances are embedded.

Do cosmological data rule out f (R ) with w ≠-1 ?

NASA Astrophysics Data System (ADS)

Battye, Richard A.; Bolliet, Boris; Pace, Francesco

2018-05-01

We review the equation of state (EoS) approach to dark sector perturbations and apply it to f (R ) gravity models of dark energy. We show that the EoS approach is numerically stable and use it to set observational constraints on designer models. Within the EoS approach we build an analytical understanding of the dynamics of cosmological perturbations for the designer class of f (R ) gravity models, characterized by the parameter B0 and the background equation of state of dark energy w . When we use the Planck cosmic microwave background temperature anisotropy, polarization, and lensing data as well as the baryonic acoustic oscillation data from SDSS and WiggleZ, we find B0<0.006 (95% C.L.) for the designer models with w =-1 . Furthermore, we find B0<0.0045 and |w +1 |<0.002 (95% C.L.) for the designer models with w ≠-1 . Previous analyses found similar results for designer and Hu-Sawicki f (R ) gravity models using the effective field theory approach [Raveri et al., Phys. Rev. D 90, 043513 (2014), 10.1103/PhysRevD.90.043513; Hu et al., Mon. Not. R. Astron. Soc. 459, 3880 (2016), 10.1093/mnras/stw775]; therefore this hints for the fact that generic f (R ) models with w ≠-1 can be tightly constrained by current cosmological data, complementary to solar system tests [Brax et al., Phys. Rev. D 78, 104021 (2008), 10.1103/PhysRevD.78.104021; Faulkner et al., Phys. Rev. D 76, 063505 (2007), 10.1103/PhysRevD.76.063505]. When compared to a w CDM fluid with the same sound speed, we find that the equation of state for f (R ) models is better constrained to be close to -1 by about an order of magnitude, due to the strong dependence of the perturbations on w .

Dynamic Kerr effect in a strong uniform AC electric field for interacting polar and polarizable molecules in the mean field approximation

NASA Astrophysics Data System (ADS)

Deshmukh, Snehal D.; Déjardin, Pierre-Michel; Kalmykov, Yuri P.

2017-09-01

Analytical formulas for the electric birefringence response of interacting polar and anisotropically polarizable molecules due to a uniform alternating electric field are derived using Berne's forced rotational diffusion model [B. J. Berne, J. Chem. Phys. 62, 1154 (1975)] in the nonlinear version described by Warchol and Vaughan [J. Chem. Phys. 71, 502 (1979)]. It is found for noninteracting molecules that the signal consists of a frequency-dependent DC component superimposed on an oscillatory part with a frequency twice that of the AC driving field. However, unlike noninteracting molecules, the AC part strongly deviates from its dilute counterpart. This suggests a possible way of motivating new experimental studies of intermolecular interactions involving electro-optical methods and complementary nonlinear dielectric relaxation experiments.

Electron-electron interactions in doped graphene sheets

NASA Astrophysics Data System (ADS)

Polini, Marco

2012-02-01

In this talk I will review some of the most important electronic properties of graphene. I will first discuss the appearance of plasmaron satellite bands in both angle-resolved photoemission [1] and STM spectra [2,3], emphasizing the important role of the sublattice pseudospin degree of freedom. I will then illustrate some unusual features, which appear only beyond the widely used Random Phase Approximation, characterizing plasmons and Drude weight of the electron gas in this material [4].[4pt] [1] A. Bostwick et al., Science 328, 999 (2010).[0pt] [2] V.W. Brar et al., Phys. Rev. Lett. 104, 036805 (2010).[0pt] [3] A. Principi, M. Polini, and A.H. MacDonald, to be submitted[0pt] [4] S.H. Abedinpour et al., Phys. Rev. B 84, 045429 (2011).

Some properties of Stark states of hydrogenic atoms and ions

NASA Astrophysics Data System (ADS)

Hey, J. D.

2007-10-01

The motivation for this work is the problem of providing accurate values of the atomic transition matrix elements for the Stark components of Rydberg Rydberg transitions in atomic hydrogen and hydrogenic ions, for use in spectral line broadening calculations applicable to cool, low-density plasmas, such as those found in H II regions. Since conventional methods of calculating these transition matrix elements cannot be used for the high principal quantum numbers now easily attained in radio astronomical spectra, we attempt to show that the recurrence relation (ladder operator) method recently employed by Watson (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1889 97) and Hey (2006 J. Phys. B: At. Mol. Opt. Phys. 39 2641 64) can be taken over into the parabolic coordinate system used to describe the Stark states of the atomic (ionic) radiators. The present method is therefore suggested as potentially useful for extending the work of Griem (1967 Astrophys. J. 148 547 58, 2005 Astrophys. J. 620 L133 4), Watson (2006), Stambulchik et al (2007 Phys. Rev. E 75 016401(9 pp) on Stark broadening in transitions between states of high principal quantum number, to physical conditions where the binary, impact approximation is no longer strictly applicable to both electron and ion perturbers. Another possible field of application is the study of Stark mixing transitions in 'ultracold' Rydberg atoms perturbed by long-range interactions with slow atoms and ions. Preparatory to the derivation of recurrence relations for states of different principal quantum number, a number of properties and recurrence relations are also found for states of identical principal quantum number, including the analogue in parabolic coordinates to the relations of Pasternack (1937 Proc. Natl Acad. Sci. USA 23 91 4, 250) in spherical polar coordinates.

Stereo-selective partitioning of translation-to-internal energy conversion in gas ensembles

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCaffery, Anthony J., E-mail: A.J.McCaffery@sussex.ac.uk

2014-11-07

A recent computational study of translation-to-internal energy transfer to H{sub 2} (v = 0,j = 0), hereinafter denoted H{sub 2} (0;0), in a bath of H atoms [A. J. McCaffery and R. J. Marsh, J. Chem. Phys. 139, 234310 (2013)] revealed an unexpected energy partitioning in which the H{sub 2} vibrational temperature greatly exceeds that of rotation. This occurs despite rotation and vibration distributions being close to Boltzmann from early in ensemble evolution. In this work, the study is extended to include H{sub 2} (0;0), O{sub 2} (0;0), and HF (0;0) in a wide range of atomic bath gases comprisingmore » some 22 ensembles in all. Translation-to-internal energy conversion in the systems studied was found to be relatively inefficient, falling approximately with (√μ′){sup −1} as bath gas mass increases, where μ′ is the reduced mass of the diatomic–bath gas pair. In all 22 systems studied, T{sub v} exceeds T{sub r} – by a factor > 4 for some pairs. Analysis of the constraints that influence (0;0) → (1;j) excitation for each diatomic–atom pair in momentum–angular momentum space demonstrates that a vibrational preference results from energy constraints that limit permitted collision trajectories to those of low effective impact parameter, i.e., to those that are axial or near axial on impact with the Newton surface. This implies that a steric constraint is an inherent feature of vibration-rotation excitation and arises because momentum and energy barriers must be overcome before rotational states may be populated in the higher vibrational level.« less

Effects of Ion-ion Collisions and Inhomogeneity in Two-dimensional Simulations of Stimulated Brillouin Backscattering*

NASA Astrophysics Data System (ADS)

Cohen, B. I.

2005-10-01

Two-dimensional simulations of stimulated Brillouin backscattering (SBBS) with the BZOHAR^1 code have been extended to include ion-ion collisions and spatial nonuniformity in the mean ion flow. BZOHAR hybrid simulations (particle-in-cell kinetic ions and Boltzmann fluid electrons) have shown^2 that SBBS saturation is dominated by ion trapping effects and secondary instability of the primary ion wave (decay into subharmonic ion waves and ion quasi-modes). Here we address the effects of ion collisions^3 on SBBS saturation and employ the efficient Langevin ion collision algorithm of Ref. 4 and the Fokker-Planck collision operator of Ref. 5. We also report simulations of SBBS with a linear gradient in the mean ion drift, which in conjunction with the nonlinear frequency shift due to ion trapping can introduce auto-resonance effects that may enhance reflectivities.^6 For SBBS in a high-gain limit with ion collisions or inhomogeneity, we find that ion trapping and secondary ion wave instabilities are robust saturation mechanisms. *Work performed for US DOE by UC LLNL under Contr. W-7405-ENG-48. ^1B.I. Cohen, et al., Phys. Plasmas 4, 956 (1997). ^2B.I. Cohen, et al., Phys. Plasmas, 12, 052703 (2005),. ^ 3P.W. Rambo, et al., Phys. Rev. Lett. 79, 83 (1997). ^ 4M.E. Jones, et al., J. Comp. Phys. 123, 169, (1996). ^ 5W. M. Manheimer, et al., J. Comp. Phys. 138, 563 (1997). ^ 6E.A. Williams, et al., Phys. Plasmas 11, 231 (2004).

Proposed differential-frequency-readout system by hysteretic Josephson junctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, L.Z.; Duncan, R.V.

1992-10-01

The Josephson relation {ital V}={ital nh}{nu}/2{ital e} has been verified experimentally to 3 parts in 10{sup 19} (A. K. Jain, J. E. Lukens, and J.-S. Tsai, Phys. Rev. Lett. 58, 1165 (1987)). Motivated by this result, we propose a differential-frequency-readout system by two sets of hysteretic Josephson junctions rf biased at millimeter wavelengths. Because of the Josephson relation, the proposed differential-frequency-readout system is not limited by photon fluctuation, which limits most photon-detection schemes. In the context of the Stewart-McCumber model (W. C. Stewart, Appl. Phys. Lett. 12, 277 (1968); D. E. McCumber, J. Appl. Phys. 39, 3113 (1968)) of Josephsonmore » junctions, we show theoretically that the differential frequency of the two milliwave biases can be read out by the proposed system to unprecedented accuracy. The stability of the readout scheme is also discussed. The measurement uncertainty of the readout system resulting from the intrinsic thermal noise in the hysteretic junctions is shown to be insignificant. The study of two single junctions can be extended to two sets of Josephson junctions connected in series (series array) in this measurement scheme provided that junctions are separated by at least 10 {mu}m (D. W. Jillie, J. E. Lukens, and Y. H. Kao, Phys. Rev. Lett. 38, 915 (1977)). The sensitivity for the differential frequency detection may be increased by biasing both series arrays to a higher constant-voltage step.« less

Polymer extension under flow: Some statistical properties of the work distribution function

NASA Astrophysics Data System (ADS)

Ghosal, Aishani; Cherayil, Binny J.

2016-11-01

In an extension of earlier studies from this group on the application of the Jarzynski equality to the determination of the elastic properties of a finitely extensible Rouse model of polymers under flow [A. Ghosal and B. J. Cherayil, J. Chem. Phys. 144, 214902 (2016)], we derive several new theoretical results in this paper on the nature of the distribution function P (w ) that governs the long-time limit t >>1 of the fluctuations in the work w performed by the polymer during flow-induced stretching. In particular, we show that an expression for the average of the nth power of the work, ⟨wn(t ) ⟩ , can be obtained in closed form in this limit, making it possible to exactly calculate three important statistical measures of P (w ) : the mean μ, the skewness γ1, and the kurtosis γ2 (apart from the variance σ2). We find, for instance, that to leading order in t, the mean grows linearly with t at a constant value of the dimensionless flow rate Wi and that the slope of the μ -t curve increases with increasing Wi. These observations are in complete qualitative agreement with data from Brownian dynamics simulations of flow-driven double-stranded DNA by Latinwo and Schroeder [Macromolecules 46, 8345 (2013)]. We also find that the skewness γ1 exhibits an interesting inversion of sign as a function of Wi, starting off at positive values at low Wi and changing to negative values at larger Wi. The inversion takes place in the vicinity of what we interpret as a coil-stretch transition. Again, the finding exactly reproduces behavior seen in other numerical and experimental work by the above group Latinwo et al. [J. Chem. Phys. 141, 174903 (2014)]. Additionally, at essentially the same value of Wi at which this sign inversion takes place, we observe that the kurtosis reaches a minimum, close to 1, providing further evidence of the existence of a coil-stretch transition at this location. Our calculations reproduce another numerical finding: a power law dependence on Wi of the rate of work production that is characterized by two distinct regimes, one lying below the putative coil-stretch transition, where the exponent assumes one value, and the other above, where it assumes a second.

Stalling of Helicopter Blades

NASA Technical Reports Server (NTRS)

Gustafson, F B; Myers, G C , Jr

1946-01-01

Theoretical studies have predicted that operation of helicopter rotor beyond certain combinations of thrust, forward speed, and rotational speed might be prevented by rapidly increasing stalling of the retreating blade. The same studies also indicate that the efficiency of the rotor will increase until these limits are reached or closely approached, so that it is desirable to design helicopter rotors for operation close to the limits imposed by blade stalling. Inasmuch as the theoretical predictions of blade stalling involve numerous approximations and assumptions, an experimental investigation was needed to determine whether, in actual practice, the stall did occur and spread as predicted and to establish the amount of stalling that could be present without severe vibration or control difficulties being introduced. This report presents the results of such an investigation.

Electrohydrodynamic Quincke rotation of a prolate ellipsoid

NASA Astrophysics Data System (ADS)

Brosseau, Quentin; Hickey, Gregory; Vlahovska, Petia M.

2017-01-01

We study experimentally the occurrence of spontaneous spinning (Quincke rotation) of an ellipsoid in a uniform direct current (dc) electric field. For an ellipsoid suspended in an unbounded fluid, we find two stable states characterized by the orientation of the ellipsoid long axis relative to the applied electric field: spinless (parallel) and spinning (perpendicular). The phase diagram of ellipsoid behavior as a function of field strength and aspect ratio is in close agreement with the theory of Cēbers et al. [Phys. Rev. E 63, 016301 (2000)], 10.1103/PhysRevE.63.016301. We also investigate the dynamics of the ellipsoidal Quincke rotor resting on a planar surface with normal perpendicular to the field direction. We find behaviors, such as swinging (long axis oscillating around the applied field direction) and tumbling, due to the confinement.

Dinitrogen Difluoride Chemistry. Improved Synthesis of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9 High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F+, and Mechanism of the trans-cis Isomerization of N2F2 (Preprint)

DTIC Science & Technology

2010-05-01

measurements of Pankratov and Sokolov who found that within experimental error this value was close to zero.48 We note that the current calculations are...Z. Chem. Phys. Lett. 1977, 50, 418. 9. Christe, K. O.; Wilson, R. D.; Wilson, W. W.; Bau, R.; Sukumar, S.; Dixon, D. A. J. Am. Chem. Soc. 1991 , 113...Phys. Chem. Ref. Data, Mono. 9, Suppl. 1 (1998). 48. Pankratov , A. V.; Sokolov, O. M. Russ. J. Inorg. Chem. 1966, 11, 943. 49. Christe, K. O

Analysis of nonlocal phonon thermal conductivity simulations showing the ballistic to diffusive crossover

NASA Astrophysics Data System (ADS)

Allen, Philip B.

2018-04-01

Simulations [e.g., X. W. Zhou et al., Phys. Rev. B 79, 115201 (2009), 10.1103/PhysRevB.79.115201] show nonlocal effects of the ballistic/diffusive crossover. The local temperature has nonlinear spatial variation not contained in the local Fourier law j ⃗(r ⃗) =-κ ∇ ⃗T (r ⃗) . The heat current j ⃗(r ⃗) depends not just on the local temperature gradient ∇ ⃗T (r ⃗) but also on temperatures at points r⃗' within phonon mean free paths, which can be micrometers long. This paper uses the Peierls-Boltzmann transport theory in nonlocal form to analyze the spatial variation Δ T (r ⃗) . The relaxation-time approximation (RTA) is used because the full solution is very challenging. Improved methods of extrapolation to obtain the bulk thermal conductivity κ are proposed. Callaway invented an approximate method of correcting RTA for the q ⃗ (phonon wave vector or crystal momentum) conservation of N (Normal as opposed to Umklapp) anharmonic collisions. This method is generalized to the nonlocal case where κ (k ⃗) depends on the wave vector of the current j ⃗(k ⃗) and temperature gradient i k ⃗Δ T (k ⃗) .

Generalized Kubo formulas for the transport properties of incommensurate 2D atomic heterostructures

NASA Astrophysics Data System (ADS)

Cancès, Eric; Cazeaux, Paul; Luskin, Mitchell

2017-06-01

We give an exact formulation for the transport coefficients of incommensurate two-dimensional atomic multilayer systems in the tight-binding approximation. This formulation is based upon the C* algebra framework introduced by Bellissard and collaborators [Coherent and Dissipative Transport in Aperiodic Solids, Lecture Notes in Physics (Springer, 2003), Vol. 597, pp. 413-486 and J. Math. Phys. 35(10), 5373-5451 (1994)] to study aperiodic solids (disordered crystals, quasicrystals, and amorphous materials), notably in the presence of magnetic fields (quantum Hall effect). We also present numerical approximations and test our methods on a one-dimensional incommensurate bilayer system.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures.

PubMed

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

2018-04-01

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)PRBMDO0163-182910.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S=1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

NASA Astrophysics Data System (ADS)

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

2018-04-01

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003), 10.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013), 10.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S =1 /2 , we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

An iterative algorithm for determining depth profiles of collection probability by electron-beam-induced current

NASA Astrophysics Data System (ADS)

Konovalov, Igor; Breitenstein, Otwin

2001-01-01

An iterative algorithm for the derivation of depth profiles of the minority carrier collection probability in a semiconductor with or without a coating on the top is presented using energy-resolved electron-beam-induced current measurements in planar geometry. The calculation is based on the depth-dose function of Everhart and Hoff (Everhart T E and Hoff P H 1971 J. Appl. Phys. 42 5837) and on the penetration-range function of Kanaya and Okayama (Kanaya K and Okayama S 1972 J. Phys. D: Appl. Phys. 5 43) or on that of Fitting (Fitting H-J 1974 Phys. Status Solidi/ a 26 525). It can also be performed with any other depth-dose functions. Using this algorithm does not require us to make any assumptions on the shape of the collection profile within the depth of interest. The influence of an absorbing top contact and/or a limited thickness of the semiconductor layer appear in the result, but can also be taken explicitly into account. Examples using silicon and CIS solar cells as well as a GaAs LED are presented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reppert, Mike; Kell, Adam; Pruitt, Thomas

The vibrational spectral density is an important physical parameter needed to describe both linear and non-linear spectra of multi-chromophore systems such as photosynthetic complexes. Low-temperature techniques such as hole burning (HB) and fluorescence line narrowing are commonly used to extract the spectral density for a given electronic transition from experimental data. We report here that the lineshape function formula reported by Hayes et al. [J. Phys. Chem. 98, 7337 (1994)] in the mean-phonon approximation and frequently applied to analyzing HB data contains inconsistencies in notation, leading to essentially incorrect expressions in cases of moderate and strong electron-phonon (el-ph) coupling strengths.more » A corrected lineshape function L(ω) is given that retains the computational and intuitive advantages of the expression of Hayes et al. [J. Phys. Chem. 98, 7337 (1994)]. Although the corrected lineshape function could be used in modeling studies of various optical spectra, we suggest that it is better to calculate the lineshape function numerically, without introducing the mean-phonon approximation. New theoretical fits of the P870 and P960 absorption bands and frequency-dependent resonant HB spectra of Rb. sphaeroides and Rps. viridis reaction centers are provided as examples to demonstrate the importance of correct lineshape expressions. Comparison with the previously determined el-ph coupling parameters [Johnson et al., J. Phys. Chem. 94, 5849 (1990); Lyle et al., ibid. 97, 6924 (1993); Reddy et al., ibid. 97, 6934 (1993)] is also provided. The new fits lead to modified el-ph coupling strengths and different frequencies of the special pair marker mode, ω{sub sp}, for Rb. sphaeroides that could be used in the future for more advanced calculations of absorption and HB spectra obtained for various bacterial reaction centers.« less

Inhomogeneous Heisenberg spin chain and quantum vortex filament as non-holonomically deformed NLS systems

NASA Astrophysics Data System (ADS)

Abhinav, Kumar; Guha, Partha

2018-03-01

Through the Hasimoto map, various dynamical systems can be mapped to different integrodifferential generalizations of Nonlinear Schrödinger (NLS) family of equations some of which are known to be integrable. Two such continuum limits, corresponding to the inhomogeneous XXX Heisenberg spin chain [J. Phys. C 15, L1305 (1982)] and that of a thin vortex filament moving in a superfluid with drag [Eur. Phys. J. B 86, 275 (2013) 86; Phys. Rev. E 91, 053201 (2015)], are shown to be particular non-holonomic deformations (NHDs) of the standard NLS system involving generalized parameterizations. Crucially, such NHDs of the NLS system are restricted to specific spectral orders that exactly complements NHDs of the original physical systems. The specific non-holonomic constraints associated with these integrodifferential generalizations additionally posses distinct semi-classical signature.

Smoothing of Gaussian quantum dynamics for force detection

NASA Astrophysics Data System (ADS)

Huang, Zhishen; Sarovar, Mohan

2018-04-01

Building on recent work by Gammelmark et al. [Phys. Rev. Lett. 111, 160401 (2013), 10.1103/PhysRevLett.111.160401] we develop a formalism for prediction and retrodiction of Gaussian quantum systems undergoing continuous measurements. We apply the resulting formalism to study the advantage of incorporating a full measurement record and retrodiction for impulselike force detection and accelerometry. We find that using retrodiction can only increase accuracy in a limited parameter regime, but that the reduction in estimation noise that it yields results in better detection of impulselike forces.

Work distributions of one-dimensional fermions and bosons with dual contact interactions

NASA Astrophysics Data System (ADS)

Wang, Bin; Zhang, Jingning; Quan, H. T.

2018-05-01

We extend the well-known static duality [M. Girardeau, J. Math. Phys. 1, 516 (1960), 10.1063/1.1703687; T. Cheon and T. Shigehara, Phys. Rev. Lett. 82, 2536 (1999), 10.1103/PhysRevLett.82.2536] between one-dimensional (1D) bosons and 1D fermions to the dynamical version. By utilizing this dynamical duality, we find the duality of nonequilibrium work distributions between interacting 1D bosonic (Lieb-Liniger model) and 1D fermionic (Cheon-Shigehara model) systems with dual contact interactions. As a special case, the work distribution of the Tonks-Girardeau gas is identical to that of 1D noninteracting fermionic system even though their momentum distributions are significantly different. In the classical limit, the work distributions of Lieb-Liniger models (Cheon-Shigehara models) with arbitrary coupling strength converge to that of the 1D noninteracting distinguishable particles, although their elementary excitations (quasiparticles) obey different statistics, e.g., the Bose-Einstein, the Fermi-Dirac, and the fractional statistics. We also present numerical results of the work distributions of Lieb-Liniger model with various coupling strengths, which demonstrate the convergence of work distributions in the classical limit.

Exact static solutions for discrete phi4 models free of the Peierls-Nabarro barrier: discretized first-integral approach.

PubMed

Dmitriev, S V; Kevrekidis, P G; Yoshikawa, N; Frantzeskakis, D J

2006-10-01

We propose a generalization of the discrete Klein-Gordon models free of the Peierls-Nabarro barrier derived in Spreight [Nonlinearity 12, 1373 (1999)] and Barashenkov [Phys. Rev. E 72, 035602(R) (2005)], such that they support not only kinks but a one-parameter set of exact static solutions. These solutions can be obtained iteratively from a two-point nonlinear map whose role is played by the discretized first integral of the static Klein-Gordon field, as suggested by Dmitriev [J. Phys. A 38, 7617 (2005)]. We then discuss some discrete phi4 models free of the Peierls-Nabarro barrier and identify for them the full space of available static solutions, including those derived recently by Cooper [Phys. Rev. E 72, 036605 (2005)] but not limited to them. These findings are also relevant to standing wave solutions of discrete nonlinear Schrödinger models. We also study stability of the obtained solutions. As an interesting aside, we derive the list of solutions to the continuum phi4 equation that fill the entire two-dimensional space of parameters obtained as the continuum limit of the corresponding space of the discrete models.

Using astrophysical jets for establishing an upper limit for the photon mass

NASA Astrophysics Data System (ADS)

Ryutov, D. D.

2004-11-01

Finite photon mass is compatible with general principles of the relativity theory; how small it (the mass) actually is has to be established experimentally. The presently accepted upper limit [1], E-22 of the electron mass, is established [2] based on the observations of the Solar wind. This estimate corresponds to the photon Compton length of L=3E6 km. I discuss possible ways of improving this estimate based on the properties of those of astrophysical jets where the pinch force is important for establishing the jet structure. It turns out that, if the jet radius is much greater than L, both pinch equilibrium and stability become very different from the massless photon case. In particular, the equilibrium pressure maximum coincides with the maximum of the current density. These new features are often incompatible with the observations, providing a way for improving the estimate of the photon mass by orders of magnitude. Work performed for the U.S. DOE by UC LLNL under contract W-7405-Eng-48. [1] S. Eidelman, and Particle Phys. Group. "Review of Particle Physics," Phys. Lett. B592, p.1, 2004; [2] D.D. Ryutov. Plasma Phys. Contr. Fus., 39, p.A73, 1997.

Higher order corrections to mixed QCD-EW contributions to Higgs boson production in gluon fusion

NASA Astrophysics Data System (ADS)

Bonetti, Marco; Melnikov, Kirill; Tancredi, Lorenzo

2018-03-01

We present an estimate of the next-to-leading-order (NLO) QCD corrections to mixed QCD-electroweak contributions to the Higgs boson production cross section in gluon fusion, combining the recently computed three-loop virtual corrections and the approximate treatment of real emission in the soft approximation. We find that the NLO QCD corrections to the mixed QCD-electroweak contributions are nearly identical to NLO QCD corrections to QCD Higgs production. Our result confirms an earlier estimate of these O (α αs2) effects by Anastasiou et al. [J. High Energy Phys. 04 (2009) 003, 10.1088/1126-6708/2009/04/003] and provides further support for the factorization approximation of QCD and electroweak corrections.

An estimation of the input conductivity characteristic of some resistive (percolation) structures composed of elements having a two-term polynomial characteristic

NASA Astrophysics Data System (ADS)

Gluskin, Emanuel

2007-07-01

A specific circuit connection is suggested for the calculation of the input conductivity (current caused by voltage) characteristic i in= F( v in) of a 1-port named “ f-circuit”, composed of similar conductors described by conductive characteristic of the type f( v)= D mv m+D nv n. It is assumed that such circuit models can be relevant to the theory of percolation structures [S.W. Kenkel, J.P. Straley, Percolation theory of nonlinear circuit elements, Phys. Rev. Lett. 49(11)(1982)767-770; J.P. Straley, S.W. Kenkel, Percolation theory for nonlinear conductors, Phys. Rev. B 29(11)(1984)6299-6305; R. Rammal, A.-M.S. Trembley, Resistance noise in nonlinear resistor networks, Phys. Rev. Lett. 58(4)(1987)415-418; Ch.P. Hatsell, A quasi-power theorem for bulk conductors: comments on Rheoencephalography, IEEE Trans. Biomed. Eng. 38(7)(1991)665-669; L. Venkataraman, Y.S. Hong, P. Kim, Electron transport in a multichannel one-dimensional conductor: molybdenum selenide nanowires, Phys. Rev. Lett 96(076601)(2006)076601-1-076601-4; A.A. Snarskii, K.V. Slipchenko, A.A. Sevryukov, Critical behavior in two-phase, highly inhomogeneous composites, J. Exp. Theor. Phy. 89(4)(1999)788-799; A.A. Snarskii, M. Zhenirovskiy, Effective conductivity of non-linear composites, Physica B 322(2002)84-91], in a state not far from the percolation threshold, even though the main result seems to be sufficiently interesting by itself and one can expect that other interesting applications for such conductive structures will be found. The f-circuit is constructed here from two power-law “ α-circuits”, f( v)∼ vα, of the same topology [E. Gluskin, One-ports composed of power-law resistors, IEEE Trans. CAS-II 51(9)(2004)464-467], but having different α. In this construction, named “ f-connection”, the respective nodes of the α-circuits are short-circuited, and the respective branches become connected in parallel, which causes f(.) to be an additive function; thus f( v)= D mv m+D nv n is obtained for each element of the connection. It appears that i in of the connection is close to the sum of the input currents of the independent α-circuits, connected to the same voltage source. Since precise calculation of the input current of the connection is extremely difficult, this result seems to be valuable for calculation of F(.). The reason for the unexpectedly high precision of the approximation is explained in basic circuit terms, and will be given in more detail in a separate circuit-theory publication.

Analytic model for the long-term evolution of circular Earth satellite orbits including lunar node regression

NASA Astrophysics Data System (ADS)

Zhu, Ting-Lei; Zhao, Chang-Yin; Zhang, Ming-Jiang

2017-04-01

This paper aims to obtain an analytic approximation to the evolution of circular orbits governed by the Earth's J2 and the luni-solar gravitational perturbations. Assuming that the lunar orbital plane coincides with the ecliptic plane, Allan and Cook (Proc. R. Soc. A, Math. Phys. Eng. Sci. 280(1380):97, 1964) derived an analytic solution to the orbital plane evolution of circular orbits. Using their result as an intermediate solution, we establish an approximate analytic model with lunar orbital inclination and its node regression be taken into account. Finally, an approximate analytic expression is derived, which is accurate compared to the numerical results except for the resonant cases when the period of the reference orbit approximately equals the integer multiples (especially 1 or 2 times) of lunar node regression period.

Halogenation effects on electron collisions with CF3Cl, CF2Cl2, and CFCl3

NASA Astrophysics Data System (ADS)

Freitas, T. C.; Lopes, A. R.; Azeredo, A. D.; Bettega, M. H. F.

2016-04-01

We report differential and integral elastic cross sections for low-energy electron collisions with CF3Cl, CF2Cl2, and CFCl3 molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)] and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ∗ resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.

Multipartite quantum correlations and local recoverability

PubMed Central

Wilde, Mark M.

2015-01-01

Characterizing genuine multipartite quantum correlations in quantum physical systems has historically been a challenging problem in quantum information theory. More recently, however, the total correlation or multipartite information measure has been helpful in accomplishing this goal, especially with the multipartite symmetric quantum (MSQ) discord (Piani et al. 2008 Phys. Rev. Lett. 100, 090502. (doi:10.1103/PhysRevLett.100.090502)) and the conditional entanglement of multipartite information (CEMI) (Yang et al. 2008 Phys. Rev. Lett. 101, 140501. (doi:10.1103/PhysRevLett.101.140501)). Here, we apply a recent and significant improvement of strong subadditivity of quantum entropy (Fawzi & Renner 2014 (http://arxiv.org/abs/1410.0664)) in order to develop these quantities further. In particular, we prove that the MSQ discord is nearly equal to zero if and only if the multipartite state for which it is evaluated is approximately locally recoverable after performing measurements on each of its systems. Furthermore, we prove that the CEMI is a faithful entanglement measure, i.e. it vanishes if and only if the multipartite state for which it is evaluated is a fully separable state. Along the way, we provide an operational interpretation of the MSQ discord in terms of the partial state distribution protocol, which in turn, as a special case, gives an interpretation for the original discord quantity. Finally, we prove an inequality that could potentially improve upon the Fawzi–Renner inequality in the multipartite context, but it remains an open question to determine whether this is so. PMID:27547097

Formulation of strongly non-local, non-isothermal dynamics for heterogeneous solids based on the GENERIC with application to phase-field modeling

NASA Astrophysics Data System (ADS)

Hütter, Markus; Svendsen, Bob

2017-12-01

The purpose of the current work is the formulation of models for conservative and non-conservative dynamics in solid systems with the help of the General Equation for the Non-Equilibrium Reversible-Irreversible Coupling (GENERIC: e.g., Grmela and Öttinger, Phys. Rev. E 56(6), 6620 (1997); Öttinger and Grmela, Phys. Rev. E 56(6), 6633 (1997)). In this context, the resulting models are inherently spatially strongly non-local (i.e., functional) and non-isothermal in character. They are applicable in particular to the modeling of phase transitions as well as mass and heat transport in multiphase, multicomponent solids. In the last part of the work, the strongly non-local model formulation is reduced to weakly non-local form with the help of generalized gradient approximation of the energy and entropy functionals. On this basis, the current model formulation is shown to be consistent with and reduce to a recent non-isothermal generalization (Gladkov et al., J. Non-Equilib. Thermodyn. 41(2), 131 (2016)) of the well-known phase-field models of Cahn and Hilliard (J. Chem. Phys. 28(2), 258 (1958)) for conservative dynamics and of Allen and Cahn (Acta Metall. 27(6), 1085 (1979)) for non-conservative dynamics. Finally, the current approach is applied to derive a non-isothermal generalization of a phase-field crystal model for binary alloys (see, e.g., Elder et al., Phys. Rev. B 75(6), 064107 (2007)).

Closed, analytic, boson realizations for Sp(4)

NASA Astrophysics Data System (ADS)

Klein, Abraham; Zhang, Qing-Ying

1986-08-01

The problem of determing a boson realization for an arbitrary irrep of the unitary simplectic algebra Sp(2d) [or of the corresponding discrete unitary irreps of the unbounded algebra Sp(2d,R)] has been solved completely in recent papers by Deenen and Quesne [J. Deenen and C. Quesne, J. Math. Phys. 23, 878, 2004 (1982); 25, 1638 (1984); 26, 2705 (1985)] and by Moshinsky and co-workers [O. Castaños, E. Chacón, M. Moshinsky, and C. Quesne, J. Math. Phys. 26, 2107 (1985); M. Moshinsky, ``Boson realization of symplectic algebras,'' to be published]. This solution is not known in closed analytic form except for d=1 and for special classes of irreps for d>1. A different method of obtaining a boson realization that solves the full problem for Sp(4) is described. The method utilizes the chain Sp(2d)⊇SU(2)×SU(2) ×ṡṡṡ×SU(2) (d times), which, for d≥4, does not provide a complete set of quantum numbers. Though a simple solution of the missing label problem can be given, this solution does not help in the construction of a mapping algorithm for general d.

Novel spherical hohlraum with cylindrical laser entrance holes and shields

NASA Astrophysics Data System (ADS)

Lan, Ke; Zheng, Wudi

2014-09-01

Our recent works [K. Lan et al., Phys. Plasmas 21, 010704 (2014); K. Lan et al., Phys. Plasmas 21, 052704 (2014)] have shown that the octahedral spherical hohlraums are superior to the cylindrical hohlraums in both higher symmetry during the capsule implosion and lower backscatter without supplementary technology. However, both the coupling efficiency from the drive laser energy to the capsule and the capsule symmetry decrease remarkably when larger laser entrance holes (LEHs) are used. In addition, the laser beams injected at angles > 45° transport close to the hohlraum wall, thus the wall blowoff causes the LEH to close faster and results in strong laser plasma interactions inside the spherical hohlraums. In this letter, we propose a novel octahedral hohlraum with LEH shields and cylindrical LEHs to alleviate these problems. From our theoretical study, with the LEH shields, the laser coupling efficiency is significantly increased and the capsule symmetry is remarkably improved in the spherical hohlraums. The cylindrical LEHs take advantage of the cylindrical hohlraum near the LEH and mitigate the influence of the blowoff on laser transport inside a spherical hohlraum. The cylindrical LEHs can also be applied to the rugby and elliptical hohlraums.

Ab Initio Theory of Nuclear Magnetic Resonance Shifts in Metals

NASA Astrophysics Data System (ADS)

D'Avezac, Mayeul; Marzari, Nicola; Mauri, Francesco

2005-03-01

A comprehensive approach for the first-principles determination of all-electron NMR shifts in metallic systems is presented. Our formulation is based on a combination of density-functional perturbation theory and all-electron wavefunction reconstruction, starting from periodic-boundary calculations in the pseudopotential approximation. The orbital contribution to the NMR shift (the chemical shift) is obtained by combining the gauge-including projector augmented-wave approach (GIPAW), originally developed for the case of insulatorsootnotetextC. J. Pickard, Francesco Mauri, Phys. Rev. B, 63, 245101(2001), with the extension of linear-response theory to the case of metallic systemsootnotetextS. de Gironcoli, Phys. Rev. B, 51, 6773(1995). The spin contribution (the Knight shift) is obtained as a response to a finite uniform magnetic field, and through reconstructing the hyperfine interaction between the electron-spin density and the nuclear spins with the projector augmented-wave method (PAWootnotetextC. G. Van de Walle, P. E. Blöchl, Phys. Rev. B, 47, 4244(1993)). Our method is validated with applications to the case of the homogeneous electron gas and of simple metals. (Work supported by MURI grant DAAD 19-03-1-0169 and MIT-France)

A nonlocal fluid closure for antiparallel reconnection

NASA Astrophysics Data System (ADS)

Ng, J.; Hakim, A.; Bhattacharjee, A.

2016-12-01

The integration of kinetic effects in fluid models is an important problem in global simulations of the Earth's magnetosphere and space weather modelling. In particular, it has been shown that ion kinetics play an important role in the dynamics of large reconnecting systems, and that fluid models can account of some of these effects[1,2] . Here we introduce a new fluid model and closure for collisionless magnetic reconnection and more general applications. Taking moments of the kinetic equation, we evolve the full pressure tensor for electrons and ions, which includes the off diagonal terms necessary for reconnection. Kinetic effects are recovered by using a nonlocal heat flux closure, which approximates linear Landau damping in the fluid framework [3]. Using the island coalescence problem as a test, we show how the nonlocal ion closure improves on the typical collisional closures used for ten-moment models and circumvents the need for a colllisional free parameter. Finally, we extend the closure to study guide-field reconnection and discuss the implementation of a twenty-moment model.[1] A. Stanier et al. Phys Rev Lett (2015)[2] J. Ng et al. Phys Plasmas (2015)[3] G. Hammett et al. Phys Rev Lett (1990)

Equilibrium 𝛽-limits in classical stellarators

NASA Astrophysics Data System (ADS)

Loizu, J.; Hudson, S. R.; Nührenberg, C.; Geiger, J.; Helander, P.

2017-12-01

A numerical investigation is carried out to understand the equilibrium -limit in a classical stellarator. The stepped-pressure equilibrium code (Hudson et al., Phys. Plasmas, vol. 19 (11), 2012) is used in order to assess whether or not magnetic islands and stochastic field-lines can emerge at high . Two modes of operation are considered: a zero-net-current stellarator and a fixed-iota stellarator. Despite the fact that relaxation is allowed (Taylor, Rev. Mod. Phys., vol. 58 (3), 1986, pp. 741-763), the former is shown to maintain good flux surfaces up to the equilibrium -limit predicted by ideal-magnetohydrodynamics (MHD), above which a separatrix forms. The latter, which has no ideal equilibrium -limit, is shown to develop regions of magnetic islands and chaos at sufficiently high , thereby providing a `non-ideal -limit'. Perhaps surprisingly, however, the value of at which the Shafranov shift of the axis reaches a fraction of the minor radius follows in all cases the scaling laws predicted by ideal-MHD. We compare our results to the High-Beta-Stellarator theory of Freidberg (Ideal MHD, 2014, Cambridge University Press) and derive a new prediction for the non-ideal equilibrium -limit above which chaos emerges.