Science.gov

Sample records for quasiparticle self-consistent gw

  1. Quasi-Particle Self-Consistent GW for Molecules.

    PubMed

    Kaplan, F; Harding, M E; Seiler, C; Weigend, F; Evers, F; van Setten, M J

    2016-06-14

    We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives. PMID:27168352

  2. Finite temperature quasiparticle self-consistent GW approximation

    SciTech Connect

    Vanschilfgaarde, Mark; Leonard, Fran­cois; Desjarlais, Michael Paul; Kotani, Takao; Faleev, Sergey V

    2005-10-01

    We present a new ab initio method for electronic structure calculations of materials at finite temperature (FT) based on the all-electron quasiparticle self-consistent GW (QPscGW) approximation and Keldysh time-loop Green's function approach. We apply the method to Si, Ge, GaAs, InSb, and diamond and show that the band gaps of these materials universally decrease with temperature in contrast with the local density approximation (LDA) of density functional theory (DFT) where the band gaps universally increase. At temperatures of a few eV the difference between quasiparticle energies obtained in FT-QPscGW and FT-LDA approaches significantly reduces. This result suggests that existing simulations of very high temperature materials based on the FT-LDA are more justified then it might appear from well-known LDA band gap errors at zero-temperature.

  3. Electronic structure from relativistic quasiparticle self-consistent GW calculations

    NASA Astrophysics Data System (ADS)

    Blügel, Stefan

    Most theoretical studies of topological insulators (TIs) are based on tight-binding descriptions and density functional theory (DFT). But recently, many-body calculations within the GW approximation attract much attention in the study of these materials. We present an implementation of the quasiparticle self-consistent (QS) GW method where the spin-orbit coupling (SOC) is fully taken into account in each iteration rather than added a posteriori. Within the all-electron FLAPW formalism, we show DFT, one-shot GW , and QS GW calculations for several, well-known TIs. We present a comparison of the calculations to photoemission spectroscopy and show that the GW corrected bands agree much better with experiment. For example, we show that Bi2Se3 is a direct gap semiconductor, in contrast to what was believed for many years by interpreting experimental results on the basis of DFT and that small strains in Bi can lead to a semimetal-to-semiconductor or trivial-to-topological transitions. Quasiparticle calculations for low-dimensional systems are still very demanding. In order to study the topological surface states with an approach based on GW , we use Wannier functions to construct a Hamiltonian that reproduces the many-body band structure of the bulk, and that is used to construct a slab Hamiltonian. With this approach, we discuss the effect of quasiparticle corrections on the surface states of TIs and on the interaction between bulk and surface states Work was funded by the Virtual Institute for Topological Insulators of the Helmholtz Association and carried out in collaboration with Irene Aguilera, Gustav Bihlmayer, and Christoph Friedrich.

  4. Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc

    PubMed Central

    Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon

    2015-01-01

    Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between and is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc. PMID:26206417

  5. Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

    NASA Astrophysics Data System (ADS)

    Deguchi, Daiki; Sato, Kazunori; Kino, Hiori; Kotani, Takao

    2016-05-01

    We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj package is numerically stable and more accurate than the previous versions, we can perform calculations easily without being bothered with tuning input parameters. Here we examine its ability to describe energy band properties, e.g., band-gap energy, eigenvalues at special points, and effective mass, for a variety of semiconductors and insulators. We treat C, Si, Ge, Sn, SiC (in 2H, 3C, and 4H structures), (Al, Ga, In) × (N, P, As, Sb), (Zn, Cd, Mg) × (O, S, Se, Te), SiO2, HfO2, ZrO2, SrTiO3, PbS, PbTe, MnO, NiO, and HgO. We propose that a hybrid QSGW method, where we mix 80% of QSGW and 20% of LDA, gives universally good agreement with experiments for these materials.

  6. Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) by quasiparticle self-consistent GW approximation and Tran-Blaha's modified Becke-Johnson exchange potential

    NASA Astrophysics Data System (ADS)

    Thatribud, Abdulmutta; Pengpan, Teparksorn

    2014-09-01

    In this work, band gaps of the delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) are calculated by density functional theory (DFT) implemented with many-body perturbation theory (MBPT) based on quasiparticle self-consistent GW approximation (QPscGW) and with Tran-Blaha's modified Becke-Johnson functional (DFT-TB09). Their band gaps are explicitly improved from DFT within local density approximation (LDA). Their optical absorption spectra are also calculated by solving Bethe-Salpeter equation (BSE) that includes the electron-hole correlation effect; they show strong excitonic peaks.

  7. Self-consistent GW calculations for semiconductors and insulators

    NASA Astrophysics Data System (ADS)

    Shishkin, M.; Kresse, G.

    2007-06-01

    We present GW calculations for small and large gap systems comprising typical semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS, and AlP), small gap semiconductors (PbS, PbSe, and PbTe), insulators (C, BN, MgO, and LiF), and noble gas solids (Ar and Ne). It is shown that the G0W0 approximation always yields too small band gaps. To improve agreement with experiment, the eigenvalues in the Green’s function G (GW0) and in the Green’s function and the dielectric matrix (GW) are updated until self-consistency is reached. The first approximation leads to excellent agreement with experiment, whereas an update of the eigenvalues in G and W gives too large band gaps for virtually all materials. From a pragmatic point of view, the GW0 approximation thus seems to be an accurate and still reasonably fast method for predicting quasiparticle energies in simple sp -bonded systems. We furthermore observe that the band gaps in materials with shallow d states (GaAs, GaN, and ZnO) are systematically underestimated. We propose that an inaccurate description of the static dielectric properties of these materials is responsible for the underestimation of the band gaps in GW0 , which is itself a result of the incomplete cancellation of the Hartree self-energy within the d shell by local or gradient corrected density functionals.

  8. Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model

    SciTech Connect

    Kutepov, A. L.

    2015-07-22

    Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ₁ from the first-order perturbation theory, and the exact vertex ΓE). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open question—which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.

  9. Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model

    DOE PAGESBeta

    Kutepov, A. L.

    2015-07-22

    Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ₁ from the first-order perturbation theory, and the exact vertex ΓE). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open question—which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT.more » It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.« less

  10. Bilayer graphene spectral function in the random phase approximation and self-consistent GW approximation

    NASA Astrophysics Data System (ADS)

    Sabashvili, Andro; Östlund, Stellan; Granath, Mats

    2013-08-01

    We calculate the single-particle spectral function for doped bilayer graphene in the low energy limit, described by two parabolic bands with zero band gap and long range Coulomb interaction. Calculations are done using thermal Green's functions in both the random phase approximation (RPA) and the fully self-consistent GW approximation. Consistent with previous studies RPA yields a spectral function which, apart from the Landau quasiparticle peaks, shows additional coherent features interpreted as plasmarons, i.e., composite electron-plasmon excitations. In the GW approximation the plasmaron becomes incoherent and peaks are replaced by much broader features. The deviation of the quasiparticle weight and mass renormalization from their noninteracting values is small which indicates that bilayer graphene is a weakly interacting system. The electron energy loss function, Im[-ɛq-1(ω)] shows a sharp plasmon mode in RPA which in the GW approximation becomes less coherent and thus consistent with the weaker plasmaron features in the corresponding single-particle spectral function.

  11. Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules

    NASA Astrophysics Data System (ADS)

    Lischner, Johannes; Sharifzadeh, Sahar; Deslippe, Jack; Neaton, Jeffrey B.; Louie, Steven G.

    2014-09-01

    We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency G0W0 (FF-G0W0) method with density functional theory (DFT-PBE) used as a starting mean field; a full-frequency GW0 (FF-GW0) method where the interacting Green's function is approximated by replacing the DFT energies with self-consistent quasiparticle energies or Hartree-Fock energies; and a G0W0 method with a Hybertsen-Louie generalized plasmon-pole model (HL GPP-G0W0). While the latter two methods lead to good agreement with experimental ionization potentials and electron affinities for methane, ozone, and beryllium oxide molecules, FF-G0W0 results can differ by more than one electron volt from experiment. We trace this failure of the FF-G0W0 method to the occurrence of incorrect self-energy poles describing shake-up processes in the vicinity of the quasiparticle energies.

  12. Thermodynamic properties of hot nuclei within the self-consistent quasiparticle random-phase approximation

    SciTech Connect

    Hung, N. Quang; Dang, N. Dinh

    2010-10-15

    The thermodynamic properties of hot nuclei are described within the canonical and microcanonical ensemble approaches. These approaches are derived based on the solutions of the BCS and self-consistent quasiparticle random-phase approximation at zero temperature embedded into the canonical and microcanonical ensembles. The results obtained agree well with the recent data extracted from experimental level densities by the Oslo group for {sup 94}Mo, {sup 98}Mo, {sup 162}Dy, and {sup 172}Yb nuclei.

  13. Pairing within the self-consistent quasiparticle random-phase approximation at finite temperature

    SciTech Connect

    Dang, N. Dinh; Hung, N. Quang

    2008-06-15

    An approach to pairing in finite nuclei at nonzero temperature is proposed, which incorporates the effects due to the quasiparticle-number fluctuation (QNF) around Bardeen-Cooper-Schrieffer (BCS) mean field and dynamic coupling to quasiparticle-pair vibrations within the self-consistent quasiparticle random-phase approximation (SCQRPA). The numerical calculations of pairing gap, total energy, and heat capacity were carried out within a doubly folded multilevel model as well as realistic nuclei {sup 56}Fe and {sup 120}Sn. The results obtained show that, under the effect of QNF, in the region of moderate and strong couplings, the sharp transition between the superconducting and normal phases is smoothed out, resulting in a thermal pairing gap, which does not collapse at the BCS critical temperature, but has a tail, which extends to high temperature. The dynamic coupling of quasiparticles to SCQRPA vibrations significantly improves the agreement with the results of exact calculations and those obtained within the finite-temperature quantal Monte Carlo method for the total energy and heat capacity. It also causes a deviation of the quasiparticle occupation numbers from the Fermi-Dirac distributions for free fermions.

  14. Linear response of light deformed nuclei investigated by self-consistent quasiparticle random-phase approximation

    SciTech Connect

    Losa, C.; Doessing, T.; Pastore, A.; Vigezzi, E.; Broglia, R. A.

    2010-06-15

    We present a calculation of the properties of vibrational states in deformed, axially-symmetric even-even nuclei, within the framework of a fully self-consistent quasiparticle random phase approximation (QRPA). The same Skyrme energy density and density-dependent pairing functionals are used to calculate the mean field and the residual interaction in the particle-hole and particle-particle channels. We have tested our software in the case of spherical nuclei against fully self-consistent calculations published in the literature, finding excellent agreement. We investigate the consequences of neglecting the spin-orbit and Coulomb residual interactions in QRPA. Furthermore we discuss the improvement obtained in the QRPA result associated with the removal of spurious modes. Isoscalar and isovector responses in the deformed {sup 24-26}Mg, {sup 34}Mg isotopes are presented and compared to experimental findings.

  15. Maximally-localized Wannier functions for GW quasiparticles

    NASA Astrophysics Data System (ADS)

    Hamann, D. R.; Vanderbilt, David

    2009-03-01

    Recent efforts carrying the GW many-body approximation to self-consistency have given improved electronic structure results.^1 Maximally-localized Wannier functions^2 formed from the quasiparticle wave functions^3 provide an efficient and highly accurate basis for interpolating the SCGW bands from a coarse Brillouin-zone mesh to symmetry lines. Since the MLWF's correspond to chemists' bond orbitals, they potentially also provide insight into the qualitative effects of the improved treatment of correlations in SCGW compared to LDA. We report results on SrTiO3, solid Ar, and molecular CO. Band interpolation is accurate and effective for both solids. Small shifts in the degree of hybridization can be visualized for some of the SrTiO3 and CO MLWF's. In Ar, individual conduction-band Bloch functions were found to have large differences between LDA and SCGW.^1 However, a manifold of 9 d and spd-hybrid MLWF's which proved to be the minimum necessary for the lower conduction bands showed minimal differences in the two cases. A fully-functional interface to the WANNIER90 library within the SCGW-capable ABINIT code has been implemented and will be publicly available in the near future. 1. F. Bruneval et al., Phys. Rev. B 74, 045102 (2006). 2. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997). 3. M. van Schilfgaarde et al., Phys. Rev. Lett. 96, 226402 (2006).

  16. A self-consistent GW approach to the van der Waals potential for a helium dimer.

    PubMed

    Shoji, Toru; Kuwahara, Riichi; Ono, Shota; Ohno, Kaoru

    2016-09-21

    van der Waals interaction between two helium (He) atoms is studied by calculating the total energy as a function of the He-He distance within the self-consistent GW approximation, which is expected to behave correctly in the long wavelength limit. In the Born-Oppenheimer (BO) approximation, the pair potential curve has its minimum value at 2.87 Å, which is somewhat larger than the local density approximation result, 2.40 Å, and is closer to previous quantum chemistry results. The expectation value for the interatomic distance, calculated by solving the Schrödinger equation for the two nuclei problem using the BO potential energy curve, is 30 Å, which is smaller but of the same order as previous experimental and theoretical results. PMID:27538378

  17. Quasiparticle electronic structure of Bi2Se3 via the sc-COHSEX+GW approach

    NASA Astrophysics Data System (ADS)

    Barker, Bradford A.; Deslippe, Jack; Yazyev, Oleg; Louie, Steven G.

    We present ab initio calculations of the quasiparticle electronic band structure of three-dimensional topological insulator material Bi2Se3 using the full spinor GW approach. The mean-field is initially computed at the DFT level in the local density approximation (LDA) using fully-relativistic pseudopotentials. We then improve the mean-field electronic structure by solving Dyson's equation in the static COHSEX approximation, self-consistently updating the eigenvalues, eigenvectors, and dielectric screening. After a few iterations, we then perform a GW calculation to determine the quasiparticle energies. We compare our calculated results to experimental values of the band gaps and effective masses. This work was supported by NSF Grant No. DMR15-1508412 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility and the NSF through XSEDE resources at NICS.

  18. Self-consistent quasiparticle random-phase approximation for a multilevel pairing model

    SciTech Connect

    Hung, N. Quang; Dang, N. Dinh

    2007-11-15

    Particle-number projection within the Lipkin-Nogami (LN) method is applied to the self-consistent quasiparticle random-phase approximation (SCQRPA), which is tested in an exactly solvable multilevel pairing model. The SCQRPA equations are numerically solved to find the energies of the ground and excited states at various numbers {omega} of doubly degenerate equidistant levels. The use of the LN method allows one to avoid the collapse of the BCS (QRPA) to obtain the energies of the ground and excited states as smooth functions of the interaction parameter G. The comparison between results given by different approximations such as the SCRPA, QRPA, LNQRPA, SCQRPA, and LNSCQRPA is carried out. Although the use of the LN method significantly improves the agreement with the exact results in the intermediate coupling region, we found that in the strong coupling region the SCQRPA results are closest to the exact ones.

  19. Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials.

    PubMed

    Kaplan, F; Weigend, F; Evers, F; van Setten, M J

    2015-11-10

    The GW method in its most widespread variant takes, as an input, Kohn-Sham (KS) single particle energies and single particle states and yields results for the single-particle excitation energies that are significantly improved over the bare KS estimates. Fundamental shortcomings of density functional theory (DFT) when applied to excitation energies as well as artifacts introduced by approximate exchange-correlation (XC) functionals are thus reduced. At its heart lies the quasi-particle (qp) equation, whose solution yields the corrected excitation energies and qp-wave functions. We propose an efficient approximation scheme to treat this equation based on second-order perturbation theory and self-consistent iteration schemes. We thus avoid solving (large) eigenvalue problems at the expense of a residual error that is comparable to the intrinsic uncertainty of the GW truncation scheme and is, in this sense, insignificant. PMID:26574312

  20. Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials

    NASA Astrophysics Data System (ADS)

    Lucero, Melissa J.; Aguilera, Irene; Diaconu, Cristian V.; Palacios, Pablo; Wahnón, Perla; Scuseria, Gustavo E.

    2011-05-01

    The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. The inherent structural diversity exhibited by M+2In2S4 thiospinels and related AB2X4 compounds often precludes definitive experimental determination of the band-gap width and type of transition. Employing a series of traditional semilocal functionals (e.g., the local spin density approximation; the Perdew, Burke, and Enzerhof functional; and the Tao, Perdew, Staroverov, and Scuseria functional) the screened hybrid of Heyd, Scuseria, and Ernzerhof (HSE), band gaps, projected densities of states, and band structures are calculated for the normal, full inverse, and intermediate configurations of [Cd/Mg]8In16S32. Band structures and band gaps are also obtained via self-consistent many-body methods, using the static Coulomb-hole and screened exchange approximation to GW as a starting point for perturbative G0W0 calculations. Comparison to experiment indicates that HSE provides an accurate, computationally efficient, and relatively rapid means for predicting band-gap properties in spinel-type photovoltaic materials.

  1. Quasiparticle electronic structure of bismuth telluride in the GW approximation

    NASA Astrophysics Data System (ADS)

    Kioupakis, Emmanouil; Tiago, Murilo L.; Louie, Steven G.

    2010-12-01

    The quasiparticle band structure of bismuth telluride (Bi2Te3) , an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpolation method, allowing the accurate determination of the location of the band extrema (which is in the mirror plane) as well as the values of the quasiparticle band gap (0.17 eV) and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective-mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.

  2. Quasiparticle electronic structure of bismuth telluride in the GW approximation

    SciTech Connect

    Kioupakis, Emmanouil; Tiago, Murilo L; Louie, Steven G.

    2010-01-01

    The quasiparticle band structure of bismuth telluride Bi2Te3 , an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpo- lation method, allowing the accurate determination of the location of the band extrema which is in the mirror plane as well as the values of the quasiparticle band gap 0.17 eV and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective- mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.

  3. Quasiparticle and Optical Excitations in Solid Ne and Ar: GW and BSE Approximations

    SciTech Connect

    Patterson, Charles H.; Galamic-Mulaomerovic, S.

    2007-12-26

    The GW approximation and the Bethe-Salpeter equation (BSE) have been used to calculate quasiparticle and optical excitations in solid Ne and Ar. Absolute positions of quasiparticle and quasihole energies are found to be in very good agreement with experimental values. Binding energies of Frenkel excitons for these systems calculated using the BSE are also in good agreement with experiment. Splitting of excitons into longitudinal and transverse modes is calculated and found to be approximately twice the experimentally measured value.

  4. Screening and nonlocal correlations in the extended Hubbard model from self-consistent combined GW and dynamical mean field theory

    NASA Astrophysics Data System (ADS)

    Ayral, Thomas; Biermann, Silke; Werner, Philipp

    2013-03-01

    We describe a recent implementation of the combined GW and dynamical mean field method (GW+DMFT) for the two-dimensional Hubbard model with onsite and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to alternative approaches in the literature, and discuss the corresponding approximations to the free-energy functional of the model. Furthermore, we describe a numerically exact technique for the solution of the GW+DMFT equations, namely, the hybridization expansion continuous-time algorithm for impurity models with retarded interactions. We compute the low-temperature phase diagram of the half-filled extended Hubbard model, addressing the metal-insulator transition at small intersite interactions and the transition to a charge-ordered state for stronger intersite repulsions. GW+DMFT introduces a nontrivial momentum dependence into the many-body self-energy and polarization. We find that the charge fluctuations included in the present approach have a larger impact on the latter than on the former. Finally, within the GW+DMFT framework, as in extended DMFT, the intersite repulsion translates into a frequency dependence of the local effective interaction. We analyze this dependence and show how it affects the local spectral function.

  5. Comparing quasiparticle GW+DMFT and LDA+DMFT for the test bed material SrVO3

    NASA Astrophysics Data System (ADS)

    Taranto, C.; Kaltak, M.; Parragh, N.; Sangiovanni, G.; Kresse, G.; Toschi, A.; Held, K.

    2013-10-01

    We have implemented the quasiparticle GW+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. To this end, a quasiparticle Hermitization of the G0W0 self-energy a lá Kotani-Schilfgaarde is employed, and the interaction values are obtained from the locally unscreened random phase approximation (RPA) using a projection onto Wannier orbitals. We compare quasiparticle GW+DMFT and local density approximation (LDA)+DMFT against each other and against experiment for SrVO3. We observe a partial compensation of stronger electronic correlations due to the reduced GW bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and agree well with experiment. Noteworthy, the quasiparticle GW+DMFT better reproduces the position of the lower Hubbard side band.

  6. Self-consistent Calculation of the Quasi-particle Energy Spectrum of Sodium using the Correlated Hartree Fock Method

    NASA Astrophysics Data System (ADS)

    Ishihara, Takamitsu; Yamagami, Hiroshi; Yasuhara, Hiroshi

    2001-12-01

    Self-consistent band calculation of sodium is performed in the correlated Hartree Fock scheme proposed by Yasuhara and Takada [Phys. Rev. B 43 (1991) 7200], which contains information on the effective mass of the electron liquid in the form of a nonlocal spin-parallel potential, and the remaining information of the self-energy operator in the form of a local potential. The bandwidth of occupied states is somewhat increased under the influence of the non-local spin-parallel potential, compared with the free electron value. No significant difference can be found in the distortion of the Fermi surface between the present theory and the LDA.

  7. Self-consistent quasiparticle formulation of a multiphonon method and its application to the neutron-rich O20 nucleus

    NASA Astrophysics Data System (ADS)

    De Gregorio, G.; Knapp, F.; Lo Iudice, N.; Vesely, P.

    2016-04-01

    A Bogoliubov quasiparticle formulation of an equation-of-motion phonon method, suited for open-shell nuclei, is derived. Like its particle-hole version, it consists of deriving a set of equations of motions whose iterative solution generates an orthonormal basis of n -phonon states (n =0 ,1 ,2 ,... ), built of quasiparticle Tamm-Dancoff phonons, which simplifies the solution of the eigenvalue problem. The method is applied to the open-shell neutron-rich O20 for illustrative purposes. A Hartree-Fock-Bogoliubov canonical basis, derived from an intrinsic two-body optimized chiral Hamiltonian, is used to derive and solve the eigenvalue equations in a space encompassing a truncated two-phonon basis. The spurious admixtures induced by the violation of the particle number and the center-of-mass motion are eliminated to a large extent by a Gram-Schmidt orthogonalization procedure. The calculation takes into account the Pauli principle, is self-consistent, and is parameter free except for the energy cutoff used to truncate the two-phonon basis, which induces an increasing depression of the ground state through its strong coupling to the quasiparticle vacuum. Such a cutoff is fixed so as to reproduce the first 1- level. The two-phonon states are shown to enhance the level density of the low-energy spectrum, consistently with the data, and to induce a fragmentation of the E 1 strength which, while accounting for the very low E 1 transitions, is not sufficient to reproduce the experimental cross section in the intermediate energy region. This and other discrepancies suggest the need of including the three-phonon states. These are also expected to offset the action of the two phonons on the quasiparticle vacuum and, therefore, free the calculation from any parameter.

  8. Quasiparticle and Optical Properties of Mono- and Bi-layer SnS2: A First-Principles GW and GW +BSE Study

    NASA Astrophysics Data System (ADS)

    Wu, Meng; Qiu, Diana; Louie, Steven G.

    2015-03-01

    Unlike most semiconducting transition metal dichalcogenides, SnS2, another layered metal dichalcogenide, is calculated within density functional theory to be an indirect bandgap semiconductor in both its bulk and monolayer forms. Experimental characterization of mono- and bi-layer SnS2 has been performed, but the details of its quasiparticle and excitonic properties remain unclear. Thus, we employ ab initio GW and GW +BSE calculations to study the quasiparticle band structure and optical absorption spectrum, respectively, of mono- and bi-layer SnS2 with spin-orbit coupling included throughout the calculations. We further investigate the character of excitonic states contributing to the optical spectrum. This work was supported by NSF Grant No. DMR10-1006184 and the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.

  9. Substrate-induced renormalization of the quasiparticle and optical gaps in monolayer transition metal dichalcogenides from GW and GW-BSE calculations

    NASA Astrophysics Data System (ADS)

    da Jornada, Felipe H.; Ong, Chin Shen; Qiu, Diana Y.; Louie, Steven G.

    There has been a considerable effort to experimentally characterize the electronic and optical properties of novel atomically thin 2D semiconductors, such as mono- and few-layer transition metal dichalcogenides (TMDs). However, the role that different substrates play in these experiments still remains unclear. From a theoretical perspective, it is hard to include the substrate in an ab initio framework, while in experiments, it is often difficult to suspend these samples. Here, we present a new method to compute the substrate effect on the quasiparticle and optical properties of quasi-2D materials based on state-of-the-art ab initio GW and GW plus Bethe-Salpeter equation (GW-BSE) methods. We compute the effects of different metallic and semiconducting substrates, and show that the quasiparticle gap and exciton binding energy can be dramatically reduced even with semiconducting substrates. This work was supported by the National Science Foundation under Grant No. DMR15-1508412 and the DOE under Contract No. DE-AC02-05CH11231.

  10. Quasi-particle band structure of potassium-doped few-layer black phosphorus with GW approximation

    NASA Astrophysics Data System (ADS)

    Kim, Han-Gyu; Baik, Seung Su; Choi, Hyoung Joon

    We calculate the quasi-particle band structure of pristine and potassium-doped black phosphorus (BP) by using the GW approximation. We obtain band gaps of pristine bulk and few-layer BP and compare them with the result of the density functional calculations and experimental measurements. For potassium-doped cases, we calculate the electronic band structure of potassium-doped few-layer BPs with various doping densities. We obtain the critical doping density for the band-gap closing, and the energy-band dispersions when the band gap is inverted. We discuss Dirac semimetal properties of doped few-layer BPs obtained by the GW approximation. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2015-C3-039).

  11. On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands

    NASA Astrophysics Data System (ADS)

    Gumhalter, Branko; Kovač, Vjekoslav; Caruso, Fabio; Lambert, Henry; Giustino, Feliciano

    2016-07-01

    Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of these two theoretical approaches. While the GW-plus-cumulant approach has proven successful in interpreting photoemission spectroscopy data in solids, the formal connection between the two methods has not been investigated in detail. By introducing a general bijective integral representation of the cumulants, we can rigorously identify at which point these two approximations can be connected for the paradigmatic model of quasiparticle interaction with the dielectric response of the system that has been extensively exploited in recent interpretations of the satellite structures in photoelectron spectra. We establish a protocol for consistent practical implementation of the thus established GW +cumulant scheme and illustrate it by comprehensive state-of-the-art first-principles calculations of intrinsic angle-resolved photoemission spectra from Si valence bands.

  12. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2014-07-01

    We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M3N4 with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

  13. All-electron GW quasiparticle band structures of group 14 nitride compounds

    SciTech Connect

    Chu, Iek-Heng; Cheng, Hai-Ping; Kozhevnikov, Anton; Schulthess, Thomas C.

    2014-07-28

    We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

  14. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhenikov, Anton; Schulthess, Thomas; Cheng, Hai-Ping

    2014-03-01

    We have investigated the group 14 nitrides (M3N4) in both the spinel phase (with M =C, Si, Ge and Sn) and the beta phase (with M =Si, Ge and Sn) using density functional theory (DFT) with the local density approximation (LDA). The Kohn-Sham energies of these systems are first calculated within the framework of full-potential LAPW and then corrected using single-shot G0W0 calculations, which we have implemented in the Exciting-Plus code. Direct bands gap at the Γ point are found for all spinel-type nitrides. The calculated band gaps of Si3N4, Ge3N4 and Sn3N4 agree with experiment. We also find that for all systems studied, our GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core 3d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications. This work is supported by NSF/DMR-0804407 and DOE/BES-DE-FG02-02ER45995. Computations are performed using facilities at NERSC.

  15. GW quasiparticle energy study of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S thin films

    SciTech Connect

    Shuaibu, Alhassan; Rahman, Md. Mahmudur; Zainuddin, Hishamuddin; Talib, Zainal Abidin; Muhida, Rifki

    2015-04-24

    In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S using first-principles calculation within the G{sub 0}W{sub 0} methods. We have also performed a broad convergence tests in order to investigate the quasiparticle corrections to the structural parameters and to the semi core d electrons in both of the compounds. For each case, we have calculated the many-body corrections within a one-shot GW method of the compounds. Our results have shown that for Bi{sub 2}Te{sub 2}Se the GW corrections increase the band gap to almost 10%, and for specific atomic positions, the band structure shows a close value to the experimental one. For Bi{sub 2}Te{sub 2}S, despite increase in the band gap due to the GW corrections, possibility of bulk resistivity that can be significant for photovoltaic applications was observed.

  16. BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

    NASA Astrophysics Data System (ADS)

    Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.; Jain, Manish; Cohen, Marvin L.; Louie, Steven G.

    2012-06-01

    based on density-functional theory, fail to correctly capture this physics. Solution method: We construct and solve the Dyson's equation for the quasiparticle energies and wavefunctions within the GW approximation for the electron self-energy. We additionally construct and solve the Bethe-Salpeter equation for the correlated electron-hole (exciton) wavefunctions and excitation energies. Restrictions: The material size is limited in practice by the computational resources available. Materials with up to 500 atoms per periodic cell can be studied on large HPCs. Additional comments: The distribution file for this program is approximately 110 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: 1-1000 minutes (depending greatly on system size and processor number).

  17. GW calculations on post-transition-metal oxides

    NASA Astrophysics Data System (ADS)

    Kang, Youngho; Kang, Gijae; Nahm, Ho-Hyun; Cho, Seong-Ho; Park, Young Soo; Han, Seungwu

    2014-04-01

    In order to establish the reliable GW scheme that can be consistently applied to post-transition-metal oxides (post-TMOs), we carry out comprehensive GW calculations on electronic structures of ZnO, Ga2O3,In2O3, and SnO2, the four representative post-TMOs. Various levels of self-consistency (G0W0, GW0, and QPGW0) and different starting functionals (GGA, GGA + U, and hybrid functional) are tested and their influence on the resulting electronic structure is closely analyzed. It is found that the GW0 scheme with GGA + U as the initial functional turns out to give the best agreement with experiment, implying that describing the position of metal-d level precisely in the ground state plays a critical role for the accurate dielectric property and quasiparticle band gap. Nevertheless, the computation on ZnO still suffers from the shallow Zn-d level and we propose a modified approach (GW0+Ud) that additionally considers an effective Hubbard U term during GW0 iterations and thereby significantly improves the band gap. It is also shown that a GGA + U-based GW0(+Ud) scheme produces an accurate energy gap of crystalline InGaZnO4, implying that this can serve as a standard scheme that can be applied to general structures of post-TMOs.

  18. First Principles Real-Space GW+BSE Calculations for Confined Systems

    NASA Astrophysics Data System (ADS)

    Hung, Linda; Ogut, Serdar; Souto, Jaime; Lee, Alex; Lena, Charles; Chelikowsky, James R.; Jornada, Felipe H. Da; Louie, Steven G.

    2014-03-01

    We investigate the performance of various levels of GW theories for electronic excitations as well as the resulting solutions of the Bethe-Salpeter-Equation (BSE) for optical excitations in a wide range of confined systems including atoms, ions, diatomic molecules, and organic molecules relevant for photovoltaic applications. Starting with solutions of the Kohn-Sham equations for ground state properties computed via the real-space ab initio pseudopotential code PARSEC, we perform the GW calculations in the space of single-particle transitions at various levels of theory, and compare the results with photoemission data. The levels of theory include such approximations as G0W0 with RPA screening, G0Wf that includes vertex corrections through the use of a dielectric screening within the time-dependent-local-density approximation (TDLDA), the GW0 , and the self-consistent GW. The resulting quasiparticle energies and wave functions from the GW calculations are used to solve the BSE for optical excitations, which are then compared with experiments and results from calculations performed within the TDLDA. The effects of the vertex corrections, self-consistency in GW, and core-valence partitioning are discussed. Supported by DOE Grant No. DE-SC0001853.

  19. GW-1000. GW Pharmaceuticals.

    PubMed

    Smith, Paul F

    2004-07-01

    GW Pharmaceuticals is developing GW-1000 (Sativex), a narrow ratio delta9-tetrahydrocannabinol:cannabidiol product for the potential treatment of multiple sclerosis, spinal cord injury, neurogenic pain and peripheral neuropathy. In March 2003, the company filed for approval for the treatment of MS with the UK Medicines Control Agency, and in May 2004, filed for new drug submission with Health Canada. PMID:15298072

  20. Improved quasiparticle wave functions and mean field for G0W0 calculations: Initialization with the COHSEX operator

    NASA Astrophysics Data System (ADS)

    Jain, Manish; Deslippe, Jack; Samsonidze, Georgy; Cohen, Marvin L.; Chelikowsky, James R.; Louie, Steven G.

    2014-09-01

    The GW approximation to the electron self-energy has become a standard method for ab initio calculation of excited-state properties of condensed-matter systems. In many calculations, the GW self-energy operator, Σ, is taken to be diagonal in the density functional theory (DFT) Kohn-Sham basis within the G0W0 scheme. However, there are known situations in which this diagonal G0W0 approximation starting from DFT is inadequate. We present two schemes to resolve such problems. The first, which we called sc -COHSEX+GW, involves construction of an improved mean field using the static limit of GW, known as COHSEX (Coulomb hole and screened exchange), which is significantly simpler to treat than GW. In this scheme, frequency-dependent self energy Σ (ω), is constructed and taken to be diagonal in the COHSEX orbitals after the system is solved self-consistently within this formalism. The second method is called off diagonal-COHSEX GW (od -COHSEX+GW). In this method, one does not self-consistently change the mean-field starting point but diagonalizes the COHSEX Hamiltonian within the Kohn-Sham basis to obtain quasiparticle wave functions and uses the resulting orbitals to construct the GW Σ in the diagonal form. We apply both methods to a molecular system, silane, and to two bulk systems, Si and Ge under pressure. For silane, both methods give good quasiparticle wave functions and energies. Both methods give good band gaps for bulk silicon and maintain good agreement with experiment. Further, the sc -COHSEX+GW method solves the qualitatively incorrect DFT mean-field starting point (having a band overlap) in bulk Ge under pressure.

  1. Self-consistent klystron simulations

    SciTech Connect

    Carlsten, B.E.; Tallerico, P.J.

    1985-01-01

    A numerical analysis of large-signal klystron behavior based on general wave-particle interaction theory is presented. The computer code presented is tailored for the minimum amount of complexity needed in klystron simulation. The code includes self-consistent electron motion, space-charge fields, and intermediate and output fields. It also includes use of time periodicity to simplify the problem, accurate representation of the space-charge fields, accurate representation of the cavity standing-wave fields, and a sophisticated particle-pushing routine. In the paper, examples are given that show the effects of cavity detunings, of varying the magnetic field profile, of electron beam asymmetries from the gun, and of variations in external load impedance. 4 refs., 7 figs.

  2. Self-consistent flattened isochrones

    NASA Astrophysics Data System (ADS)

    Binney, James

    2014-05-01

    We present a family of self-consistent axisymmetric stellar systems that have analytic distribution functions (DFs) of the form f(J), so they depend on three integrals of motion and have triaxial velocity ellipsoids. The models, which are generalizations of Hénon's isochrone sphere, have four dimensionless parameters, two determining the part of the DF that is even in Lz and two determining the odd part of the DF (which determines the azimuthal velocity distribution). Outside their cores, the velocity ellipsoids of all models tend to point to the model's centre, and we argue that this behaviour is generic, so near the symmetry axis of a flattened model, the long axis of the velocity ellipsoid is naturally aligned with the symmetry axis and not perpendicular to it as in many published dynamical models of well-studied galaxies. By varying one of the DF parameters, the intensity of rotation can be increased from zero up to a maximum value set by the requirement that the DF be non-negative. Since angle-action coordinates are easily computed for these models, they are ideally suited for perturbative treatments and stability analysis. They can also be used to choose initial conditions for an N-body model that starts in perfect equilibrium, and to model observations of early-type galaxies. The modelling technique introduced here is readily extended to different radial density profiles, more complex kinematics and multicomponent systems. A number of important technical issues surrounding the determination of the models' observable properties are explained in two appendices.

  3. Two-particle self-consistent approach to unconventional superconductivity

    NASA Astrophysics Data System (ADS)

    Otsuki, Junya

    2012-03-01

    A nonperturbative approach to unconventional superconductivity is developed based on the idea of two-particle self-consistent (TPSC) theory by Vilk and Tremblay. A sum rule, which the momentum-dependent pairing susceptibility satisfies, is derived. An effective pairing interaction between quasiparticles is determined so that the susceptibility should fulfill this exact sum rule, in which fluctuations belonging to different symmetries couple at finite momentum. It is demonstrated that the mode coupling between d-wave and s-wave pairing fluctuations leads to suppression of the d-wave fluctuation near the Mott insulator.

  4. GW and Bethe-Salpeter study of small water clusters

    NASA Astrophysics Data System (ADS)

    Blase, Xavier; Boulanger, Paul; Bruneval, Fabien; Fernandez-Serra, Marivi; Duchemin, Ivan

    2016-01-01

    We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H2O)n water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green's function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G0W0@PBE or G0W0@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G0W0 description of the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G0W0 and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the electron-hole interaction.

  5. Self-Consistent Magnetosphere-Ionosphere Coupling

    NASA Technical Reports Server (NTRS)

    Six, N. Frank (Technical Monitor); Khazanov, G. V.; Newman, T. S.; Liemohn, M. W.; Fok, M. C.; Spiro, R. W.

    2002-01-01

    A self-consistent ring current (RC) model has been developed that couples electron and ion magnetospheric dynamics with the calculation of the electric field. Two new features were taken into account in order to close the self-consistent magnetosphere-ionosphere coupling loop. First, in addition to the RC ions, we have solved an electron kinetic equation in our model. Second, using the relation of Galand and Richmond, we have calculated the height integrated ionospheric conductances as a function of the precipitated high energy magnetospheric electrons and ions that are produced by our model. To validate the results of our model we simulate the magnetic storm of May 2, 1986, a storm that has been comprehensively studied by Fok et al., and have compared our results with different theoretical approaches. The self-consistent inclusion of the hot electrons and their effect on the conductance results in deeper penetration of the magnetospheric electric field. In addition, a slight westward rotation of the potential pattern (compared to previous self-consistent results) is evident in the inner magnetosphere. These effects change the hot plasma distribution, especially by allowing increased access of plasma sheet ions and electrons to low L shells.

  6. The ideas behind self-consistent expansion

    NASA Astrophysics Data System (ADS)

    Schwartz, Moshe; Katzav, Eytan

    2008-04-01

    In recent years we have witnessed a growing interest in various non-equilibrium systems described in terms of stochastic nonlinear field theories. In some of those systems, like KPZ and related models, the interesting behavior is in the strong coupling regime, which is inaccessible by traditional perturbative treatments such as dynamical renormalization group (DRG). A useful tool in the study of such systems is the self-consistent expansion (SCE), which might be said to generate its own 'small parameter'. The self-consistent expansion (SCE) has the advantage that its structure is just that of a regular expansion, the only difference is that the simple system around which the expansion is performed is adjustable. The purpose of this paper is to present the method in a simple and understandable way that hopefully will make it accessible to a wider public working on non-equilibrium statistical physics.

  7. Self-Consistent Random Phase Approximation

    NASA Astrophysics Data System (ADS)

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

    2012-02-01

    We report self-consistent Random Phase Approximation (RPA) calculations within the Density Functional Theory. The calculations are performed by the direct minimization scheme for the optimized effective potential method developed by Yang et al. [1]. We show results for the dissociation curve of H2^+, H2 and LiH with the RPA, where the exchange correlation kernel has been set to zero. For H2^+ and H2 we also show results for RPAX, where the exact exchange kernel has been included. The RPA, in general, over-correlates. At intermediate distances a maximum is obtained that lies above the exact energy. This is known from non-self-consistent calculations and is still present in the self-consistent results. The RPAX energies are higher than the RPA energies. At equilibrium distance they accurately reproduce the exact total energy. In the dissociation limit they improve upon RPA, but are still too low. For H2^+ the RPAX correlation energy is zero. Consequently, RPAX gives the exact dissociation curve. We also present the local potentials. They indicate that a peak at the bond midpoint builds up with increasing bond distance. This is expected for the exact KS potential.[4pt] [1] W. Yang, and Q. Wu, Phys. Rev. Lett., 89, 143002 (2002)

  8. Density neutron self-consistent caliper

    SciTech Connect

    Paske, W.C.; Rodney, P.F.; Roeder, R.A.

    1988-12-20

    This patent describes a system for determining the caliber of a borehole during drilling operations in an earth formation, comprising: first means adapted to make a first measurement of a first physical characteristic of an interior property of the formation; second means adapted to make a second measurement of a second physical characteristic of an interior property of the formation. The second physical characteristic being different from the first physical characteristic; means for determining the lithology of the formation; and means to compare the first and second measurements and to initiate an interation process based at least in part upon the determined lithology, to determine a self-consistent borehole caliber.

  9. Plasma Diffusion in Self-Consistent Fluctuations

    NASA Technical Reports Server (NTRS)

    Smets, R.; Belmont, G.; Aunai, N.

    2012-01-01

    The problem of particle diffusion in position space, as a consequence ofeleclromagnetic fluctuations is addressed. Numerical results obtained with a self-consistent hybrid code are presented, and a method to calculate diffusion coefficient in the direction perpendicular to the mean magnetic field is proposed. The diffusion is estimated for two different types of fluctuations. The first type (resuiting from an agyrotropic in itiai setting)is stationary, wide band white noise, and associated to Gaussian probability distribution function for the magnetic fluctuations. The second type (result ing from a Kelvin-Helmholtz instability) is non-stationary, with a power-law spectrum, and a non-Gaussian probabi lity distribution function. The results of the study allow revisiting the question of loading particles of solar wind origin in the Earth magnetosphere.

  10. Plasma diffusion in self-consistent fluctuations

    SciTech Connect

    Smets, R.; Belmont, G.; Aunai, N.; Rezeau, L.

    2011-10-15

    The problem of particle diffusion in position space, as a consequence of electromagnetic fluctuations is addressed. Numerical results obtained with a self-consistent hybrid code are presented, and a method to calculate diffusion coefficient in the direction perpendicular to the mean magnetic field is proposed. The diffusion is estimated for two different types of fluctuations. The first type (resulting from an agyrotropic initial setting) is stationary, wide band white noise, and associated to Gaussian probability distribution function for the magnetic fluctuations. The second type (resulting from a Kelvin-Helmholtz instability) is non-stationary, with a power-law spectrum, and a non-Gaussian probability distribution function. The results of the study allow revisiting the question of loading particles of solar wind origin in the Earth magnetosphere.

  11. Self-Consistent Scattering and Transport Calculations

    NASA Astrophysics Data System (ADS)

    Hansen, S. B.; Grabowski, P. E.

    2015-11-01

    An average-atom model with ion correlations provides a compact and complete description of atomic-scale physics in dense, finite-temperature plasmas. The self-consistent ionic and electronic distributions from the model enable calculation of x-ray scattering signals and conductivities for material across a wide range of temperatures and densities. We propose a definition for the bound electronic states that ensures smooth behavior of these measurable properties under pressure ionization and compare the predictions of this model with those of less consistent models for Be, C, Al, and Fe. SNL is a multi-program laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp, for the U.S. DoE NNSA under contract DE-AC04-94AL85000. This work was supported by DoE OFES Early Career grant FWP-14-017426.

  12. Quasiparticle properties of Ge(111)-2 times 1 surface

    SciTech Connect

    Zhu, X.; Louie, S.G.

    1992-08-01

    We have studied from first principles the quasiparticle properties of the 2 {times} 1 reconstructed (111) surface of Ge. Quasiparticle energies are calculated using the GW expansion of the electron self energy operator. The calculations explain a spectrum of experimental results obtained from photoemission, inverse photoemission, optical absorption, scanning tunneling microscopy, etc., for this surface. We also present a quasiparticle theory for the photoelectric threshold and examine the effects of many body corrections for this quantity.

  13. Self consistency grouping: a stringent clustering method

    PubMed Central

    2012-01-01

    Background Numerous types of clustering like single linkage and K-means have been widely studied and applied to a variety of scientific problems. However, the existing methods are not readily applicable for the problems that demand high stringency. Methods Our method, self consistency grouping, i.e. SCG, yields clusters whose members are closer in rank to each other than to any member outside the cluster. We do not define a distance metric; we use the best known distance metric and presume that it measures the correct distance. SCG does not impose any restriction on the size or the number of the clusters that it finds. The boundaries of clusters are determined by the inconsistencies in the ranks. In addition to the direct implementation that finds the complete structure of the (sub)clusters we implemented two faster versions. The fastest version is guaranteed to find only the clusters that are not subclusters of any other clusters and the other version yields the same output as the direct implementation but does so more efficiently. Results Our tests have demonstrated that SCG yields very few false positives. This was accomplished by introducing errors in the distance measurement. Clustering of protein domain representatives by structural similarity showed that SCG could recover homologous groups with high precision. Conclusions SCG has potential for finding biological relationships under stringent conditions. PMID:23320864

  14. Towards a unified description of ground and excited state properties: GW vs RPA and beyond

    NASA Astrophysics Data System (ADS)

    Rinke, Patrick

    2015-03-01

    In the quest for finding an ``optimal'' first principles electronic structure method, that combines accuracy and tractability with transferability across different chemical environments and dimensionalities (e.g. molecules, wires/tubes, surfaces, solids), the treatment of exchange and correlation in terms of ``exact-exchange plus correlation in the random-phase approximation (EX+cRPA)'' offers a promising avenue. Likewise one can express the same level of theory in the Green's function context through the GW approximation, which has the additional advantage that quasiparticle spectra as measured by direct and inverse photoemission become accessible. In this talk I will contrast both approaches and present the latest results from our continuous assessment. We find that self-consistent (sc) GW provides excellent charge densities, which is particularly important for charge transfer systems. Spectral properties for closed shell molecules are generally in good agreement with photoemission spectra, although a judicial choice of the starting point in perturbative G0W0 calculations can outperform scGW. Other ground state properties do not improve over EX+cRPA calculations. EX+cRPA, on the other hand, provides a good description of the ground state even for challenging cases like chemical reaction barrier heights and the f-electron metal cerium. The notorious underbinding of EX+cRPA can be corrected by going beyond RPA to renormalised second order perturbation theory (rPT2) that gives the overall most balanced performance. I will also discuss the associated rPT2 self-energy that goes beyond GW .

  15. Neutrinoless double {beta}-decay nuclear matrix elements within the SRQRPA with self-consistent short range correlations

    SciTech Connect

    Benes, Petr; Simkovic, Fedor

    2009-11-09

    The nuclear matrix elements M{sup 0v} of the neutrinoless double beta decay (0v{beta}{beta}-decay) are systematically evaluated using the self-consistent renormalized quasiparticle random phase approximation (SRQRPA). The residual interaction and the two-nucleon short-range correlations are derived from the charge-dependent Bonn (CD-Bonn) potential. The importance of further progress in the calculation of the 0v{beta}{beta}-decay nuclear matrix elements is stressed.

  16. Spin-Orbit Effects in the Quasiparticle Bandstructure of Noble Metals

    NASA Astrophysics Data System (ADS)

    Mustafa, Jamal; Louie, Steven

    2014-03-01

    Applications of the GW approximation to the electron self-energy have proven quite successful for calculating the quasiparticle properties of materials. We find that for the noble metals, in line with previous work in such calculations, the semicore states need to be taken into account. We show that, with these semicore states, a large cutoff must be used to describe the screening and, in turn, a large number of empty states must be included. Taking all of this into account, and carefully checking convergence, shows G0W0 can describe experimental results from angle-resolved photoemission spectroscopy quite well when the effects of spin-orbit coupling is also included. We compare our results to recent self-consistent GW calculations on gold. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

  17. Self-Consistent-Field Calculation on Lithium Hydride for Undergraduates.

    ERIC Educational Resources Information Center

    Rioux, Frank; Harriss, Donald K.

    1980-01-01

    Describes a self-consistent-field-linear combination of atomic orbitals-molecular orbital calculation on the valence electrons of lithium hydride using the method of Roothaan. This description is intended for undergraduate physics students.

  18. Self-consistent dynamics of a Josephson junction in the presence of an arbitrary environment.

    PubMed

    Joyez, Philippe

    2013-05-24

    We derive microscopically the dynamics associated with the dc Josephson effect in a superconducting tunnel junction interacting with an arbitrary electromagnetic environment. To do so, we extend to superconducting junctions the so-called P(E) theory (see, e.g., Ingold and Nazarov, arXiv:cond-mat/0508728) that accurately describes the interaction of a nonsuperconducting tunnel junction with its environment. We show the dynamics of this system is described by a small set of coupled correlation functions that take into account both Cooper pair and quasiparticle tunneling. When the phase fluctuations are small the problem is fully solved self-consistently, using and providing the exact linear admittance Y(ω) of the interacting junction. PMID:23745914

  19. GW100: Benchmarking G0W0 for Molecular Systems.

    PubMed

    van Setten, Michiel J; Caruso, Fabio; Sharifzadeh, Sahar; Ren, Xinguo; Scheffler, Matthias; Liu, Fang; Lischner, Johannes; Lin, Lin; Deslippe, Jack R; Louie, Steven G; Yang, Chao; Weigend, Florian; Neaton, Jeffrey B; Evers, Ferdinand; Rinke, Patrick

    2015-12-01

    We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations. PMID:26642984

  20. Quasiparticle energies and excitonic effects in dense solid hydrogen near metallization

    NASA Astrophysics Data System (ADS)

    Dvorak, Marc; Chen, Xiao-Jia; Wu, Zhigang

    2014-07-01

    We investigate the crucial metallization pressure of the Cmca-12 phase of solid hydrogen (H) using many-body perturbation theory within the GW approximation. We consider the effects of self-consistency, plasmon-pole models, and the vertex correction on the quasiparticle band gap (Eg). Our calculations show that self-consistency leads to an increase in Eg by 0.33 eV over the one-shot G0W0 approach. Because of error cancellation between the effects of self-consistency and the vertex correction, the simplest G0W0 method underestimates Eg by only 0.16 eV compared with the prediction of the more accurate GWΓ approach. Employing the plasmon-pole models underestimates Eg by 0.1-0.2 eV compared to the full-frequency numerical integration results. We thus predict a metallization pressure around 280 GPa, instead of 260 GPa predicted previously. Furthermore, we compute the optical absorption including the electron-hole interaction by solving the Bethe-Salpeter equation (BSE). The resulting absorption spectra demonstrate substantial redshifts and enhancement of absorption peaks compared to the calculated spectra neglecting excitonic effects. We find that the exciton binding energy decreases with increasing pressure from 66 meV at 100 GPa to 12 meV at 200 GPa due to the enhanced electronic screening as solid H approaches metallization. Because optical measurements are so important in identifying the structure of solid H, our BSE results should improve agreement between theory and experiment.

  1. Exact-exchange-based quasiparticle calculations

    SciTech Connect

    Aulbur, Wilfried G.; Staedele, Martin; Goerling, Andreas

    2000-09-15

    One-particle wave functions and energies from Kohn-Sham calculations with the exact local Kohn-Sham exchange and the local density approximation (LDA) correlation potential [EXX(c)] are used as input for quasiparticle calculations in the GW approximation (GWA) for eight semiconductors. Quasiparticle corrections to EXX(c) band gaps are small when EXX(c) band gaps are close to experiment. In the case of diamond, quasiparticle calculations are essential to remedy a 0.7 eV underestimate of the experimental band gap within EXX(c). The accuracy of EXX(c)-based GWA calculations for the determination of band gaps is as good as the accuracy of LDA-based GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium- and wide-gap materials. The valence band width of medium- (wide-) gap materials is reduced (increased) in EXX(c) compared to the LDA. Quasiparticle corrections lead to a further reduction (increase). As a consequence, EXX(c)-based quasiparticle calculations give valence band widths that are generally 1-2 eV smaller (larger) than experiment for medium- (wide-) gap materials. (c) 2000 The American Physical Society.

  2. An approach to a self-consistent nuclear energy system

    SciTech Connect

    Fujii-e, Yoichi ); Arie, Kazuo; Endo, Hiroshi )

    1992-01-01

    A nuclear energy system should provide a stable supply of energy without endangering the environment or humans. If there is fear about exhausting world energy resources, accumulating radionuclides, and nuclear reactor safety, tension is created in human society. Nuclear energy systems of the future should be able to eliminate fear from people's minds. In other words, the whole system, including the nuclear fuel cycle, should be self-consistent. This is the ultimate goal of nuclear energy. If it can be realized, public acceptance of nuclear energy will increase significantly. In a self-consistent nuclear energy system, misunderstandings between experts on nuclear energy and the public should be minimized. The way to achieve this goal is to explain using simple logic. This paper proposes specific targets for self-consistent nuclear energy systems and shows that the fast breeder reactor (FBR) lies on the route to attaining the final goal.

  3. Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere

    NASA Astrophysics Data System (ADS)

    Schindlmayr, Arno

    2013-02-01

    The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated numerically even for very simple systems. In this paper I describe a nontrivial model consisting of two electrons on the surface of a sphere, interacting with the normal long-range Coulomb potential, and show that the GW self-energy, in the absence of self-consistency, can in fact be derived completely analytically in this case. The resulting expression is subsequently used to analyze the convergence of the energy gap between the highest occupied and the lowest unoccupied quasiparticle orbital with respect to the total number of states included in the spectral summations. The asymptotic formula for the truncation error obtained in this way, whose dominant contribution is proportional to the cutoff energy to the power -3/2, may be adapted to extrapolate energy gaps in other systems.

  4. Ishimori-I equation with self-consistent sources

    SciTech Connect

    Hu Juan; Hu Xingbiao; Tam, H.-W.

    2009-05-15

    In this paper, Grammian solutions of the Ishimori-I (Ish-I) equation are first obtained by Hirota's direct method. Utilizing the source generation procedure, this equation with self-consistent sources is then presented and the corresponding Grammian solutions are derived. Finally, as a simple case, the (1,1) dromion solution is examined.

  5. Self-Consistent Magnetosphere-Ionosphere Coupling: Theoretical Studies

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Newman, T. S.; Liemohn, M. W.; Fok, M.-C.; Spiro, R. W.; Six, N. Frank (Technical Monitor)

    2002-01-01

    A self-consistent ring current (RC) model has been developed that couples electron and ion magnetospheric dynamics with the calculation of the electric field. Two new features were taken into account in order to close the self-consistent magnetosphere- ionosphere coupling loop. First, in addition to the RC ions, we solve an electron kinetic equation in our model. Second, using the relation of Galand and Richmond [2001], we calculate the height integrated ionospheric conductances as a function of the precipitated high energy magnetospheric electrons and ions that are produced by our code. To validate the results of our model we simulate the magnetic storm of May 2, 1986, a storm that has has been comprehensively studied, and compare our results with different theoretical approaches. The self-consistent inclusion of the hot electrons and, their effect on the conductance results in deeper penetration of the magnetospheric electric field. In addition, a slight westward rotation of the potential pattern (compared to previous self-consistent results) is evident in the inner magnetosphere. This changes the hot plasma distribution, especially by allowing increased access of plasma sheet ions and electrons to low L shells.

  6. Evolution of inhomogeneous condensates: Self-consistent variational approach

    SciTech Connect

    Boyanovsky, D.; Cooper, F.; de Vega, H.J.; Sodano, P.

    1998-07-01

    We establish a self-consistent variational framework that allows us to study numerically the non-equilibrium evolution of non-perturbative inhomogeneous field configurations including quantum back reaction effects. After discussing the practical merits and disadvantages of different approaches we provide a closed set of local and renormalizable update equations that determine the dynamical evolution of inhomogeneous condensates and can be implemented numerically. These incorporate self-consistently the back reaction of quantum fluctuations and particle production. This program requires the solution of a self-consistent inhomogeneous problem to provide initial Cauchy data for the inhomogeneous condensates and Green`s functions. We provide a simple solvable ansatz for such an initial value problem for the sine-Gordon and {phi}{sup 4} quantum field theories in one spatial dimension. We compare exact known results of the sine-Gordon model to this simple ansatz. We also study the linear sigma model in the large N limit in three spatial dimensions as a microscopic model for pion production in ultrarelativistic collisions. We provide a solvable self-consistent ansatz for the initial value problem with cylindrical symmetry. For this case we also obtain a closed set of local and renormalized update equations that can be numerically implemented. A novel phenomenon of spinodal instabilities and pion production arises as a result of a Klein paradox for large amplitude inhomogeneous condensate configurations. {copyright} {ital 1998} {ital The American Physical Society}

  7. The Self-Consistency Model of Subjective Confidence

    ERIC Educational Resources Information Center

    Koriat, Asher

    2012-01-01

    How do people monitor the correctness of their answers? A self-consistency model is proposed for the process underlying confidence judgments and their accuracy. In answering a 2-alternative question, participants are assumed to retrieve a sample of representations of the question and base their confidence on the consistency with which the chosen…

  8. Efficient self-consistent quantum transport simulator for quantum devices

    SciTech Connect

    Gao, X. Mamaluy, D.; Nielsen, E.; Young, R. W.; Lilly, M. P.; Bishop, N. C.; Carroll, M. S.; Muller, R. P.; Shirkhorshidian, A.

    2014-04-07

    We present a self-consistent one-dimensional (1D) quantum transport simulator based on the Contact Block Reduction (CBR) method, aiming for very fast and robust transport simulation of 1D quantum devices. Applying the general CBR approach to 1D open systems results in a set of very simple equations that are derived and given in detail for the first time. The charge self-consistency of the coupled CBR-Poisson equations is achieved by using the predictor-corrector iteration scheme with the optional Anderson acceleration. In addition, we introduce a new way to convert an equilibrium electrostatic barrier potential calculated from an external simulator to an effective doping profile, which is then used by the CBR-Poisson code for transport simulation of the barrier under non-zero biases. The code has been applied to simulate the quantum transport in a double barrier structure and across a tunnel barrier in a silicon double quantum dot. Extremely fast self-consistent 1D simulations of the differential conductance across a tunnel barrier in the quantum dot show better qualitative agreement with experiment than non-self-consistent simulations.

  9. Efficient self-consistent quantum transport simulator for quantum devices

    NASA Astrophysics Data System (ADS)

    Gao, X.; Mamaluy, D.; Nielsen, E.; Young, R. W.; Shirkhorshidian, A.; Lilly, M. P.; Bishop, N. C.; Carroll, M. S.; Muller, R. P.

    2014-04-01

    We present a self-consistent one-dimensional (1D) quantum transport simulator based on the Contact Block Reduction (CBR) method, aiming for very fast and robust transport simulation of 1D quantum devices. Applying the general CBR approach to 1D open systems results in a set of very simple equations that are derived and given in detail for the first time. The charge self-consistency of the coupled CBR-Poisson equations is achieved by using the predictor-corrector iteration scheme with the optional Anderson acceleration. In addition, we introduce a new way to convert an equilibrium electrostatic barrier potential calculated from an external simulator to an effective doping profile, which is then used by the CBR-Poisson code for transport simulation of the barrier under non-zero biases. The code has been applied to simulate the quantum transport in a double barrier structure and across a tunnel barrier in a silicon double quantum dot. Extremely fast self-consistent 1D simulations of the differential conductance across a tunnel barrier in the quantum dot show better qualitative agreement with experiment than non-self-consistent simulations.

  10. SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.

    ERIC Educational Resources Information Center

    MORSE, STANLEY J.; GERGEN, KENNETH J.

    TO DISCOVER HOW A PERSON'S (P) SELF-CONCEPT IS AFFECTED BY THE CHARACTERISTICS OF ANOTHER (O) WHO SUDDENLY APPEARS IN THE SAME SOCIAL ENVIRONMENT, SEVERAL QUESTIONNAIRES, INCLUDING THE GERGEN-MORSE (1967) SELF-CONSISTENCY SCALE AND HALF THE COOPERSMITH SELF-ESTEEM INVENTORY, WERE ADMINISTERED TO 78 UNDERGRADUATE MEN WHO HAD ANSWERED AN AD FOR WORK…

  11. The development of an instrument to measure self-consistency.

    PubMed

    Zhan, L; Shen, C

    1994-09-01

    The maintenance of self-consistency is a task that engages elderly people, and it can be viewed as an indicator of how well a person can cope with stress in the ageing process. However, there is no reliable and valid instrument to date that measures this phenomenon. To help elderly people to accomplish the task warrants the necessity to develop an instrument to measure self-consistency. The purpose of this study was to develop an instrument to measure self-consistency in elderly people with chronic conditions. The Self-Consistency Scale (SCS) was designed and administered to hearing-impaired elderly people (n = 130) in the north-east part of the USA. Psychometric properties of the SCS were evaluated and the results indicated a promising psychometric integrity. The obtained alpha coefficient for the SCS total scale was 0.89, with a score range of 51-104 and a mean total score of 85.10 (SD = 11.04). Convergent validity of the SCS was established by correlating the SCS to a Visual Analogue Scale--A Sense of Self (VAS), r = 0.60 (P < 0.01). Divergent validity with the Geriatric Depression Scale (GDS) was established, r = -0.57 (P < 0.01). Maximum likelihood factor analysis with oblimin rotation resulted in a two-factor solution: Factor I, self-knowledge; and Factor II, stability of self-concept. PMID:7963057

  12. Final Report Fermionic Symmetries and Self consistent Shell Model

    SciTech Connect

    Larry Zamick

    2008-11-07

    In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with "anomoulous" magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them.The importance of a self consistent shell model was emphasized.

  13. Self-consistent nonperturbative theory for classical systems.

    PubMed

    Mederos, L; Navascués, G; Velasco, E

    2002-01-01

    We construct a self-consistent nonperturbative theory for the structure and thermodynamics of a classical system of particles that goes beyond the usual approaches based on perturbation theory. Our theory, which gives accurate predictions for the phase diagram, is based on two ingredients: first, use is made of an exact expression for the free energy of a many-body system in terms of a reference system and a coupling integral connecting the latter to the final system; second, correlation functions may be very accurately approximated using a number of sum rules relating the radial distribution function with thermodynamic quantities. Consistency between the coupling integral expression and the sum rules may be achieved by means of a self-consistent process. PMID:11800760

  14. Self-consistent calculations of alpha-decay energies

    SciTech Connect

    Tolokonnikov, S. V.; Lutostansky, Yu. S.; Saperstein, E. E.

    2013-06-15

    On the basis of the self-consistent theory of finite Fermi systems, the energies of alphadecay chains were calculated for several new superheavy nuclei discovered recently in experiments of the Dubna-Livermore Collaboration headed by Yu.Ts. Oganessian. The approach in question is implemented on the basis of the generalized method of the density functional proposed by Fayans and his coauthors. The version used here relies on the functional DF3-a proposed recently for describing a wide array of nuclear data, including data on superheavy nuclei. A detailed comparison of the results obtained on this basis with the predictions of different approaches, including the self-consistent Skyrme-Hartree-Fock method, the micro-macro method in the version developed by Sobiczewski and his coauthors, and the phenomenological method of Liran and his coauthors, is performed. The resulting alpha-decay energies are used to calculate respective lifetimes with the aid of the phenomenological Parkhomenko-Sobiczewski formula.

  15. Self-consistent Castaing Distribution of Solar Wind Turbulent Fluctuations

    NASA Astrophysics Data System (ADS)

    Sorriso-Valvo, L.; Marino, R.; Lijoi, L.; Perri, S.; Carbone, V.

    2015-07-01

    The intermittent behavior of solar wind turbulent fluctuations has often been investigated through the modeling of their probability distribution functions (PDFs). Among others, the Castaing model has successfully been used in the past. In this paper, the energy dissipation field of solar wind turbulence has been studied for fast, slow, and polar wind samples recorded by Helios 2 and Ulysses spacecraft. The statistical description of the dissipation rate has then been used to remove intermittency through conditioning of the PDFs. Based on such observation, a self-consistent, parameter-free Castaing model is presented. The self-consistent model is tested against experimental PDFs, showing good agreement and supporting the picture of a multifractal energy cascade at the origin of solar wind intermittency.

  16. The Kelvin equation and self-consistent nucleation theory

    SciTech Connect

    Wilemski, G. |

    1995-07-15

    Issues of self-consistency are reviewed for several unary equilibrium size distributions based on the capillarity approximation. Some apparent difficulties of interpretation are resolved. In terms of the kinetic approach to nucleation theory, the influence of self-consistency on the nucleation rate is shown to arise entirely from differences in the dimer evaporation rates for nearly all versions of classical theory. The nucleation rate behavior of the Kelvin model is explored. In this model, the Kelvin equation is used to prescribe all cluster evaporation rates. Nucleation rates predicted by the Kelvin model are quantitatively similar to those of the self-consistent classical (SCC) theory, but not to other simple versions of the classical theory. This behavior arises entirely from the relatively close coincidence of the SCC and Kelvin dimer evaporation rates. This means that, for the distribution-based versions of classical theory, the SCC model is the closest analogue of the Kelvin model. Because the Kelvin equation is fundamentally inadequate for very small clusters, the close relationship between the Kelvin and SCC formulations indicates that both are equally lacking in fundamental justification. The Kelvin model may, however, have some pragmatic utility, and a simple analytical rate expression is also derived for it to simplify the calculation of nucleation rates for this model. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  17. Superfluid 4He dynamics beyond quasiparticle excitations

    NASA Astrophysics Data System (ADS)

    Beauvois, K.; Campbell, C. E.; Dawidowski, J.; Fâk, B.; Godfrin, H.; Krotscheck, E.; Lauter, H.-J.; Lichtenegger, T.; Ollivier, J.; Sultan, A.

    2016-07-01

    The dynamics of superfluid 4He at and above the Landau quasiparticle regime is investigated by high-precision inelastic neutron scattering measurements of the dynamic structure factor. A highly structured response is observed above the familiar phonon-maxon-roton spectrum, characterized by sharp thresholds for phonon-phonon, maxon-roton, and roton-roton coupling processes. The experimental dynamic structure factor is compared to the calculation of the same physical quantity by a dynamic many-body theory including three-phonon processes self-consistently. The theory is found to provide a quantitative description of the dynamics of the correlated bosons for energies up to about three times that of the Landau quasiparticles.

  18. Quasiparticle band structure of HgSe

    SciTech Connect

    Rohlfing, M.; Louie, S.G.

    1998-04-01

    Motivated by a recent discussion about the existence of a fundamental gap in HgSe [Phys. Rev. Lett. {bold 78}, 3165 (1997)], we calculate the quasiparticle band structure of HgSe within the GW approximation for the electron self-energy. The band-structure results show that HgSe is a semimetal, which is in agreement with most experimental data. We observe a strong wave-vector dependence of the self-energy of the lowest conduction band, leading to an increased dispersion and a small effective mass. This may help to interpret recent photoemission spectroscopy measurements. {copyright} {ital 1998} {ital The American Physical Society}

  19. Stellar Turbulent Convection: A Self-consistent Model

    NASA Astrophysics Data System (ADS)

    Canuto, V. M.; Goldman, I.; Mazzitelli, I.

    1996-12-01

    We present a self-consistent model for stellar turbulent convection that is similar in spirit to the CM model (Canuto & Mazzitelli 1991) since it accounts for the full spectrum of the turbulent eddies rather than only one eddy, as done in the mixing length theory (MLT). The model differs from the CM model in the treatment of the rate of energy input nS(k) from the source that generates the turbulence. In the present model, nS(k) is controlled by both the source and the turbulence it ultimately generates, thus ensuring a self-consistent modeling of the turbulence. This improves the CM model in which nS(k) was taken to be equal to the growth rate of the linear unstable convective modes. However, since the formulation of a self-consistent treatment is far from simple, we were forced to use a representation of the nonlinear interactions less complete than the one in the CM model. The ensuing equations were solved numerically for a wide range of convective efficiencies. The results are the convective flux, the mean square turbulent velocity, the root mean squared turbulent pressure and the turbulent viscosity. We implemented the model in the ATON stellar structure code and computed the evolution of a solar model. The results are generally similar to those of the CM model and thus quite different from the MLT. The present model requires a smaller overshoot into the upper radiative zone than does the CM model, in accord with recent empirical estimates. Application to Population II stars and comparison with the very metal-poor globular cluster M68 yields an age in the range 11-12 Gyr. This is somewhat younger than the CM age, which in turn is younger than the corresponding MLT age, a result of possible cosmological interest

  20. Self-consistency based control scheme for magnetization dynamics

    SciTech Connect

    Albuquerque, G.; Miltat, J.; Thiaville, A.

    2001-06-01

    A numerical framework is presented for the solution of the Landau{endash}Lifshitz{endash}Gilbert equation of magnetization motion using a semi-implicit Crank{endash}Nicholson integration scheme. Along with the details of both space and time domain discretizations, we report on the development of a physically based self-consistency criterion that allows for a quantitative measurement of error in dynamic micromagnetic simulations. In essence, this criterion relies in recalculating from actual magnetization motion the imposed phenomenological damping constant. Test calculations were performed with special attention paid to the determination of suitable integration time steps. {copyright} 2001 American Institute of Physics.

  1. a Self-Consistent Model of the Black Hole Evaporation

    NASA Astrophysics Data System (ADS)

    Kawai, Hikaru; Matsuo, Yoshinori; Yokokura, Yuki

    2013-06-01

    We construct a self-consistent model which describes a black hole from formation to evaporation including the backreaction from the Hawking radiation. In the case where a null shell collapses, at the beginning the evaporation occurs, but it stops eventually, and a horizon and singularity appear. On the other hand, in the generic collapse process of a continuously distributed null matter, the black hole evaporates completely without forming a macroscopically large horizon nor singularity. We also find a stationary solution in the heat bath, which can be regarded as a normal thermodynamic object.

  2. Self-Consistent Electromagnetic Modeling of Electron Sources

    SciTech Connect

    Hess, Mark

    2006-11-27

    The modeling of high-brightness electron sources, such as photoinjectors, requires a self-consistent technique for including the electromagnetics of tight electron bunches, as well as, the appropriate conductor boundary conditions of the source. A novel and effective technique for incorporating both of these effects utilizes time-dependent Green's functions. The advantages of this method are that Green's functions are generated by Delta function sources (making them ideal for tight bunch modeling) while simultaneously satisfying the conductor boundary condition. We demonstrate how these methods are used in a newly developed code called IRPSS (Indiana Rf Photocathode Source Simulator), and show initial simulations using IRPSS.

  3. Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.

    PubMed

    Van Damme, Sofie; Bultinck, Patrick; Fias, Stijn

    2009-02-10

    It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis. PMID:26610109

  4. Wavelets in self-consistent electronic structure calculations

    SciTech Connect

    Wei, S.; Chou, M.Y.

    1996-04-01

    We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H{sub 2} and O{sub 2}, using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. {copyright} {ital 1996 The American Physical Society.}

  5. Applicability of self-consistent mean-field theory

    SciTech Connect

    Guo Lu; Sakata, Fumihiko; Zhao Enguang

    2005-02-01

    Within the constrained Hartree-Fock (CHF) theory, an analytic condition is derived to estimate whether a concept of the self-consistent mean field is realized in the level repulsive region. The derived condition states that an iterative calculation of the CHF equation does not converge when the quantum fluctuations coming from two-body residual interaction and quadrupole deformation become larger than a single-particle energy difference between two avoided crossing orbits. By means of numerical calculation, it is shown that the analytic condition works well for a realistic case.

  6. Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

    NASA Astrophysics Data System (ADS)

    Butler, Keith T.; McKechnie, Scott; Azarhoosh, Pooya; van Schilfgaarde, Mark; Scanlon, David O.; Walsh, Aron

    2016-03-01

    The ternary V-VI-VII chalcohalides consist of one cation and two anions. Trivalent antimony—with a distinctive 5s2 electronic configuration—can be combined with a chalcogen (e.g., S or Se) and halide (e.g., Br or I) to produce photoactive ferroelectric semiconductors with similarities to the Pb halide perovskites. We report—from relativistic quasi-particle self-consistent GW theory—that these materials have a multi-valley electronic structure with several electron and hole basins close to the band extrema. We predict ionisation potentials of 5.3-5.8 eV from first-principles for the three materials, and assess electrical contacts that will be suitable for achieving photovoltaic action from these unconventional compounds.

  7. Self-consistent perturbation theory for two dimensional twisted bilayers

    NASA Astrophysics Data System (ADS)

    Shirodkar, Sharmila N.; Tritsaris, Georgios A.; Kaxiras, Efthimios

    Theoretical modeling and ab-initio simulations of two dimensional heterostructures with arbitrary angles of rotation between layers involve unrealistically large and expensive calculations. To overcome this shortcoming, we develop a methodology for weakly interacting heterostructures that treats the effect of one layer on the other as perturbation, and restricts the calculations to their primitive cells. Thus, avoiding computationally expensive supercells. We start by approximating the interaction potential between the twisted bilayers to that of a hypothetical configuration (viz. ideally stacked untwisted layers), which produces band structures in reasonable agreement with full-scale ab-initio calculations for commensurate and twisted bilayers of graphene (Gr) and Gr/hexagonal boron nitride (h-BN) heterostructures. We then self-consistently calculate the charge density and hence, interaction potential of the heterostructures. In this work, we test our model for bilayers of various combinations of Gr, h-BN and transition metal dichalcogenides, and discuss the advantages and shortcomings of the self-consistently calculated interaction potential. Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.

  8. Self-consistent chemical model of partially ionized plasmas

    SciTech Connect

    Arkhipov, Yu. V.; Baimbetov, F. B.; Davletov, A. E.

    2011-01-15

    A simple renormalization theory of plasma particle interactions is proposed. It primarily stems from generic properties of equilibrium distribution functions and allows one to obtain the so-called generalized Poisson-Boltzmann equation for an effective interaction potential of two chosen particles in the presence of a third one. The same equation is then strictly derived from the Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for equilibrium distribution functions in the pair correlation approximation. This enables one to construct a self-consistent chemical model of partially ionized plasmas, correctly accounting for the close interrelation of charged and neutral components thereof. Minimization of the system free energy provides ionization equilibrium and, thus, permits one to study the plasma composition in a wide range of its parameters. Unlike standard chemical models, the proposed one allows one to study the system correlation functions and thereby to obtain an equation of state which agrees well with exact results of quantum-mechanical activity expansions. It is shown that the plasma and neutral components are strongly interrelated, which results in the short-range order formation in the corresponding subsystem. The mathematical form of the results obtained enables one to both firmly establish this fact and to determine a characteristic length of the structure formation. Since the cornerstone of the proposed self-consistent chemical model of partially ionized plasmas is an effective pairwise interaction potential, it immediately provides quite an efficient calculation scheme not only for thermodynamical functions but for transport coefficients as well.

  9. SELF-CONSISTENT SIZE AND VELOCITY DISTRIBUTIONS OF COLLISIONAL CASCADES

    SciTech Connect

    Pan, Margaret; Schlichting, Hilke E. E-mail: hilke@ucla.edu

    2012-03-10

    The standard theoretical treatment of collisional cascades derives a steady-state size distribution assuming a single constant velocity dispersion for all bodies regardless of size. Here we relax this assumption and solve self-consistently for the bodies' steady-state size and size-dependent velocity distributions. Specifically, we account for viscous stirring, dynamical friction, and collisional damping of the bodies' random velocities in addition to the mass conservation requirement typically applied to find the size distribution in a steady-state cascade. The resulting size distributions are significantly steeper than those derived without velocity evolution. For example, accounting self-consistently for the velocities can change the standard q = 3.5 power-law index of the Dohnanyi differential size spectrum to an index as large as q = 4. Similarly, for bodies held together by their own gravity, the corresponding power-law index range 2.88 < q < 3.14 of Pan and Sari can steepen to values as large as q = 3.26. Our velocity results allow quantitative predictions of the bodies' scale heights as a function of size. Together with our predictions, observations of the scale heights for different-sized bodies for the Kuiper belt, the asteroid belt, and extrasolar debris disks may constrain the mass and number of large bodies stirring the cascade as well as the colliding bodies' internal strengths.

  10. Self-Consistent Superthermal Electron Effects on Plasmaspheric Refilling

    NASA Technical Reports Server (NTRS)

    Liemohn, M. W.; Khazanov, G. V.; Moore, T. E.; Guiter, S. M.

    1997-01-01

    The effects of self-consistently including superthermal electrons in the definition of the ambipolar electric field are investigated for the case of plasmaspheric refilling after a geomagnetic storm. By using the total electron population in the hydrodynamic equations, a method for incorporating superthermal electron parameters in the electric field and electron temperature calculation is developed. Also, the ambipolar electric field is included in the kinetic equation for the superthermal electrons through a change of variables using the total energy and the first adiabatic invariant. Calculations based on these changes are performed by coupling time-dependent models of the thermal plasma and superthermal electrons. Results from this treatment of the electric field and the self-consistent development of the solution are discussed in detail. Specifically, there is a decreased thermal electron density in the plasmasphere during the first few minutes of refilling, a slightly accelerated proton shock front, and a decreased superthermal electron flux due to the deceleration by the electric field. The timescales of plasmaspheric refilling are discussed and determined to be somewhat shorter than previously calculated for the thermal plasma and superthermal electron population due to the effects of the field-aligned potential.

  11. Efficient self-consistency for magnetic tight binding

    NASA Astrophysics Data System (ADS)

    Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.

    2011-06-01

    Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_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.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very

  12. Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

    NASA Astrophysics Data System (ADS)

    Lyutorovich, N.; Tselyaev, V.; Speth, J.; Krewald, S.; Grümmer, F.; Reinhard, P.-G.

    2015-10-01

    We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree-Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

  13. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    NASA Astrophysics Data System (ADS)

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn-Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  14. Using Self Consistent Field Theory on Polymeric Mixtures

    NASA Astrophysics Data System (ADS)

    von Konigslow, Kier; Park, Chul; Thompson, Russell

    The ability to predict the solubility of a particular solvent in a polymer fluid is essential to the production of polymer foams. For the past 40 years, the primary model employed to this end has been an expansion of Flory-Huggins lattice fluid theory developed by Sanchez and Lacombe (S-L theory). S-L theory, while useful in the uniform limit, is limited to homogeneous systems. Self-Consistent Field Theory (SCFT), which has long been in use in polymer physics, is a mean-field theory capable of modeling the equilibrium behaviour of both homogeneous and inhomogeneous systems. We are investigating whether SCFT, applied to polymer-solvent mixtures, is in agreement with SL-theory in the homogeneous limit. Should this prove successful, we hope to use SCFT to model more general mixtures, including inhomogeneous nanocellular polymer foam systems.

  15. Self-consistent quantum kinetic theory of diatomic molecule formation

    SciTech Connect

    Forrey, Robert C.

    2015-07-14

    A quantum kinetic theory of molecule formation is presented which includes three-body recombination and radiative association for a thermodynamically closed system which may or may not exchange energy with its surrounding at a constant temperature. The theory uses a Sturmian representation of a two-body continuum to achieve a steady-state solution of a governing master equation which is self-consistent in the sense that detailed balance between all bound and unbound states is rigorously enforced. The role of quasibound states in catalyzing the molecule formation is analyzed in complete detail. The theory is used to make three predictions which differ from conventional kinetic models. These predictions suggest significant modifications may be needed to phenomenological rate constants which are currently in wide use. Implications for models of low and high density systems are discussed.

  16. Linear Multigrid Techniques in Self-consistent Electronic Structure Calculations

    SciTech Connect

    Fattebert, J-L

    2000-05-23

    Ab initio DFT electronic structure calculations involve an iterative process to solve the Kohn-Sham equations for an Hamiltonian depending on the electronic density. We discretize these equations on a grid by finite differences. Trial eigenfunctions are improved at each step of the algorithm using multigrid techniques to efficiently reduce the error at all length scale, until self-consistency is achieved. In this paper we focus on an iterative eigensolver based on the idea of inexact inverse iteration, using multigrid as a preconditioner. We also discuss how this technique can be used for electrons described by general non-orthogonal wave functions, and how that leads to a linear scaling with the system size for the computational cost of the most expensive parts of the algorithm.

  17. Wakes in complex plasmas: A self-consistent kinetic theory

    NASA Astrophysics Data System (ADS)

    Kompaneets, Roman; Morfill, Gregor E.; Ivlev, Alexei V.

    2016-06-01

    In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.

  18. Self-consistent simulation of cyclotron autoresonance maser amplifiers

    SciTech Connect

    Pendergast, K.D.; Danly, B.G.; Temkin, R.J.; Wurtele, J.S.

    1988-04-01

    A self-consistent, one-dimensional model of the cyclotron autoresonance maser (CARM) amplifier is developed, and numerical simulations based on this model are described. Detailed studies of the CARM gain and efficiency for a wide range of initial energy and velocity spreads are presented. The interaction efficiency is found to be substantially increased when the axial magnetic field is tapered. For example, efficiencies of greater than 41 percent are obtained for a 140-GHz CARM amplifier with a tapered axial magnetic field and a 700-kV 4.5-A electron beam with parallel velocity spreads of less than 1 percent. A discussion of the nonlinear bandwidth and interaction sensitivity to axial field inhomogeneities is presented.

  19. Soft core thermodynamics from self-consistent hard core fluids.

    PubMed

    Schöll-Paschinger, Elisabeth; Reiner, Albert

    2006-10-28

    In an effort to generalize the self-consistent Ornstein-Zernike approximation (SCOZA)-an accurate liquid state theory that has been restricted so far to hard core systems-to arbitrary soft core systems we study a combination of SCOZA with a recently developed perturbation theory. The latter was constructed by Ben-Amotz and Stell [J. Phys. Chem. B 108, 6877 (2004)] as a reformulation of the Weeks-Chandler-Andersen [J. Chem. Phys. 54, 5237 (1971)] perturbation theory directly in terms of an arbitrary hard sphere reference system. We investigate the accuracy of the combined approach for the Lennard-Jones fluid in comparison with simulation data and pure perturbation theory predictions and determine the dependence of the thermodynamic properties and the phase behavior on the choice of the effective hard core diameter of the reference system. PMID:17092101

  20. The Brittle-Ductile Transition - A Self-Consistent Approach.

    NASA Astrophysics Data System (ADS)

    Hobbs, B.; Regenauer-Lieb, K.; Ord, A.; Yuen, D. A.

    2006-12-01

    The brittle-ductile transition (BDT) in the Earth is commonly viewed as a switch between two different constitutive behaviors, plastic and viscous, and is represented in models by various formulations. We show that thermal-mechanical coupling leads to a self consistent view where the BDT emerges naturally within one constitutive framework once a critical temperature is attained. Viscous folding occurs above this temperature and brittle fracturing below. Seismic activity is maximised at the BDT. Orogenesis emerges as a thermal-mechanical decoupling near the BDT during flexing of the lithosphere with the development of "crocodile" -like structures, fold-nappe systems and far-travelled thrust sheets. For quartz- feldspar composite materials this transition lies in a critical range of 500 K to 580 K.

  1. Self-Consistent Ornstein-Zernike Approximation for Lattice Gases

    SciTech Connect

    Dickman, R.; Stell, G. |

    1996-08-01

    A self-consistent approximation for the structure factor of three-dimensional lattice gases yields remarkably accurate predictions (less than 3{percent} error over most of the temperature range) for the correlation length, isothermal compressibility, specific heat, and the coexistence curve. Critical temperatures agree to within 0.2{percent}, and other critical properties to within (1{endash}2){percent}, of the best numerical estimates. Until temperature and density are within 1{percent} of their critical values, the approximate {ital effective} critical exponents do not differ appreciably from their estimated exact form; they attain their limiting spherical-model values only much closer to critical. The method should prove useful for a variety of three-dimensional lattice-gas and fluid problems; it is inappropriate to two dimensions, where it predicts criticality at zero temperature. {copyright} {ital 1996 The American Physical Society.}

  2. Wakes in complex plasmas: A self-consistent kinetic theory.

    PubMed

    Kompaneets, Roman; Morfill, Gregor E; Ivlev, Alexei V

    2016-06-01

    In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential. PMID:27415371

  3. Size-extensive vibrational self-consistent field method

    NASA Astrophysics Data System (ADS)

    Keçeli, Murat; Hirata, So

    2011-10-01

    The vibrational self-consistent field (VSCF) method is a mean-field approach to solve the vibrational Schrödinger equation and serves as a basis of vibrational perturbation and coupled-cluster methods. Together they account for anharmonic effects on vibrational transition frequencies and vibrationally averaged properties. This article reports the definition, programmable equations, and corresponding initial implementation of a diagrammatically size-extensive modification of VSCF, from which numerous terms with nonphysical size dependence in the original VSCF equations have been eliminated. When combined with a quartic force field (QFF), this compact and strictly size-extensive VSCF (XVSCF) method requires only quartic force constants of the partial ^4 V / partial Q_i^2 partial Q_j^2 type, where V is the electronic energy and Qi is the ith normal coordinate. Consequently, the cost of a XVSCF calculation with a QFF increases only quadratically with the number of modes, while that of a VSCF calculation grows quartically. The effective (mean-field) potential of XVSCF felt by each mode is shown to be harmonic, making the XVSCF equations subject to a self-consistent analytical solution without matrix diagonalization or a basis-set expansion, which are necessary in VSCF. Even when the same set of force constants is used, XVSCF is nearly three orders of magnitude faster than VSCF implemented similarly. Yet, the results of XVSCF and VSCF are shown to approach each other as the molecular size is increased, implicating the inclusion of unnecessary, nonphysical terms in VSCF. The diagrams of the XVSCF energy expression and their evaluation rules are also proposed, underscoring their connected structures.

  4. Modeling self-consistent multi-class dynamic traffic flow

    NASA Astrophysics Data System (ADS)

    Cho, Hsun-Jung; Lo, Shih-Ching

    2002-09-01

    In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.

  5. Binary nucleation kinetics. I. Self-consistent size distribution

    SciTech Connect

    Wilemski, G.; Wyslouzil, B.E. ||

    1995-07-15

    Using the principle of detailed balance, we derive a new self-consistency requirement, termed the kinetic product rule, relating the evaporation coefficients and equilibrium cluster distribution for a binary system. We use this result to demonstrate and resolve an inconsistency for an idealized Kelvin model of nucleation in a simple binary mixture. We next examine several common forms for the equilibrium distribution of binary clusters based on the capillarity approximation and ideal vapor behavior. We point out fundamental deficiencies for each expression. We also show that each distribution yields evaporation coefficients that formally satisfy the new kinetic product rule but are physically unsatisfactory because they depend on the monomer vapor concentrations. We then propose a new form of the binary distribution function that is free of the deficiencies of the previous functions except for its reliance on the capillarity approximation. This new self-consistent classical (SCC) size distribution for binary clusters has the following properties: It satisfies the law of mass action; it reduces to an SCC unary distribution for clusters of a single component; and it produces physically acceptable evaporation rate coefficients that also satisfy the new kinetic product rule. Since it is possible to construct other examples of similarly well-behaved distributions, our result is not unique in this respect, but it does give reasonable predictions. As an illustration, we calculate binary nucleation rates and vapor activities for the ethanol--hexanol system at 260 K using the new SCC distribution and compare them to experimental results. The theoretical rates are uniformly higher than the experimental values over the entire vapor composition range. Although the predicted activities are lower, we find good agreement between the measured and theoretical slope of the critical vapor activity curve at a constant nucleation rate of 10{sup 7} cm{sup {minus}3} s{sup {minus}2}.

  6. Behavior of one-quasiparticle levels in odd isotonic chains of heavy nuclei

    SciTech Connect

    Adamian, G. G.; Antonenko, N. V.; Kuklin, S. N.; Malov, L. A.; Lu, B. N.; Zhou, S. G.

    2011-08-15

    The low-lying one-quasiparticle states are studied in the isotonic chains with N=147, 149, 151, 153, and 155 within the microscopic-macroscopic and self-consistent approaches. The energies of one-quasiparticle states change rather smoothly in the isotonic chains if there is no cross of the proton subshell. The {alpha}-decay schemes of several nuclei are suggested. The isomeric states in the odd isotopes of Fm and No are discussed.

  7. Quasiparticle energy studies of bulk semiconductors, surfaces and nanotubes

    SciTech Connect

    Blase, X.F.

    1994-12-01

    Effects of many-body effects on electronic excitation energies (quasiparticle band structure) of these materials are explored. GW approximation, including local field effects, for self-energy operator is used to calculate quasi-particle energies. The newly discovered carbon nanotubes are studied; structural stability and band structures are calculated. BN nanotubes are also studied, and their stability is predicted. Unexpected electronic features are predicted for both systems. Filling of carbon nanotubes with metal atoms and the doping of BN nanotubes by carbon and other impurites is also studied. The occupied surface states at H/Si(111)-(1{times}1) surface are studied; it is shown that the electronic structure requires a full quasiparticle calculation even for this simple chemisorption system. The core level shift of the Si 2p levels for atoms near the H/Si(111)-(1{times}1) surface is calculated; a simple first order perturbation theory using pseudopotential and the local density approximation gives good results for the photoemission spectra of the core electrons. The quasiparticle energies of bulk hexagonal BN and those of an isolated BN sheet are studied; this provides an understanding of the quasiparticle band structure of BN nanotubes. A nearly free electron state with a wavefunction in the interlayer or vacuum region composes the bottom of the conduction bands. A mixed-space formalism is presented for calculating the dynamical screening effects and electron self-energy operator in solids; this provides an efficient algorithm to calculate quasiparticle energies for large systems.

  8. Self-consistent dynamical and thermodynamical evolutions of protoplanetary disks.

    NASA Astrophysics Data System (ADS)

    Baillie, K.; Charnoz, S.; Taillifet, E.; Piau, L.

    2012-09-01

    Astronomical observations reveal the diversity of protoplanetary disk evolutions. In order to understand the global evolution of these disks from their birth, during the collapse of the molecular cloud, to their evaporation because of the stellar radiation, many processes with different timescales must be coupled: stellar evolution, thermodynamical evolution, photoevaporation, cloud collapse, viscous spreading... Simulating all these processes simultaneously is beyond the capacity of modern computers. However, by modeling the results of large scale simulations and coupling them with models of viscous evolution, we have designed a one dimension full model of disk evolution. In order to generate the most realistic protoplanetary disk, we minimize the number of input parameters and try to calculate most of them from self-consistent processes, as early as possible in the history of the disk; starting with the collapse of the molecular cloud that feeds the disk in gas. We start from the Hueso and Guillot, 2005 [2] model of disk evolution and couple the radiative transfer description of Calvet et al, 1991 [1] allowing us to handle a non-isothermal disk which midplane temperature is defined by an irradiation term form the central star and a viscous heating term depending on the optical depth of the disk. Our new model of the disk photosphere profile allows us to estimate self-consistent photosphere heights and midplane temperatures at the same time. We then follow the disk evolution using an upgrade of the viscous spreading equation from Lynden-Bell and Pringle, 1981 [3]. In particular, the molecular cloud collapse adds a time varying term to the temporal variation of the surface mass density of the disk, in the same manner that photo-evaporation introduces a density loss term. The central star itself is modeled using recent stellar evolution code described in Piau et al, 2011 [4]. Using the same temperature model in the vertical direction, we estimate 2D thermal maps of

  9. Self-consistent MPI-IO performance requirements and expectations.

    SciTech Connect

    Gropp, W. D.; Kimpe, D.; Ross, R.; Thakur, R.; Traff, J. L.; Mathematics and Computer Science; Univ. of Illinois; Katholieke Univ. Leuven; NEC Laboratories Europe

    2008-01-01

    We recently introduced the idea of self-consistent performance requirements for MPI communication. Such requirements provide a means to ensure consistent behavior of an MPI library, thereby ensuring a degree of performance portability by making it unnecessary for a user to perform implementation-dependent optimizations by hand. For the collective operations in particular, a large number of such rules could sensibly be formulated, without making hidden assumptions about the underlying communication system or otherwise constraining the MPI implementation. In this paper, we extend this idea to the realm of parallel I/O (MPI-IO), where the issues are far more subtle. In particular, it is not always possible to specify performance requirements without making assumptions about the implementation or without a priori knowledge of the I/O access pattern. For such cases, we introduce the notion of performance expectations, which specify the desired behavior for good implementations of MPI-IO. I/O performance requirements as well as expectations could be automatically checked by an appropriate benchmarking tool.

  10. Two regimes of self-consistent heating of charged particles

    SciTech Connect

    Doveil, Fabrice; Macor, Alessandro

    2011-10-15

    An experimental illustration of the transition between two basic transport regimes for wave-particle interaction is reported. A striking feature is that chaos, although present in both regimes, does not need to be invoked to explain the observed behavior. This experimental realization for a theoretical paradigm opens the possibility to check the validity of basic models, as is normally required in physics. Indeed, among seemingly simple problems exhibiting complex behavior is the classical interaction of an electron with electrostatic waves. Launching a low-intensity electron beam in a Traveling Wave Tube (TWT) recently allowed observing the real-world consequences of the richness of the electron trajectory. Here we show that self-consistent effects are nevertheless acting on a modulated test electron beam through the collective excitation of beam modes. The transition between two different particle transport regimes (stochastic diffusion in a set of waves and slow chaos associated to a pulsating separatrix) is directly measured by increasing the amplitude of the excitation.

  11. Two regimes of self-consistent heating of charged particles.

    PubMed

    Doveil, Fabrice; Macor, Alessandro

    2011-10-01

    An experimental illustration of the transition between two basic transport regimes for wave-particle interaction is reported. A striking feature is that chaos, although present in both regimes, does not need to be invoked to explain the observed behavior. This experimental realization for a theoretical paradigm opens the possibility to check the validity of basic models, as is normally required in physics. Indeed, among seemingly simple problems exhibiting complex behavior is the classical interaction of an electron with electrostatic waves. Launching a low-intensity electron beam in a Traveling Wave Tube (TWT) recently allowed observing the real-world consequences of the richness of the electron trajectory. Here we show that self-consistent effects are nevertheless acting on a modulated test electron beam through the collective excitation of beam modes. The transition between two different particle transport regimes (stochastic diffusion in a set of waves and slow chaos associated to a pulsating separatrix) is directly measured by increasing the amplitude of the excitation. PMID:22181220

  12. Self-consistent discharge growing model of helicon plasma

    NASA Astrophysics Data System (ADS)

    Isayama, Shogo; Hada, Tohru; Shinohara, Shunjiro; Tanikawa, Takao

    2015-11-01

    Helicon plasma is a high-density and low-temperature plasma generated by the electromagnetic (Helicon) wave excited in the plasma. It is thought to be useful for various applications including electric thrusters. Physics of helicon plasma production involves such fundamental processes as the wave propagation (dispersion relation), collisional and non-collisional wave damping, plasma heating, ionization/recombination of neutral particles, and modification of the dispersion relation by newly ionized plasma. There remain a number of unsolved physical issues such as, how the Helicon and the TG modes influence the plasma density, electron temperature and their spatial profiles. While the Helicon mode is absorbed in the bulk plasma, the TG mode is mostly absorbed near the edge of the plasma. The local power deposition in the helicon plasma is mostly balanced by collisional loss. This local power balance can give rise to the inhomogeneous electron temperature profile that leads to time evolution of density profile and dispersion relation. In our study, we construct a self-consistent model of the discharge evolution that includes the wave excitation, electron heat transfer, and diffusion of charged particles.

  13. Unifying Self-Consistent Field Theory for Weak Polyelectrolytes

    NASA Astrophysics Data System (ADS)

    Witte, Kevin; Won, You-Yeon

    2008-03-01

    A self-consistent field (SCF) theory for weak polyelectrolytes has been derived from a grand canonical partition function. The formalism accounts for the location and mixing of the charged and uncharged polymer species, treating the local (spatially dependent) charge fraction as a field variable with which to minimize the total free energy. This method of the derivation gives the resulting equations, especially those governing the local charge fraction, that are identical to the results obtained by Szleifer and coworkers (J. Polym. Sci. B Polym. Phys., 2006) who built upon the mean-field ``annealed'' free energy expression proposed by Raphael and Joanny (Europhys. Lett., 1990). However, we show that these results are further identical to the ``two-state'' model of Borukhov, Andelman and Orland (Eur. Phys. J. B, 1998), namely, the potential field due to the polymer charges with which the chains interact and the local charge fraction are shown to be exactly equal. This annealed model is derived by averaging the partition function with regard to the monomer charges. The charged and uncharged states are weighted by their probabilities which is, in our notation, the bulk charge fraction and one minus the bulk charge fraction, respectively. The utility of this theory is demonstrated by comparing its predictions against various experimental results from bulk potentiometric measurements and also from polyelectrolyte brush compression studies.

  14. Self-Consistent and Time-Dependent Solar Wind Models

    NASA Technical Reports Server (NTRS)

    Ong, K. K.; Musielak, Z. E.; Rosner, R.; Suess, S. T.; Sulkanen, M. E.

    1997-01-01

    We describe the first results from a self-consistent study of Alfven waves for the time-dependent, single-fluid magnetohydrodynamic (MHD) solar wind equations, using a modified version of the ZEUS MHD code. The wind models we examine are radially symmetrical and magnetized; the initial outflow is described by the standard Parker wind solution. Our study focuses on the effects of Alfven waves on the outflow and is based on solving the full set of the ideal nonlinear MHD equations. In contrast to previous studies, no assumptions regarding wave linearity, wave damping, and wave-flow interaction are made; thus, the models naturally account for the back-reaction of the wind on the waves, as well as for the nonlinear interaction between different types of MHD waves. Our results clearly demonstrate when momentum deposition by Alfven waves in the solar wind can be sufficient to explain the origin of fast streams in solar coronal holes; we discuss the range of wave amplitudes required to obtained such fast stream solutions.

  15. First principles molecular dynamics without self-consistent field optimization

    SciTech Connect

    Souvatzis, Petros; Niklasson, Anders M. N.

    2014-01-28

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

  16. Self-Consistent Monte Carlo Simulations of Positive Column Discharges

    NASA Astrophysics Data System (ADS)

    Lawler, J. E.; Kortshagen, U.

    1998-10-01

    In recent years it has become widely recognized that electron distribution functions in atomic gas positive column discharges are best described as non local over most of the range of R× N (column radius × gas density) where positive columns are stable. The use of an efficient Monte Carlo code with a radial potential expansion in powers of r^2 and with judiciously chosen constraints on the potential near the axis and wall now provides fully self-consistent kinetic solutions using only small computers. A set of solutions at smaller R× N and lower currents are presented which exhibit the classic negative dynamic resistance of the positive column at low currents. The negative dynamic resistance is due to a non-negligible Debye length and is sometimes described as a transition from free to ambipolar diffusion. This phenomenon is sensitive to radial variations of key parameters in the positive column and thus kinetic theory simulations are likely to provide a more realistic description than classic isothermal fluid models of the positive column. Comparisons of kinetic theory simulations to various fluid models of the positive column continue to provide new insight on this `corner stone' problem of Gaseous Electronics.

  17. A new mixed self-consistent field procedure

    NASA Astrophysics Data System (ADS)

    Alvarez-Ibarra, A.; Köster, A. M.

    2015-10-01

    A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na+55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF. Dedicated to Sourav Pal on the occasion of his 60th birthday.

  18. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.

    PubMed

    Knight, Joseph W; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa

    2016-02-01

    The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green's function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a "beyond GW" second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments. PMID:26731609

  19. Self-consistent gyroviscous fluid model of rotational discontinuities

    SciTech Connect

    Hau, L.N.; Sonnerup, B.U.O. )

    1991-09-01

    One-dimensional steady state equilibrium structures of rotational discontinuities (RDs) have been constructed by use of a nondissipative gyroviscous two-fluid model in which electron inertia is neglected. The gyroviscous two-fluid RDs presented in this paper satisfy the MHD jump conditions for RDs exactly, i.e., all plasma properties as well as the magnetic field magnitude are identical and uniform on both sides of the layer, and v{sub x}, the normal flow speed there, is equal to the Alfven speed based on the normal magnetic field component B{sub x}. A necessary condition for the existence of RD solutions is derived by performing fixed-point analysis at the possible upstream and downstream states of RDs. This analysis shows that in the B{sub y}B{sub z} plane the magnetic structure near the fixed point is either a center or a saddle point. For those upstream conditions that give rise to a center point, no RD structure exists; when the fixed point examined is a saddle point, numerical integration of the one-dimension, steady state, nonlinear gyroviscous two-fluid equations indicates that self-consistent complete RD structures may sometimes (but not always) exist. These structures involve a rotation of the tangential magnetic field by an angle {phi} that is determined by the angle {theta} between the upstream (or downstream) magnetic field and the vector normal to the discontinuity, by the plasma beta value, {beta} = 2{mu}{sub o}p/B{sup 2}, and by the electron to ion temperature ratio T{sub e}/T{sub i}. Only electron-polarized structures have been found to date: within these discontinuities the field magnitude {vert bar}B{vert bar} always displays a maximum. If ion-polarized RDs exist, they would contain a minimum in {vert bar}B{vert bar}. However, no such structures have been found.

  20. Self-consistent Dynamical And Thermodynamical Evolutions Of Protoplanetary Disks.

    NASA Astrophysics Data System (ADS)

    Baillie, Kevin; Charnoz, S.; Taillifet, E.; Piau, L.

    2012-10-01

    Astronomical observations reveal the diversity of protoplanetary disk evolutions. In order to understand the global evolution of these disks from their birth, during the collapse of the molecular cloud, to their evaporation because of the stellar radiation, many processes with different timescales must be coupled: stellar evolution, thermodynamical evolution, photoevaporation, cloud collapse, viscous spreading...By modeling the results of large scale simulations and coupling them with models of viscous evolution, we have designed a one dimension full model of disk evolution for which most parameters are self-consistently calculated at each time step. We integrate the Hueso and Guillot, 2005 model of disk evolution and couple the radiative transfer description of Calvet et al, 1991 allowing us to handle a non-isothermal disk. We also take into account the collapse of the molecular cloud that feeds the disk. Using the same temperature model in the vertical direction, we estimate 2D thermal maps of the disk. The central star itself is modeled using recent stellar evolution code described in Piau et al, 2011. We first test our model in the case of an already formed Minimum Mass solar Nebula, trying to match the observational constraints on the radial surface density gradients and photosphere height profiles of the Taurus-Auriga or Ophiucus disks for instance. We then follow the full long-term evolution of a disk fed by the collapse of the molecular cloud. We estimate disk temperatures and accretion rates and try to constrain the favourable zone for the formation of the first solids. This will help targeting future JWST observations.

  1. Self-consistent dynamical and thermodynamical evolutions of protoplanetary disks

    NASA Astrophysics Data System (ADS)

    Baillié, K.; Charnoz, S.; Taillifet, E.; Piau, L.

    2012-12-01

    Astronomical observations reveal the diversity of protoplanetary disk evolutions. In order to understand the global evolution of these disks from their birth, during the collapse of the molecular cloud, to their evaporation because of the stellar radiation, many processes with different timescales must be coupled: stellar evolution, thermodynamical evolution, photoevaporation, cloud collapse, viscous spreading... By modeling the results of large scale simulations and coupling them with models of viscous evolution, we have designed a one dimension full model of disk evolution for which most parameters are self-consistently calculated at each time step. We integrate the Hueso and Guillot, 2005 model of disk evolution and couple the radiative transfer description of Calvet et al, 1991 allowing us to handle a non-isothermal disk. We also take into account the collapse of the molecular cloud that feeds the disk. Using the same temperature model in the vertical direction, we estimate 2D thermal maps of the disk. The central star itself is modeled using recent stellar evolution code described in Piau et al, 2011. We first test our model in the case of an already formed Minimum Mass solar Nebula, trying to match the observational constraints on the radial surface density gradients and photosphere height profiles of the Taurus-Auriga or Ophiucus disks for instance. We then follow the full long-term evolution of a disk fed by the collapse of the molecular cloud. We estimate disk temperatures and accretion rates and try to constrain the favourable zone for the formation of the first solids. This will help targeting future JWST observations.

  2. Self-consistent theory for systems with mesoscopic fluctuations.

    PubMed

    Ciach, A; Góźdź, W T

    2016-10-19

    We have developed a theory for inhomogeneous systems that allows for the incorporation of the effects of mesoscopic fluctuations. A hierarchy of equations relating the correlation and direct correlation functions for the local excess [Formula: see text] of the volume fraction of particles ζ has been obtained, and an approximation leading to a closed set of equations for the two-point functions has been introduced for the disordered inhomogeneous phase. We have numerically solved the self-consistent equations for one-dimensional (1D) and three-dimensional (3D) models with short-range attraction and long-range repulsion. Predictions for all of the qualitative properties of the 1D model agree with the exact results, but only semi-quantitative agreement is obtained in the simplest version of the theory. The effects of fluctuations in the two 3D models considered are significantly different, despite the very similar properties of these models in the mean-field approximation. In both cases we obtain the sequence of large-small-large compressibility for increasing ζ. The very small compressibility is accompanied by the oscillatory decay of correlations with correlation lengths that are orders of magnitude larger than the size of particles. In one of the two models considered, the small compressibility becomes very small and the large compressibility becomes very large with decreasing temperature, and eventually van der Waals loops appear. Further studies are necessary in order to determine the nature of the strongly inhomogeneous phase present for intermediate volume fractions in 3D. PMID:27545343

  3. Self-consistent Modeling of Elastic Anisotropy in Shale

    NASA Astrophysics Data System (ADS)

    Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.

    2012-12-01

    Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.

  4. Fast RPA and GW calculations: cubic system size scaling

    NASA Astrophysics Data System (ADS)

    Kresse, Georg

    The random phase approximation (RPA) to the correlation energy and the related GW approximation are among the most promising methods to obtain accurate correlation energy differences and QP energies from diagrammatic perturbation theory at reasonable computational cost. The calculations are, however, usually one to two orders of magnitude more demanding than conventional density functional theory calculations. Here, we show that a cubic system size scaling can be readily obtained reducing the computation time by one to two orders of magnitude for large systems. Furthermore, the scaling with respect to the number of k points used to sample the Brillouin zone can be reduced to linear order. In combination, this allows accurate and very well-converged single-point RPA and GW calculations, with a time complexity that is roughly on par or better than for self-consistent Hartree-Fock and hybrid-functional calculations. Furthermore, the talk discusses the relation between the RPA correlation energy and the GW approximation: the self-energy is the derivative of the RPA correlation energy with respect to the Green's function. The calculated self-energy can be used to compute QP-energies in the GW approximation, any first derivative of the total energy, as well as corrections to the correlation energy from the changes of the charge density when switching from DFT to a many-body body description (GW singles energy contribution).

  5. Relativistic quasiparticle time blocking approximation: Dipole response of open-shell nuclei

    NASA Astrophysics Data System (ADS)

    Litvinova, E.; Ring, P.; Tselyaev, V.

    2008-07-01

    The self-consistent relativistic quasiparticle random-phase approximation (RQRPA) is extended by the quasiparticle-phonon coupling (QPC) model using the quasiparticle time blocking approximation (QTBA). The method is formulated in terms of the Bethe-Salpeter equation (BSE) in the two-quasiparticle space with an energy-dependent two-quasiparticle residual interaction. This equation is solved either in the basis of Dirac states forming the self-consistent solution of the ground state or in the momentum representation. Pairing correlations are treated within the Bardeen-Cooper-Schrieffer (BCS) model with a monopole-monopole interaction. The same NL3 set of the coupling constants generates the Dirac-Hartree-BCS single-quasiparticle spectrum, the static part of the residual two-quasiparticle interaction and the quasiparticle-phonon coupling amplitudes. A quantitative description of electric dipole excitations in the chain of tin isotopes (Z=50) with the mass numbers A=100,106,114,116,120, and 130 and in the chain of isotones with (N=50) Sr88, Zr90, Mo92 is performed within this framework. The RQRPA extended by the coupling to collective vibrations generates spectra with a multitude of 2q⊗phonon (two quasiparticles plus phonon) states providing a noticeable fragmentation of the giant dipole resonance as well as of the soft dipole mode (pygmy resonance) in the nuclei under investigation. The results obtained for the photo absorption cross sections and for the integrated contributions of the low-lying strength to the calculated dipole spectra agree very well with the available experimental data.

  6. Self-consistent Pauli corrections in Brueckner-Hartree-Fock calculations

    NASA Technical Reports Server (NTRS)

    Braley, R. C.; Ford, W. F.

    1972-01-01

    A scheme is introduced which makes it feasible to make completely self-consistent Brueckner-Hartree-Fock (BHF) and renormalized BHF calculations for spherical, closed-shell and axially-symmetric deformed nuclei. The usual requirement or orbital self-consistency has been imposed, as well as self-consistency in the starting energies and occupation probabilities. Previously, only approximate forms were used for the Pauli operator. This approximation is removed and a method for making the necessary Pauli corrections to the reaction matrix during the approach to self-consistency is presented. A discussion of the symmetries which reduce the problem to one of manageable proportions is included.

  7. Quasiparticle theory of transport coefficients for hadronic matter at finite temperature and baryon density

    NASA Astrophysics Data System (ADS)

    Albright, M.; Kapusta, J. I.

    2016-01-01

    We develop a flexible quasiparticle theory of transport coefficients of hot hadronic matter at finite baryon density. We begin with a hadronic quasiparticle model which includes a scalar and a vector mean field. Quasiparticle energies and the mean fields depend on temperature and baryon chemical potential. Starting with the quasiparticle dispersion relation, we derive the Boltzmann equation and use the Chapman-Enskog expansion to derive formulas for the shear and bulk viscosities and thermal conductivity. We obtain both relaxation-time approximation formulas and more general integral equations. Throughout the work, we explicitly enforce the Landau-Lifshitz conditions of fit and ensure the theory is thermodynamically self-consistent. The derived formulas should be useful for predicting the transport coefficients of the hadronic phase of matter produced in heavy-ion collisions at the Relativistic Heavy Ion Collider and at other accelerators.

  8. Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes.

    PubMed

    Rangel, Tonatiuh; Hamed, Samia M; Bruneval, Fabien; Neaton, Jeffrey B

    2016-06-14

    Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we evaluate the performance of many-body perturbation theory within the GW approximation relative to new high-quality CCSD(T) reference data for charged excitations of the acenes. We compare GW calculations with a number of hybrid density functional theory starting points and with eigenvalue self-consistency. Special focus is given to elucidating the trend of GW-predicted excitations with molecule length increasing from benzene to hexacene. We find that GW calculations with starting points based on an optimally tuned range-separated hybrid (OTRSH) density functional and eigenvalue self-consistency can yield quantitative ionization potentials for the acenes. However, for larger acenes, the predicted electron affinities can deviate considerably from reference values. Our work paves the way for predictive and cost-effective GW calculations of charged excitations of molecules and identifies certain limitations of current GW methods used in practice for larger molecules. PMID:27123935

  9. Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections

    NASA Astrophysics Data System (ADS)

    Hung, Linda; da Jornada, Felipe H.; Souto-Casares, Jaime; Chelikowsky, James R.; Louie, Steven G.; Ã-ǧüt, Serdar

    2016-08-01

    We present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the G W and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the G W approximation that include a local density approximation (LDA)-derived vertex function (ΓLDA) and quasiparticle-self-consistent (QS) iterations. We find that ΓLDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and the same sign for EAs. G0W0 and QS G W ΓLDA are more accurate for IPs, while G0W0ΓLDA and QS G W are best for EAs. For optical excitations, we find that perturbative G W -BSE underestimates the singlet excitation energy, while self-consistent G W -BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, in which G0W0 energies are used for occupied orbitals and G0W0ΓLDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.

  10. Finite amplitude method for the quasiparticle random-phase approximation

    SciTech Connect

    Avogadro, Paolo; Nakatsukasa, Takashi

    2011-07-15

    We present the finite amplitude method (FAM), originally proposed in Ref. [17], for superfluid systems. A Hartree-Fock-Bogoliubov code may be transformed into a code of the quasiparticle-random-phase approximation (QRPA) with simple modifications. This technique has advantages over the conventional QRPA calculations, such as coding feasibility and computational cost. We perform the fully self-consistent linear-response calculation for the spherical neutron-rich nucleus {sup 174}Sn, modifying the hfbrad code, to demonstrate the accuracy, feasibility, and usefulness of the FAM.

  11. Quasiparticle and optical properties of polythiophene-derived polymers

    NASA Astrophysics Data System (ADS)

    Samsonidze, Georgy; Ribeiro, Filipe J.; Cohen, Marvin L.; Louie, Steven G.

    2014-07-01

    Electron donor conjugated polymers blended with electron acceptor fullerene derivatives is one of the promising technologies for organic photovoltaics. However, with the energy conversion efficiency of only 9% in a single bulk heterojunction device structure, these solar cells are not yet competitive with conventional inorganic semiconductor technology. Some of the limitations are large optical band gaps and small electron affinities of polymers preventing the absorption of infrared radiation and leading to energy losses during charge separation at the donor-acceptor interface, respectively. In this work, we compute from first principles the quasiparticle and optical spectra of several different thiophene-, ethyne-, and vinylene-based copolymers using the GW method and the GW plus Bethe-Salpeter equation approach. One of the polymers is identified which has a preferential alignment of the energy levels at the interface with fullerene molecule compared to the reference case of polythiophene.

  12. 0{nu}{beta}{beta}-decay nuclear matrix elements with self-consistent short-range correlations

    SciTech Connect

    Simkovic, Fedor; Faessler, Amand; Muether, Herbert; Rodin, Vadim; Stauf, Markus

    2009-05-15

    A self-consistent calculation of nuclear matrix elements of the neutrinoless double-beta decays (0{nu}{beta}{beta}) of {sup 76}Ge, {sup 82}Se, {sup 96}Zr, {sup 100}Mo, {sup 116}Cd, {sup 128}Te, {sup 130}Te, and {sup 136}Xe is presented in the framework of the renormalized quasiparticle random phase approximation (RQRPA) and the standard QRPA. The pairing and residual interactions as well as the two-nucleon short-range correlations are for the first time derived from the same modern realistic nucleon-nucleon potentials, namely, from the charge-dependent Bonn potential (CD-Bonn) and the Argonne V18 potential. In a comparison with the traditional approach of using the Miller-Spencer Jastrow correlations, matrix elements for the 0{nu}{beta}{beta} decay are obtained that are larger in magnitude. We analyze the differences among various two-nucleon correlations including those of the unitary correlation operator method (UCOM) and quantify the uncertainties in the calculated 0{nu}{beta}{beta}-decay matrix elements.

  13. Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

    NASA Astrophysics Data System (ADS)

    Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

    2016-04-01

    We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

  14. On the periodic Toda lattice with a self-consistent source

    NASA Astrophysics Data System (ADS)

    Babajanov, Bazar; Fečkan, Michal; Urazboev, Gayrat

    2015-05-01

    This work is devoted to the application of inverse spectral problem for integration of the periodic Toda lattice with self-consistent source. The effective method of solution of the inverse spectral problem for the discrete Hill's equation is presented.

  15. Self-consistent Debye-Waller factors of the electron solid on liquid helium

    NASA Astrophysics Data System (ADS)

    Namaizawa, H.

    1980-05-01

    Based on the self-consistent field formalism we propose a shear-mode self-consistency for the high-frequency Debye-Waller factors (HFDWF) of the electron solid bound on a free surface of liquid helium. Our results are qualitatively in agreement with the empirical DW factor determined by Fisher, Halperin, and Platzman with the experiment of Grimes and Adams. We also report the analysis of the HFDWF according to the Lindemann law.

  16. Microscopic Model of Quasiparticle Wave Packets in Superfluids, Superconductors, and Paired Hall States

    NASA Astrophysics Data System (ADS)

    Parameswaran, S. A.; Kivelson, S. A.; Shankar, R.; Sondhi, S. L.; Spivak, B. Z.

    2012-12-01

    We study the structure of Bogoliubov quasiparticles, bogolons, the fermionic excitations of paired superfluids that arise from fermion (BCS) pairing, including neutral superfluids, superconductors, and paired quantum Hall states. The naive construction of a stationary quasiparticle in which the deformation of the pair field is neglected leads to a contradiction: it carries a net electrical current even though it does not move. However, treating the pair field self-consistently resolves this problem: in a neutral superfluid, a dipolar current pattern is associated with the quasiparticle for which the total current vanishes. When Maxwell electrodynamics is included, as appropriate to a superconductor, this pattern is confined over a penetration depth. For paired quantum Hall states of composite fermions, the Maxwell term is replaced by a Chern-Simons term, which leads to a dipolar charge distribution and consequently to a dipolar current pattern.

  17. Self-consistent calculations of the strength function and radiative neutron capture cross section for stable and unstable tin isotopes

    SciTech Connect

    Avdeenkov, A.; Goriely, S.; Kamerdzhiev, S.; Krewald, S.

    2011-06-15

    The E1 strength function for 15 stable and unstable Sn even-even isotopes from A=100 to A=176 are calculated using a self-consistent microscopic theory which, in addition to the standard (quasiparticle) random-phase approximation [(Q)RPA] approach, takes into account phonon coupling and the single-particle continuum (by means of the discretization procedure) with a cutoff of 100 MeV. Our analysis shows two distinct regions for which the integral characteristics of both the giant and pygmy resonances behave rather differently. For neutron-rich nuclei, starting from {sup 132}Sn, we obtain a giant E1 resonance which significantly deviates from the widely used systematics extrapolated from experimental data in the {beta}-stability valley. We show that the inclusion of phonon coupling is necessary for a proper description of the low-energy pygmy resonances and the corresponding transition densities for A<132 nuclei, while in the A>132 region the influence of phonon coupling is significantly smaller. The radiative neutron capture cross sections leading to the stable {sup 124}Sn and unstable {sup 132}Sn and {sup 150}Sn nuclei are calculated with both the (Q)RPA and the beyond-(Q)RPA strength functions and shown to be sensitive to both the predicted low-lying strength and the phonon-coupling contribution. The comparison with the widely used phenomenological generalized Lorentzian approach shows considerable differences both for the strength function and the radiative neutron capture cross section. In particular, for the neutron-rich {sup 150}Sn, the reaction cross section is found to be increased by a factor greater than 20. We conclude that the present approach may provide a complete and coherent description of the {gamma}-ray-strength function for astrophysics applications. In particular, such calculations are highly recommended for a reliable estimate of the electromagnetic properties of exotic nuclei.

  18. Doubly self-consistent field theory of grafted polymers under simple shear in steady state

    SciTech Connect

    Suo, Tongchuan; Whitmore, Mark D.

    2014-03-21

    We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.

  19. An overview of self-consistent methods for fiber-reinforced composites

    NASA Technical Reports Server (NTRS)

    Gramoll, Kurt C.; Freed, Alan D.; Walker, Kevin P.

    1991-01-01

    The Walker et al. (1989) self-consistent method to predict both the elastic and the inelastic effective material properties of composites is examined and compared with the results of other self-consistent and elastically based solutions. The elastic part of their method is shown to be identical to other self-consistent methods for non-dilute reinforced composite materials; they are the Hill (1965), Budiansky (1965), and Nemat-Nasser et al. (1982) derivations. A simplified form of the non-dilute self-consistent method is also derived. The predicted, elastic, effective material properties for fiber reinforced material using the Walker method was found to deviate from the elasticity solution for the v sub 31, K sub 12, and mu sub 31 material properties (fiber is in the 3 direction) especially at the larger volume fractions. Also, the prediction for the transverse shear modulus, mu sub 12, exceeds one of the accepted Hashin bounds. Only the longitudinal elastic modulus E sub 33 agrees with the elasticity solution. The differences between the Walker and the elasticity solutions are primarily due to the assumption used in the derivation of the self-consistent method, i.e., the strain fields in the inclusions and the matrix are assumed to remain constant, which is not a correct assumption for a high concentration of inclusions.

  20. Quasiparticle electronic structure of bulk and slab Bi2Se3 and Bi2Te3

    NASA Astrophysics Data System (ADS)

    Barker, Bradford; Deslippe, Jack; Yazyev, Oleg; Louie, Steven G.

    2014-03-01

    We present ab initio calculations of the quasiparticle electronic band structure of three-dimensional topological insulator materials Bi2Se3 and Bi2Te3. The mean-field DFT calculation is performed with fully relativistic pseudopotentials, generating spinor wavefunctions in a plane-wave basis. Quasiparticle properties are computed with a one-shot ab initio GW calculation. We use both bulk and slab forms of the materials to better understand the quasiparticle band gaps and Fermi velocities of the topological surface states of these materials. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility and the NSF through XSEDE resources at NICS.

  1. Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers

    NASA Astrophysics Data System (ADS)

    Menezes, Marcos; Capaz, Rodrigo; Louie, Steven

    2013-03-01

    We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit the DFT and GW π bands to a low energy tight-binding model, which is found to reproduce very well the observed features near the K point. The values of the extracted hopping parameters are reported and compared with available theoretical and experimental data. For both stackings, the quasiparticle corrections lead to a renormalization of the Fermi velocity, an effect also observed in previous calculations on monolayer graphene. They also increase the separation between the higher energy bands, which is proportional to the nearest neighbor interlayer hopping parameter γ1. Both features are brought to closer agreement with experiment through the quasiparticle corrections. Finally, other effects, such as trigonal warping, electron-hole assymetry and energy gaps are discussed in terms of the associated parameters. This work was supported by the Brazilian funding agencies: CAPES, CNPq, FAPERJ and INCT-Nanomateriais de Carbono. It was also supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231.

  2. Effective dipole moment for the mode coupling instability: Mapping of self-consistent wake models

    SciTech Connect

    Roecker, T. B.; Zhdanov, S. K.; Ivlev, A. V.; Morfill, G. E.; Lampe, M.; Joyce, G.

    2012-07-15

    The theory of the mode coupling instability operating in two-dimensional plasma crystals is generalized, by employing the linear plasma response formalism to describe the interparticle interactions self-consistently. In this approach, the underlying ion distribution function is calculated from first principles. Subthermal and suprathermal regimes of the ion flow are considered. A mapping procedure is proposed, which relates the self-consistent coupling coefficients to the effective dipole moment of the wake-the parameter which characterizes the mode coupling in the framework of the conventionally used Yukawa/point-wake model. The importance of the self-consistent approach is demonstrated by comparing the theoretically obtained dipole moments with the values deduced from experiments.

  3. Self-consistent dynamical models for early-type galaxies in the CALIFA Survey

    NASA Astrophysics Data System (ADS)

    Posti, L.; van de Ven, G.; Binney, J.; Nipoti, C.; Ciotti, L.

    2016-06-01

    We present the first application of self-consistent, continuous models with distribution functions (DFs) depending on the action integrals, to a sample of nearby early-type galaxies in the CALIFA Survey. Each model is axisymmetric, flattened, anisotropic and rotating and the total gravitational potential is self-consistently generated by the density distribution. The spatially-resolved kinematics of the CALIFA Survey gives solid constraints to the models' parameters: we fit the galaxies' surface brightness and the galaxies' spatially resolved kinematics and we estimate dynamical masses in agreement with other dynamical modelling approaches. For each galaxy, the best model provides an analytic DF which fully characterizes the velocity distribution of the stars. The fact that the DF depends on the action integrals makes it easy to extend the present models to have multiple components, such as bulge, stellar disc and dark and stellar halo, in equilibrium with their self-consistent gravitational potential.

  4. The generalized active space concept in multiconfigurational self-consistent field methods.

    PubMed

    Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura

    2011-07-28

    A multiconfigurational self-consistent field method based on the concept of generalized active space (GAS) is presented. GAS wave functions are obtained by defining an arbitrary number of active spaces with arbitrary occupation constraints. By a suitable choice of the GAS spaces, numerous ineffective configurations present in a large complete active space (CAS) can be removed, while keeping the important ones in the CI space. As a consequence, the GAS self-consistent field approach retains the accuracy of the CAS self-consistent field (CASSCF) ansatz and, at the same time, can deal with larger active spaces, which would be unaffordable at the CASSCF level. Test calculations on the Gd atom, Gd(2) molecule, and oxoMn(salen) complex are presented. They show that GAS wave functions achieve the same accuracy as CAS wave functions on systems that would be prohibitive at the CAS level. PMID:21806111

  5. MultiSIMNRA: A computational tool for self-consistent ion beam analysis using SIMNRA

    NASA Astrophysics Data System (ADS)

    Silva, T. F.; Rodrigues, C. L.; Mayer, M.; Moro, M. V.; Trindade, G. F.; Aguirre, F. R.; Added, N.; Rizzutto, M. A.; Tabacniks, M. H.

    2016-03-01

    SIMNRA is widely adopted by the scientific community of ion beam analysis for the simulation and interpretation of nuclear scattering techniques for material characterization. Taking advantage of its recognized reliability and quality of the simulations, we developed a computer program that uses multiple parallel sessions of SIMNRA to perform self-consistent analysis of data obtained by different ion beam techniques or in different experimental conditions of a given sample. In this paper, we present a result using MultiSIMNRA for a self-consistent multi-elemental analysis of a thin film produced by magnetron sputtering. The results demonstrate the potentialities of the self-consistent analysis and its feasibility using MultiSIMNRA.

  6. Statistical dynamics of classical systems: A self-consistent field approach

    SciTech Connect

    Grzetic, Douglas J. Wickham, Robert A.; Shi, An-Chang

    2014-06-28

    We develop a self-consistent field theory for particle dynamics by extremizing the functional integral representation of a microscopic Langevin equation with respect to the collective fields. Although our approach is general, here we formulate it in the context of polymer dynamics to highlight satisfying formal analogies with equilibrium self-consistent field theory. An exact treatment of the dynamics of a single chain in a mean force field emerges naturally via a functional Smoluchowski equation, while the time-dependent monomer density and mean force field are determined self-consistently. As a simple initial demonstration of the theory, leaving an application to polymer dynamics for future work, we examine the dynamics of trapped interacting Brownian particles. For binary particle mixtures, we observe the kinetics of phase separation.

  7. The Progenitor of GW150914

    NASA Astrophysics Data System (ADS)

    Woosley, S. E.

    2016-06-01

    The spectacular detection of gravitational waves (GWs) from GW150914 and its reported association with a gamma-ray burst (GRB) offer new insights into the evolution of massive stars. Here, it is shown that no single star of any mass and credible metallicity is likely to produce the observed GW signal. Stars with helium cores in the mass range 35–133 M ⊙ encounter the pair instability and either explode or pulse until the core mass is less than 45 M ⊙, smaller than the combined mass of the observed black holes. The rotation of more massive helium cores is either braked by interaction with a slowly rotating hydrogen envelope, if one is present, or by mass loss, if one is not. The very short interval between the GW signal and the observed onset of the putative GRB in GW150914 is also too short to have come from a single star. A more probable model for making the gravitational radiation is the delayed merger of two black holes made by 70 and 90 M ⊙ stars in a binary system. The more massive component was a pulsational-pair instability supernova before making the first black hole.

  8. Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method

    PubMed Central

    Proynov, Emil; Shao, Yihan; Kong, Jing

    2010-01-01

    Becke’s B05 method of describing nondynamic electron correlation in Density Functional Theory is implemented self-consistently with computational efficiency. Important modifications of the method are proposed in order to make the self-consistency feasible. Resolution-of-identity technique is used to reduce dramatically the cost of the required exact-exchange energy density. The method is briefly validated on a variety of properties. It describes accurately for the first time the subtle energetics of the NO dimer, an exemplary system of strong nondynamic correlation. The efficient algorithm for the exact-exchange energy density can be applied to other functionals that use this quantity. PMID:20640046

  9. Self-consistent descriptions of vector mesons in hot matter reexamined

    SciTech Connect

    Riek, Felix; Knoll, Joern

    2010-08-15

    Technical concepts are presented that improve the self-consistent treatment of vector mesons in a hot and dense medium. First applications concern an interacting gas of pions and {rho} mesons. As an extension of earlier studies, we thereby include random-phase-approximation-type vertex corrections and further use dispersion relations to calculate the real part of the vector-meson self-energy. An improved projection method preserves the four transversality of the vector-meson polarization tensor throughout the self-consistent calculations, thereby keeping the scheme void of kinematical singularities.

  10. Characterisation of gunshot residue particles using self-consistent ion beam analysis

    NASA Astrophysics Data System (ADS)

    Bailey, M. J.; Jeynes, C.

    2009-06-01

    Individual particles of gunshot residue were studied with particle-induced X-ray emission and backscattering spectrometry using a 2.5 MeV H + beam focussed to ˜4 μm and self-consistent fitting of the data. The geometry of these spherical particles was considered in order to accurately fit the corresponding particle spectrum and therefore to quantify the trace element composition of these particles. The demonstrable self-consistency of this method allows the compositions of most residue particles to be determined unambiguously and with a higher sensitivity to trace elements than conventional methods.

  11. Self-consistent RPA based on a many-body vacuum

    SciTech Connect

    Jemaie, M.; Schuck, P.

    2011-08-15

    Self-Consistent RPA is extended in a way so that it is compatible with a variational ansatz for the ground-state wave function as a fermionic many-body vacuum. Employing the usual equation-of-motion technique, we arrive at extended RPA equations of the Self-Consistent RPA structure. In principle the Pauli principle is, therefore, fully respected. However, the correlation functions entering the RPA matrix can only be obtained from a systematic expansion in powers of some combinations of RPA amplitudes. We demonstrate for a model case that this expansion may converge rapidly.

  12. Thermodynamically self-consistent non-stochastic micromagnetic model for the ferromagnetic state

    SciTech Connect

    Dvornik, Mykola Vansteenkiste, Arne; Van Waeyenberge, Bartel

    2014-10-20

    In this work, a self-consistent thermodynamic approach to micromagnetism is presented. The magnetic degrees of freedom are modeled using the Landau-Lifshitz-Baryakhtar theory, which separates the different contributions to the magnetic damping, and thereby allows them to be coupled to the electron and phonon systems in a self-consistent way. We show that this model can quantitatively reproduce ultrafast magnetization dynamics in Nickel suggesting that in ferromagnetic metals the ultrafast angular momentum transfer happens via the relativistic spin-electron scattering.

  13. A self-consistent theory of collective alpha particle losses induced by Alfvenic turbulence

    SciTech Connect

    Biglari, H.; Diamond, P.H.

    1992-01-01

    The nonlinear dynamics of kinetic Alfven waves, resonantly excited by energetic ions/alpha particles, is investigated. It is shown that {alpha}-particles govern both linear instability and nonlinear saturation dynamics, while the background MHD turbulence results only in a nonlinear real frequency shift. The most efficient saturation mechanism is found to be self-induced profile modification. Expressions for the fluctuation amplitudes and the {alpha}-particle radial flux are self-consistently derived. The work represents the first self-consistent, turbulent treatment of collective {alpha}-particle losses by Alfvenic fluctuations.

  14. Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules

    NASA Astrophysics Data System (ADS)

    Umari, P.; Fabris, S.

    2012-05-01

    The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

  15. Condensing Non-Abelian Quasiparticles

    SciTech Connect

    Hermanns, M.

    2010-02-05

    A most interesting feature of certain fractional quantum Hall states is that their quasiparticles obey non-Abelian fractional statistics. So far, candidate non-Abelian wave functions have been constructed from conformal blocks in cleverly chosen conformal field theories. In this work we present a hierarchy scheme by which we can construct daughter states by condensing non-Abelian quasiparticles (as opposed to quasiholes) in a parent state, and show that the daughters have a non-Abelian statistics that differs from the parent. In particular, we discuss the daughter of the bosonic, spin-polarized Moore-Read state at nu=4/3 as an explicit example.

  16. Self-Consistent Non-Stationary Theory of Multipactor in DLA Structures

    SciTech Connect

    Sinitsyn, O. V.; Nusinovich, G. S.; Antonsen, T. M.; Kishek, R.

    2009-01-22

    In this paper a non-stationary self-consistent theoretical model of multipactor in dielectric loaded accelerator structures is proposed. In comparison with our previous work, the effects of the cylindricity are included. The corresponding numerical implementation of the model is described and some simulation results are shown.

  17. Remembering and telling self-consistent and self-discrepant memories.

    PubMed

    Mutlutürk, Aysu; Tekcan, Ali I

    2016-04-01

    It has been argued that memories that are inconsistent with one's self would differ from those that are consistent with the self. The present study addresses retrieval, phenomenology, rehearsal and narrative characteristics of autobiographical memories that are consistent versus discrepant with one's self. One hundred participants were asked to recall one self-consistent and one self-discrepant memory as well as an episode of telling these memories to others. They also filled out the Autobiographical Memory Questionnaire and the Centrality of Event Scale for each memory. Results showed no difference between self-consistent and self-discrepant memories in retrieval time, specificity or phenomenology. However, self-discrepant memory narratives contained more meaning-making statements and less autonomy than self-consistent memories. Compared to self-consistent memories, self-discrepant memories were told to fewer people, and listener responses were more negative when they were told. Results are discussed in relation to the functions these memories serve. PMID:25785773

  18. Self-consistently improved finite temperature effective potential for gauge theories

    SciTech Connect

    Amelino-Camelia, G. )

    1994-03-15

    The finite temperature effective potential of the Abelian Higgs model is studied using the self-consistent composite operator method, which can be used to sum up the contributions of daisy and superdaisy diagrams. The effect of the momentum dependence of the effective masses is estimated by using a Rayleigh-Ritz variational approximation.

  19. Subjective Confidence in Perceptual Judgments: A Test of the Self-Consistency Model

    ERIC Educational Resources Information Center

    Koriat, Asher

    2011-01-01

    Two questions about subjective confidence in perceptual judgments are examined: the bases for these judgments and the reasons for their accuracy. Confidence in perceptual judgments has been claimed to rest on qualitatively different processes than confidence in memory tasks. However, predictions from a self-consistency model (SCM), which had been…

  20. Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

    SciTech Connect

    Edman, Jacob P.; Romps, David M.

    2015-03-18

    Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, but WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.

  1. Enriching Elementary Quantum Mechanics with the Computer: Self-Consistent Field Problems in One Dimension

    ERIC Educational Resources Information Center

    Bolemon, Jay S.; Etzold, David J.

    1974-01-01

    Discusses the use of a small computer to solve self-consistent field problems of one-dimensional systems of two or more interacting particles in an elementary quantum mechanics course. Indicates that the calculation can serve as a useful introduction to the iterative technique. (CC)

  2. Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

    DOE PAGESBeta

    Edman, Jacob P.; Romps, David M.

    2015-03-18

    Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmore » WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.« less

  3. Self-consistent Gödel cosmology with spin-density in Riemann-Cartan spacetime

    NASA Astrophysics Data System (ADS)

    Smalley, Larry L.

    1986-01-01

    We show that the Gödel metric for a rotating cosmology is compatible with the self-consistent formulation of the Einstein-Cartan metric-torsion theory for a spinning fluid. Fruitful discussions with J.R. Ray and F.W. Hehl are greatfully acknowledged. I wish to also thank J. Bradas who brought a reference to my attention.

  4. Moment-based, self-consistent linear analysis of gyrotron oscillators

    SciTech Connect

    Braunmueller, F. Tran, T. M.; Alberti, S.; Hogge, J.-Ph.; Tran, M. Q.

    2014-04-15

    A new model for simulating gyrotron oscillators in the monomode time-dependent linear self-consistent regime is presented. Starting from a nonlinear time-dependent monomode model, the linearization and the following simplification of the model, based on a moment approach, are described. This simplified model represents a numerically efficient model and allows to have a deeper physical insight, in particular, for regimes dominated by self-consistent effects such as for the gyro-backward wave instability. One specific case of a gyrotron cavity is studied in detail and compared with experimental results, with special attention to self-consistent effects and to the differences with a model using a fixed field profile. Self-consistent linear simulations are, amongst other applications, important for the design of frequency-tunable gyrotrons or high-power gyrotrons with cavities having a relatively low quality factor, but also for studies of parasitic oscillations as they may occur in beam ducts and/or in the launcher section following the interaction cavity.

  5. Self-consistent chaos in a mean-field Hamiltonian model of fluids and plasmas

    NASA Astrophysics Data System (ADS)

    del-Castillo-Negrete, D.; Firpo, Marie-Christine

    2002-11-01

    We present a mean-field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas. In plasmas, the model describes the self-consistent evolution of electron holes and clumps in phase space. In fluids, the model describes the dynamics of vortices with negative and positive circulation in shear flows. The mean-field nature of the system makes it a tractable model to study the dynamics of large degrees-of-freedom, coupled Hamiltonian systems. Here we focus in the role of self-consistent chaos in the formation and destruction of phase space coherent structures. Numerical simulations in the finite N and in the Narrow kinetic limit (where N is the number of particles) show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles, and show that the N = 2 limit has a family of rotating integrable solutions described by a one degree-of-freedom nontwist Hamiltonian. The coherence of the dipole is explained in terms of a parametric resonance between the rotation frequency of the macroparticles and the oscillation frequency of the self-consistent mean field. For a class of initial conditions, the mean field exhibits a self-consistent, elliptic-hyperbolic bifurcation that leads to the destruction of the dipole and violent mixing of the phase space.

  6. Moment-based, self-consistent linear analysis of gyrotron oscillators

    NASA Astrophysics Data System (ADS)

    Braunmueller, F.; Tran, T. M.; Alberti, S.; Hogge, J.-Ph.; Tran, M. Q.

    2014-04-01

    A new model for simulating gyrotron oscillators in the monomode time-dependent linear self-consistent regime is presented. Starting from a nonlinear time-dependent monomode model, the linearization and the following simplification of the model, based on a moment approach, are described. This simplified model represents a numerically efficient model and allows to have a deeper physical insight, in particular, for regimes dominated by self-consistent effects such as for the gyro-backward wave instability. One specific case of a gyrotron cavity is studied in detail and compared with experimental results, with special attention to self-consistent effects and to the differences with a model using a fixed field profile. Self-consistent linear simulations are, amongst other applications, important for the design of frequency-tunable gyrotrons or high-power gyrotrons with cavities having a relatively low quality factor, but also for studies of parasitic oscillations as they may occur in beam ducts and/or in the launcher section following the interaction cavity.

  7. The GW electronic structure of cubic RbMF3 perovskites (M = Be, Mg, Ca, Sr, Ba)

    NASA Astrophysics Data System (ADS)

    Syrotyuk, Stepan V.; Shved, Vira M.

    2015-09-01

    The electronic energy band spectra of cubic RbMF3 perovskites (M = Be, Mg, Ca, Sr, Ba) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the LDA framework. Our parameters of the electron energy bands obtained in the LDA are in good agreement with the published results of other authors. The calculated GW band gaps and dielectric constants are well compared with the available experimental data. The quasiparticle energies and density of states of electrons as well as the dielectric constants were obtained in the approximation GW for the first time.

  8. Using Hartree-Fock pseudopotentials in GW calculations

    NASA Astrophysics Data System (ADS)

    Hamann, D. R.; Vanderbilt, David

    2010-03-01

    The issue of including shallow ``semi-core'' states as valence has recently resurfaced in the context of self-consistent GW calculations.footnotetextF. Bruneval et al., Phys. Rev. Lett. 97, 267601 (2006). Supposing that semi-core-valence exchange is the dominant process necessitating the inclusion of semi-cores, we have investigated whether the use Hartree-Fock pseudopotentialsfootnotetextW. A. Al-Saidi, E. J. Walter, and A. M. Rappe, Phys. Rev. B 77, 075122 (2008). instead of density-functional psp's might obviate the need for semi-cores. The answers to this question appear to be ``yes'' for the case of CuCl (filled d shell), and ``semi-cores don't matter anyway'' for ScN (empty d shell). Opportunity permitting, additional examples will be discussed.

  9. Predictive GW calculations using plane waves and pseudopotentials

    NASA Astrophysics Data System (ADS)

    Klimeš, Jiří; Kaltak, Merzuk; Kresse, Georg

    2014-08-01

    We derive a finite-basis-set correction for quasiparticle (QP) energies in the GW approximation and many-body correlation energies in the random phase approximation. Since the correction requires only knowledge of the ground-state density distribution, it is straightforward to implement in any plane-wave code and significantly improves convergence at negligible computational cost. The expression also indicates that QP energies might converge to the wrong value using the projector augmented wave (PAW) method since the overlap densities of occupied orbitals and high-energy, plane-wave-like orbitals are inaccurately described. The error is shown to be related to the incompleteness of the partial waves inside the atomic spheres. It can be avoided by adopting norm-conserving partial waves. G0W0 and GW0 results based on such norm-conserving PAW potentials are presented for a large set of semiconductors and insulators. Accurate extrapolation procedures to the infinite-basis-set limit and infinite-k-point limit are discussed in detail.

  10. Quasiparticle Interactions in Neutron Matter for Applications in Neutron Stars

    NASA Technical Reports Server (NTRS)

    Wambach, J; Ainsworth, T. L.; Pines, D.

    1993-01-01

    A microscopic model for the quasiparticle interaction in neutron matter is presented. Both-particle (pp) and particle-hole (ph) correlations are included. The pp correlations are treated in semi-empirical way, while ph correlations are incorporated by solving coupled two-body equations for particle-hole interaction and the scattering amplitude of the Fermi sphere. The resulting integral equations self-consistently sum the ph reducible diagrams. Antisymmetry is kept at all stages and hence the forward-scattering sum rules for the scattering amplitude are obeyed. Results for Landau parameters and transport coefficients in a density regime representing the crust of a neutron star are presented. We also estimate the (1)S(sub 0) gap parameter for neutron superfluidity and comment briefly on neutron-star implications.

  11. Quasiparticle and optical properties of rutile and anatase TiO2

    NASA Astrophysics Data System (ADS)

    Kang, Wei; Hybertsen, Mark S.

    2010-08-01

    Quasiparticle excitation energies and optical properties of TiO2 in the rutile and anatase structures are calculated using many-body perturbation-theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon coupling is not explicitly considered. In the GW method, several approximations are compared and it is found that inclusion of the full frequency dependence as well as explicit treatment of the Ti semicore states are essential for accurate calculation of the quasiparticle energy-band gap. The calculated quasiparticle energies are in good agreement with available photoemission and inverse photoemission experiments. The results of the GW calculations, together with the calculated static screened Coulomb interaction, are utilized in the Bethe-Salpeter equation to calculate the dielectric function γ2(ω) for both the rutile and anatase structures. The results are in good agreement with experimental observations, particularly the onset of the main absorption features around 4 eV. For comparison to low-temperature optical-absorption measurements that resolve individual excitonic transitions in rutile, the low-lying discrete excitonic energy levels are calculated with electronic screening only. The lowest energy exciton found in the energy gap of rutile has a binding energy of 0.13 eV. In agreement with experiment, it is not dipole allowed but the calculated exciton energy exceeds that measured in absorption experiments by about 0.22 eV and the scale of the exciton binding energy is also too large. The quasiparticle energy alignment of rutile is calculated for nonpolar (110) surfaces. In the GW approximation, the valence-band maximum is 7.8 eV below the vacuum level, showing a small shift from density-functional theory results.

  12. Communication: A difference density picture for the self-consistent field ansatz

    NASA Astrophysics Data System (ADS)

    Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

    2016-04-01

    We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

  13. Self-consistent simulation studies of periodically focused intense charged-particle beams

    NASA Astrophysics Data System (ADS)

    Chen, C.; Jameson, R. A.

    1995-09-01

    A self-consistent two-dimensional model is used to investigate intense charged-particle beam propagation through a periodic solenoidal focusing channel, particularly in the regime in which there is a mismatch between the beam and the focusing channel. The present self-consistent studies confirm that mismatched beams exhibit nonlinear resonances and chaotic behavior in the envelope evolution, as predicted by an earlier envelope analysis [C. Chen and R. C. Davidson, Phys. Rev. Lett. 72, 2195 (1994)]. Transient effects due to emittance growth are studied, and halo formation is investigated. The halo size is estimated. The halo characteristics for a periodic focusing channel are found to be qualitatively the same as those for a uniform focusing channel. A threshold condition is obtained numerically for halo formation in mismatched beams in a uniform focusing channel, which indicates that relative envelope mismatch must be kept well below 20% to prevent space-charge-dominated beams from developing halos.

  14. Self-Consistent Sources for Integrable Equations Via Deformations of Binary Darboux Transformations

    NASA Astrophysics Data System (ADS)

    Chvartatskyi, Oleksandr; Dimakis, Aristophanes; Müller-Hoissen, Folkert

    2016-08-01

    We reveal the origin and structure of self-consistent source extensions of integrable equations from the perspective of binary Darboux transformations. They arise via a deformation of the potential that is central in this method. As examples, we obtain in particular matrix versions of self-consistent source extensions of the KdV, Boussinesq, sine-Gordon, nonlinear Schrödinger, KP, Davey-Stewartson, two-dimensional Toda lattice and discrete KP equation. We also recover a (2+1)-dimensional version of the Yajima-Oikawa system from a deformation of the pKP hierarchy. By construction, these systems are accompanied by a hetero binary Darboux transformation, which generates solutions of such a system from a solution of the source-free system and additionally solutions of an associated linear system and its adjoint. The essence of all this is encoded in universal equations in the framework of bidifferential calculus.

  15. Thermodynamic approach to the interpretation of self-consistent pressure profiles in a tokamak

    SciTech Connect

    Dyabilin, K. S.; Razumova, K. A.

    2015-09-15

    The phenomenon of invariable pressure profiles in tokamaks is interpreted in the framework of the thermodynamic approach suggesting that invariable self-consistent states correspond to the minimum of free energy. Solutions qualitatively consistent with the experiment are obtained under the assumption that the mechanism for the formation of self-consistent profiles is directly related to equilibrium diamagnetic currents. The dynamics of the system and specific transport phenomena, such as energy and particle pinching and a decrease in the local density under auxiliary electron cyclotron resonance heating (density pump-out), are analyzed in the vicinity of an equilibrium state characterized by a stable pressure profile. The scaling for the energy confinement time deduced from the transport model agrees qualitatively with the ITER scaling based on the analysis of experimental data obtained in many tokamaks. The possibility of using generalized Tsallis statistics to analyze pressure profiles is considered.

  16. Electron Pumping under Non-Markovian Dissipation: The Role of the Self-Consistent Field

    NASA Astrophysics Data System (ADS)

    Grossmann, Frank; Sakurai, Atsunori; Tanimura, Yoshitaka

    2016-03-01

    Focusing on electron transport through a periodically driven resonant tunneling diode, we study the generation of a non-vanishing dc-current by applying symmetry breaking external ac fields with phase difference φ in a statically unbiased system. The effect of an environment is investigated using the system-bath Hamiltonian represented by the electron system coupled to harmonic oscillator modes with a Drude-Lorentz spectral density. To carry out simulations, we use the hierarchal equations of motion approach in the Wigner representation including a self-consistently constructed electric field that is determined from the electron distribution using the Poisson equation. We show that the maximal pumping current at a phase difference near φ = π/2 is strongly influenced by the system-bath coupling strength. The effect of dissipation is diminished if the self-consistent part of the potential is ignored.

  17. Integrated fusion simulation with self-consistent core-pedestal coupling

    NASA Astrophysics Data System (ADS)

    Meneghini, O.; Snyder, P. B.; Smith, S. P.; Candy, J.; Staebler, G. M.; Belli, E. A.; Lao, L. L.; Park, J. M.; Green, D. L.; Elwasif, W.; Grierson, B. A.; Holland, C.

    2016-04-01

    Accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile, and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self-consistent solution to this strongly coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Testing against a DIII-D discharge shows that the workflow is capable of robustly predicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in a good agreement with the experiments. An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Zeff .

  18. Self-consistent axial modeling of surface-wave-produced discharges at low and intermediate pressures.

    PubMed

    Petrova, T; Benova, E; Petrov, G; Zhelyazkov, I

    1999-07-01

    A model for description of the axial structure of a surface-wave-produced and -sustained plasma based on numerical calculation of a complete set of electrodynamic and kinetic equations is presented. The model includes a self-consistent solution to the electron Boltzmann equation, a set of particle balance equations for electrons, excited atoms, atomic and molecular ions, as well as Maxwell's equations with appropriate boundary conditions. A gas thermal balance equation is used to predict the neutral gas temperature self-consistently. Precise calculations of discharge characteristics of an argon plasma column sustained by an azimuthally symmetric surface wave at low and intermediate gas pressures have been performed. A comparison with available experimental data is done in order to test the validity of the model. PMID:11969832

  19. Self-consistent calculation of the electron structure and x-ray spectra of chromium nitride

    SciTech Connect

    Bekenev, V.L.; Lisenko, A.A.; Zhurakovskii, E.A.

    1986-02-01

    The authors calculate the energy band structure of cubic chromium nitride by the self-consistent method of associated plane waves for a broad energy range. Self-consistency led to overlapping of the p-band of nitrogen and the d-band of chromium and to the appearance of an energy discontinuity in the region of unbounded states. The total and local partial densities of the states are calculated. With allowance for the probability of transition, the KB/sub 5/ and L/sub 111/ -emission bands of chromium, the Ka -band of nitrogen, and the K-edge of absorption of chromium in chromium nitride are calculated in a dipole approximation. The possibility of calculating the absorption edge with allowance for the effect of shell holes is discussed. Satisfactory agreement is obtained with experimental data.

  20. Self-consistent solution for proximity effect and Josephson current in ballistic graphene SNS Josephson junctions

    SciTech Connect

    Black-Schaffer, Annica M.

    2010-04-06

    We use a tight-binding Bogoliubov-de Gennes (BdG) formalism to self-consistently calculate the proximity effect, Josephson current, and local density of states in ballistic graphene SNS Josephson junctions. Both short and long junctions, with respect to the superconducting coherence length, are considered, as well as different doping levels of the graphene. We show that self-consistency does not notably change the current-phase relationship derived earlier for short junctions using the non-selfconsistent Dirac-BdG formalism but predict a significantly increased critical current with a stronger junction length dependence. In addition, we show that in junctions with no Fermi level mismatch between the N and S regions superconductivity persists even in the longest junctions we can investigate, indicating a diverging Ginzburg-Landau superconducting coherence length in the normal region.

  1. Self-consistent dual boson approach to single-particle and collective excitations in correlated systems

    NASA Astrophysics Data System (ADS)

    Stepanov, E. A.; van Loon, E. G. C. P.; Katanin, A. A.; Lichtenstein, A. I.; Katsnelson, M. I.; Rubtsov, A. N.

    2016-01-01

    We propose an efficient dual boson scheme, which extends the dynamical mean-field theory paradigm to collective excitations in correlated systems. The theory is fully self-consistent both on the one- and on the two-particle level, thus describing the formation of collective modes as well as the renormalization of electronic and bosonic spectra on equal footing. The method employs an effective impurity model comprising both fermionic and bosonic hybridization functions. Only single- and two-electron Green's functions of the reference problem enter the theory, due to the optimal choice of the self-consistency condition for the effective bosonic bath. We show that the theory is naturally described by a dual Luttinger-Ward functional and obeys the relevant conservation laws.

  2. Self-Consistent Sources for Integrable Equations Via Deformations of Binary Darboux Transformations

    NASA Astrophysics Data System (ADS)

    Chvartatskyi, Oleksandr; Dimakis, Aristophanes; Müller-Hoissen, Folkert

    2016-06-01

    We reveal the origin and structure of self-consistent source extensions of integrable equations from the perspective of binary Darboux transformations. They arise via a deformation of the potential that is central in this method. As examples, we obtain in particular matrix versions of self-consistent source extensions of the KdV, Boussinesq, sine-Gordon, nonlinear Schrödinger, KP, Davey-Stewartson, two-dimensional Toda lattice and discrete KP equation. We also recover a (2+1)-dimensional version of the Yajima-Oikawa system from a deformation of the pKP hierarchy. By construction, these systems are accompanied by a hetero binary Darboux transformation, which generates solutions of such a system from a solution of the source-free system and additionally solutions of an associated linear system and its adjoint. The essence of all this is encoded in universal equations in the framework of bidifferential calculus.

  3. Self-consistent field theory based molecular dynamics with linear system-size scaling

    SciTech Connect

    Richters, Dorothee; Kühne, Thomas D.

    2014-04-07

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  4. Thermodynamic approach to the interpretation of self-consistent pressure profiles in a tokamak

    NASA Astrophysics Data System (ADS)

    Dyabilin, K. S.; Razumova, K. A.

    2015-09-01

    The phenomenon of invariable pressure profiles in tokamaks is interpreted in the framework of the thermodynamic approach suggesting that invariable self-consistent states correspond to the minimum of free energy. Solutions qualitatively consistent with the experiment are obtained under the assumption that the mechanism for the formation of self-consistent profiles is directly related to equilibrium diamagnetic currents. The dynamics of the system and specific transport phenomena, such as energy and particle pinching and a decrease in the local density under auxiliary electron cyclotron resonance heating (density pump-out), are analyzed in the vicinity of an equilibrium state characterized by a stable pressure profile. The scaling for the energy confinement time deduced from the transport model agrees qualitatively with the ITER scaling based on the analysis of experimental data obtained in many tokamaks. The possibility of using generalized Tsallis statistics to analyze pressure profiles is considered.

  5. Integrated fusion simulation with self-consistent core-pedestal coupling

    DOE PAGESBeta

    Meneghini, O.; Snyder, P. B.; Smith, S. P.; Candy, J.; Staebler, G. M.; Belli, E. A.; Lao, L. L.; Park, J. M.; Green, D. L.; Elwasif, W.; et al

    2016-04-20

    In this study, accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self- consistent solution to this strongly-coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Validation against DIII-D discharges shows that the workflow is capable of robustly pre- dicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in good agreement with the experiments.more » An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Zeff.« less

  6. Integrated fusion simulation with self-consistent core-pedestal coupling

    SciTech Connect

    Meneghini, Orso; Snyder, P. B.; Smith, S. P.; Candy, J.; Staebler, G. M.; Belli, E. A.; Lao, L. L.; Park, J. M.; Green, David L; Elwasif, Wael R; Grierson, Brian A.; Holland, C.

    2016-01-01

    Accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self- consistent solution to this strongly-coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Validation against DIII-D discharges shows that the workflow is capable of robustly pre- dicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in good agreement with the experiments. An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Z eff.

  7. Criterion for DNA melting in the mean-field modified self-consistent phonon theory

    NASA Astrophysics Data System (ADS)

    Feng, Y.; Prohofsky, E. W.

    1991-04-01

    We have examined the validity of the first-order-perturbation method in calculating eigenfunctions and the criterion for helix melting of mean-field polymers in the modified self-consistent phonon approach (MSPA) theory. It is found that the instability in the self-consistent solution is due to the breakdown of the first-order perturbation. The instability as a criterion for helix melting is therefore techniquely inappropriate. However, the breakdown of the perturbation is due to facts that are directly related to the onset of softening. Previously predicted melting temperatures for various sequence DNA polymers may still represent good estimates to the actual melting temperatures. An alternative criterion is required to define the melting temperature of the polymer DNA double helix in the MSPA theory.

  8. Dynamics and Self-consistent Chaos in a Mean Field Hamiltonian Model

    NASA Astrophysics Data System (ADS)

    del-Castillo-Negrete, Diego

    We study a mean field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas in the finite N and N-> infty kinetic limit (where N is the number of particles). The linear stability of equilibria in the kinetic model is studied as well as the initial value problem including Landau damping . Numerical simulations show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles and show that the N=2 limit has a family of rotating integrable solutions that provide an accurate description of the dynamics. We discuss the role of self-consistent Hamiltonian chaos in the formation of coherent structures, and discuss a mechanism of "violent" mixing caused by a self-consistent elliptic-hyperbolic bifurcation in phase space.

  9. Self-consistent simulation of radio frequency multipactor on micro-grooved dielectric surface

    SciTech Connect

    Cai, Libing; Wang, Jianguo; Cheng, Guoxin; Zhu, Xiangqin; Xia, Hongfu

    2015-02-07

    The multipactor plays a key role in the surface breakdown on the feed dielectric window irradiated by high power microwave. To study the suppression of multipactor, a 2D electrostatic PIC-MCC simulation code was developed. The space charge field, including surface deposited charge and multipactor electron charge field, is obtained by solving 2D Poisson's equation in time. Therefore, the simulation is self-consistent and does not require presetting a fixed space charge field. By using this code, the self-consistent simulation of the RF multipactor on the periodic micro-grooved dielectric surface is realized. The 2D space distributions of the multipactor electrons and space charge field are presented. From the simulation results, it can be found that only half slopes have multipactor discharge when the slope angle exceeds a certain value, and the groove presents a pronounced suppression effect on the multipactor.

  10. Self-consistent Ornstein-Zernike approximation for molecules with soft cores.

    PubMed

    Høye, J S; Reiner, A

    2006-09-14

    The self-consistent Ornstein-Zernike approximation (SCOZA) is an accurate liquid state theory. So far it has been tied to interactions composed of hard core repulsion and long-range attraction, whereas real molecules have soft core repulsion at short distances. In the present work, this is taken into account through the introduction of an effective hard core with a diameter that depends upon temperature only. It is found that the contribution to the configurational internal energy due to the repulsive reference fluid is of prime importance and must be included in the thermodynamic self-consistency requirement on which SCOZA is based. An approximate but accurate evaluation of this contribution relies on the virial theorem to gauge the amplitude of the pair distribution function close to the molecular surface. Finally, the SCOZA equation is transformed by which the problem is reformulated in terms of the usual SCOZA with fixed hard core reference system and temperature-dependent interaction. PMID:16999537

  11. Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation.

    PubMed

    Dahlen, Nils Erik; van Leeuwen, Robert

    2005-04-22

    We have calculated the self-consistent Green's function for a number of atoms and diatomic molecules. This Green's function is obtained from a conserving self-energy approximation, which implies that the observables calculated from the Green's functions agree with the macroscopic conservation laws for particle number, momentum, and energy. As a further consequence, the kinetic and potential energies agree with the virial theorem, and the many possible methods for calculating the total energy all give the same result. In these calculations we use the finite temperature formalism and calculate the Green's function on the imaginary time axis. This allows for a simple extension to nonequilibrium systems. We have compared the energies from self-consistent Green's functions to those of nonselfconsistent schemes and also calculated ionization potentials from the Green's functions by using the extended Koopmans' theorem. PMID:15945667

  12. Globular structures of a helix-coil copolymer: self-consistent treatment.

    PubMed

    Nowak, C; Rostiashvili, V G; Vilgis, T A

    2007-01-21

    A self-consistent-field theory was developed in the grand canonical ensemble formulation to study transitions in a helix-coil multiblock globule. Helical and coil parts are treated as stiff rods and self-avoiding walks of variable lengths correspondingly. The resulting field theory takes, in addition to the conventional Zimm-Bragg, [J. Chem. Phys. 31, 526 (1959)] parameters, also three-dimensional interaction terms into account. The appropriate differential equations which determine the self-consistent fields were solved numerically with finite element method. Three different phase states are found: open chain, amorphous globule, and nematic liquid-crystalline (LC) globule. The LC-globule formation is driven by the interplay between the hydrophobic helical segment attraction and the anisotropic globule surface energy of an entropic nature. The full phase diagram of the helix-coil copolymer was calculated and thoroughly discussed. The suggested theory shows a clear interplay between secondary and tertiary structures in globular homopolypeptides. PMID:17249898

  13. Recent Progress in GW-based Methods for Excited-State Calculations of Reduced Dimensional Systems

    NASA Astrophysics Data System (ADS)

    da Jornada, Felipe H.

    2015-03-01

    Ab initio calculations of excited-state phenomena within the GW and GW-Bethe-Salpeter equation (GW-BSE) approaches allow one to accurately study the electronic and optical properties of various materials, including systems with reduced dimensionality. However, several challenges arise when dealing with complicated nanostructures where the electronic screening is strongly spatially and directionally dependent. In this talk, we discuss some recent developments to address these issues. First, we turn to the slow convergence of quasiparticle energies and exciton binding energies with respect to k-point sampling. This is very effectively dealt with using a new hybrid sampling scheme, which results in savings of several orders of magnitude in computation time. A new ab initio method is also developed to incorporate substrate screening into GW and GW-BSE calculations. These two methods have been applied to mono- and few-layer MoSe2, and yielded strong environmental dependent behaviors in good agreement with experiment. Other issues that arise in confined systems and materials with reduced dimensionality, such as the effect of the Tamm-Dancoff approximation to GW-BSE, and the calculation of non-radiative exciton lifetime, are also addressed. These developments have been efficiently implemented and successfully applied to real systems in an ab initio framework using the BerkeleyGW package. I would like to acknowledge collaborations with Diana Y. Qiu, Steven G. Louie, Meiyue Shao, Chao Yang, and the experimental groups of M. Crommie and F. Wang. This work was supported by Department of Energy under Contract No. DE-AC02-05CH11231 and by National Science Foundation under Grant No. DMR10-1006184.

  14. Self-consistent models for Coulomb heated X-ray pulsar atmospheres

    NASA Technical Reports Server (NTRS)

    Harding, A.; Meszaros, S. P.; Kirk, J.; Galloway, D.

    1983-01-01

    Calculations of accreting magnetized neutron star atmospheres heated by the gradual deceleration of protons via Coulomb collisions are presented. Self consistent determinations of the temperature and density structure for different accretion rates are made by assuming hydrostatic equilibrium and energy balance, coupled with radiative transfer. The full radiative transfer in two polarizations, using magnetic cross sections but with cyclotron resonance effects treated approximately, is carried out in the inhomogeneous atmospheres.

  15. Steady-state self-consistent analysis of diode-laser arrays

    SciTech Connect

    Kumar, T.

    1987-04-06

    A diode-laser array model, solving the two-dimensional Laplace equation in the passive layer and the carrier diffusion equation in the active layer in a self-consistent manner, is presented. The model is general and does not make use of the usual one-dimensional approximation to the current spreading problem. The beam-propagation method used in solving the wave equation eases the inclusion of any axial variations.

  16. Self-consistent modeling of the electrohydrodynamics of a conductive meniscus

    SciTech Connect

    Wright, G.S.; Krein, P.T.; Chato, J.C.

    1995-07-01

    A complete self-consistent model has been developed for the motion of a conductive liquid surface on a capillary orifice, under an applied electric field. The model uses a quasi-one-dimensional hydrodynamic formulation and a two-dimensional axisymmetric boundary element solution for electric field. The model permits simulation of meniscus behavior with time-varying electric excitation or pressure. Results for resonance behavior and drop emission are presented, with experimental results for comparison.

  17. Accuracy of the Generalized Self-Consistent Method in Modelling the Elastic Behaviour of Periodic Composites

    NASA Technical Reports Server (NTRS)

    Walker, Kevin P.; Freed, Alan D.; Jordan, Eric H.

    1993-01-01

    Local stress and strain fields in the unit cell of an infinite, two-dimensional, periodic fibrous lattice have been determined by an integral equation approach. The effect of the fibres is assimilated to an infinite two-dimensional array of fictitious body forces in the matrix constituent phase of the unit cell. By subtracting a volume averaged strain polarization term from the integral equation we effectively embed a finite number of unit cells in a homogenized medium in which the overall stress and strain correspond to the volume averaged stress and strain of the constrained unit cell. This paper demonstrates that the zeroth term in the governing integral equation expansion, which embeds one unit cell in the homogenized medium, corresponds to the generalized self-consistent approximation. By comparing the zeroth term approximation with higher order approximations to the integral equation summation, both the accuracy of the generalized self-consistent composite model and the rate of convergence of the integral summation can be assessed. Two example composites are studied. For a tungsten/copper elastic fibrous composite the generalized self-consistent model is shown to provide accurate, effective, elastic moduli and local field representations. The local elastic transverse stress field within the representative volume element of the generalized self-consistent method is shown to be in error by much larger amounts for a composite with periodically distributed voids, but homogenization leads to a cancelling of errors, and the effective transverse Young's modulus of the voided composite is shown to be in error by only 23% at a void volume fraction of 75%.

  18. Magnetic field generation from Self-Consistent collective neutrino-plasma interactions

    SciTech Connect

    Brizard, A.J.; Murayama H.; Wurtele, J.S.

    1999-11-24

    A new Lagrangian formalism for self-consistent collective neutrino-plasma interactions is presented in which each neutrino species is described as a classical ideal fluid. The neutrino-plasma fluid equations are derived from a covariant relativistic variational principle in which finite-temperature effects are retained. This new formalism is then used to investigate the generation of magnetic fields and the production of magnetic helicity as a result of collective neutrino-plasma interactions.

  19. Convergence Properties of the Harris Density Functional and the Self-Consistent Atom Fragment Approximation

    SciTech Connect

    Averill, Frank; Painter, Gayle S

    2006-01-01

    Describing materials properties and behavior over increasing scales of dimension and complexity requires an optimal balance of completeness and accuracy in solving the local density equations. In this study, the convergence properties of a set of schemes that aim to achieve increasing accuracy are systematically examined according to the hierarchical approximations upon which they are based. Specifically, the Harris density functional (HDF) and related schemes that express the total energy in terms of atomic densities and limited self-consistency are compared within a single consistent framework. Convergence of the HDF energy relative to input density is first tested by carrying out calculations within the non-self-consistent atom fragment and self-consistent atom fragment (SCAF) approximations and then by supplementing the SCAF density by increasing numbers of partial waves about each atomic site using the self-consistent partial wave (SCPW) method. The construct of the SCPW method, that solves the local density equations with controlled precision according to the number of partial waves in the site density expansions, enables this study. The rapid convergence of structural properties with an increasing number of partial waves on each site, sometimes even with only L=0 partial waves, provides additional justification for HDF-based tight-binding and molecular dynamics methods where the interatomic potentials are obtained from the superposition of atomic-like densities. The convergence of ground state structural properties is demonstrated by application to the set of molecules: carbon monoxide, water, orthosilicic acid (H{sub 4}SiO{sub 4}) , formamide (HCONH{sub 2}) , iron pentacarbonyl [Fe(CO){sub 5}] , and dimanganese decacarbonyl [Mn{sub 2}(CO){sub 10}] .

  20. Self-consistent Symmetries in the Proton-Neutron Hartree-Fock-Bogoliubov Approach

    SciTech Connect

    Rohozinski, S.; Dobaczewski, J.; Nazarewicz, Witold

    2010-01-01

    Symmetry properties of densities and mean fields appearing in the nuclear Density Functional Theory with pairing are studied. We consider energy functionals that depend only on local densities and their derivatives. The most important self-consistent symmetries ae discussed: spherical, axial, space-inverson, and mirror symmetries. In each case, the consequences of breaking or conserving the time-reversal and/or proton-neutron symmetries are discussed and summarized in a tabulated form, useful in practical applications.

  1. Self-consistent Equilibrium Model of Low-aspect-ratio Toroidal Plasma with Energetic Beam Ions

    SciTech Connect

    E.V. Belova; N.N. Gorelenkov; C.Z. Cheng

    2003-04-09

    A theoretical model is developed which allows the self-consistent inclusion of the effects of energetic beam ions in equilibrium calculations of low-aspect-ratio toroidal devices. A two-component plasma is considered, where the energetic ions are treated using a kinetic Vlasov description, while a one-fluid magnetohydrodynamic description is used to represent the thermal plasma. The model allows for an anisotropic distribution function and a large Larmor radius of the beam ions. Numerical results are obtained for neutral-beam-heated plasmas in the National Spherical Torus Experiment (NSTX). Self-consistent equilibria with an anisotropic fast-ion distribution have been calculated for NSTX. It is shown for typical experimental parameters that the contribution of the energetic neutral-beam ions to the total current can be comparable to that of the background plasma, and that the kinetic modifications of the equilibrium can be significant. The range of validity of the finite-Larmor-radius expansion and of the reduced kinetic descriptions for the beam ions in NSTX is discussed. The calculated kinetic equilibria can be used for self-consistent numerical studies of beam-ion-driven instabilities in NSTX.

  2. Two-particle irreducible effective actions versus resummation: Analytic properties and self-consistency

    NASA Astrophysics Data System (ADS)

    Brown, Michael; Whittingham, Ian

    2015-11-01

    Approximations based on two-particle irreducible (2PI) effective actions (also known as Φ-derivable, Cornwall-Jackiw-Tomboulis or Luttinger-Ward functionals depending on context) have been widely used in condensed matter and non-equilibrium quantum/statistical field theory because this formalism gives a robust, self-consistent, non-perturbative and systematically improvable approach which avoids problems with secular time evolution. The strengths of 2PI approximations are often described in terms of a selective resummation of Feynman diagrams to infinite order. However, the Feynman diagram series is asymptotic and summation is at best a dangerous procedure. Here we show that, at least in the context of a toy model where exact results are available, the true strength of 2PI approximations derives from their self-consistency rather than any resummation. This self-consistency allows truncated 2PI approximations to capture the branch points of physical amplitudes where adjustments of coupling constants can trigger an instability of the vacuum. This, in effect, turns Dyson's argument for the failure of perturbation theory on its head. As a result we find that 2PI approximations perform better than Padé approximation and are competitive with Borel-Padé resummation. Finally, we introduce a hybrid 2PI-Padé method.

  3. A second order self-consistent IMEX method for radiation hydrodynamics

    SciTech Connect

    Kadioglu, Samet Y.; Knoll, Dana A.; Lowrie, Robert B.; Rauenzahn, Rick M.

    2010-11-01

    We present a second order self-consistent implicit/explicit (methods that use the combination of implicit and explicit discretizations are often referred to as IMEX (implicit/explicit) methods ) time integration technique for solving radiation hydrodynamics problems. The operators of the radiation hydrodynamics are splitted as such that the hydrodynamics equations are solved explicitly making use of the capability of well-understood explicit schemes. On the other hand, the radiation diffusion part is solved implicitly. The idea of the self-consistent IMEX method is to hybridize the implicit and explicit time discretizations in a nonlinearly consistent way to achieve second order time convergent calculations. In our self-consistent IMEX method, we solve the hydrodynamics equations inside the implicit block as part of the nonlinear function evaluation making use of the Jacobian-free Newton Krylov (JFNK) method . This is done to avoid order reductions in time convergence due to the operator splitting. We present results from several test calculations in order to validate the numerical order of our scheme. For each test, we have established second order time convergence.

  4. Two-way self-consistent coupling of HEIDI in SWMF

    NASA Astrophysics Data System (ADS)

    Ilie, R.; Liemohn, M. W.; Toth, G.

    2013-12-01

    In this study we present results from the two-way coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model and the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounced averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. This model was generalized to accommodate an arbitrary magnetic field and, through the coupling with SWMF, it obtains the magnetic field description along with the plasma distribution at the model boundaries from the Block Adaptive Tree Solar Wind Roe Upwind Scheme (BATS-R-US) magnetohydrodynamics (MHD) model within the SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. Our study tests the various levels of coupling between the 3 models, highlighting the roles that the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. The results of the self-consistent coupling between HEIDI, BATSRUS and RIM during disturbed conditions emphasize the importance of a kinetic self-consistent approach to the description of the geospace.

  5. Self-Consistent Ring Current/Electromagnetic Ion Cyclotron Waves Modeling

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Gamayunov, K. V.; Gallagher, D. L.

    2006-01-01

    The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. For example, the EMlC waves cause the RC decay on a time scale of about one hour or less during the main phase of storms. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov et al. [2002, 2003] and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at the meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

  6. Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

    NASA Technical Reports Server (NTRS)

    Rosen, A.; Ellis, D. E.; Adachi, H.; Averill, F. W.

    1976-01-01

    A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

  7. Beyond the GW approximation: a second-order screened exchange correction

    NASA Astrophysics Data System (ADS)

    Rinke, Patrick; Caruso, Fabio; Ren, Xinguo; Scheffler, Matthias; Marom, Noa

    2013-03-01

    Despite the success of the GW method in describing the photoemission spectra of solids, molecules and clusters, challenges remain. For aromatic molecules for example absolute as well as relative positions of ionisation energies and affinities are not well reproduced in perturbative G0W0 schemes with different starting points as well as in self-consistent GW, sometimes even giving the wrong orbital order. Motivated by renormalized second-order perturbation theory for the ground-state energy, we propose a second-order screened exchange correction (SOSEX) to the GW self-energy. This correction follows the spirit of the SOSEX correction to the random-phase approximation for the electron correlation energy and reduces the self-correlation error. The performance of the GW +SOSEX scheme has been benchmarked for a set of molecular systems, including the G2 set, commonly used acceptor molecules, benzene and the azabenzene molecules. We find that the SOSEX correction improves the description of the spectral properties including the orbital order with respect to the different GW schemes, highlighting the importance of reducing the self-correlation error.

  8. GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes.

    PubMed

    Wilhelm, Jan; Del Ben, Mauro; Hutter, Jürg

    2016-08-01

    We present an implementation of G0W0 and eigenvalue-self-consistent GW (evGW) in the Gaussian and plane waves scheme for molecules. We calculate the correlation self-energy for imaginary frequencies employing the resolution of the identity. The correlation self-energy for real frequencies is then evaluated by analytic continuation. This technique allows an efficient parallel implementation and application to systems with several hundreds of atoms. Various benchmark calculations are presented. In particular, the convergence with respect to the most important numerical parameters is assessed for the benzene molecule. Comparisons with respect to other G0W0 implementations are reported for a set of molecules, while the performance of the method has been measured for water clusters containing up to 480 atoms in a cc-TZVP basis. Additionally, G0W0 has been applied for studying the influence of the ligands on the gap of small CdSe nanoparticles. evGW has been employed to calculate the HOMO-LUMO gaps of linear acenes, linear chains formed of connected benzene rings. Distinct differences between the closed and the open-shell (broken-symmetry) evGW HOMO-LUMO gaps for long acenes are found. In future experiments, a comparison of measured HOMO-LUMO gaps and our calculated evGW values may be helpful to determine the electronic ground state of long acenes. PMID:27348184

  9. Self-consistent calculations of optical properties of type I and type II quantum heterostructures

    NASA Astrophysics Data System (ADS)

    Shuvayev, Vladimir A.

    In this Thesis the self-consistent computational methods are applied to the study of the optical properties of semiconductor nanostructures with one- and two-dimensional quantum confinements. At first, the self-consistent Schrodinger-Poisson system of equations is applied to the cylindrical core-shell structure with type II band alignment without direct Coulomb interaction between carriers. The electron and hole states and confining potential are obtained from a numerical solution of this system. The photoluminescence kinetics is theoretically analyzed, with the nanostructure size dispersion taken into account. The results are applied to the radiative recombination in the system of ZnTe/ZnSe stacked quantum dots. A good agreement with both continuous wave and time-resolved experimental observations is found. It is shown that size distribution results in the photoluminescence decay that has essentially non-exponential behavior even at the tail of the decay where the carrier lifetime is almost the same due to slowly changing overlap of the electron and hole wavefunctions. Also, a model situation applicable to colloidal core-shell nanowires is investigated and discussed. With respect to the excitons in type I quantum wells, a new computationally efficient and flexible approach of calculating the characteristics of excitons, based on a self-consistent variational treatment of the electron-hole Coulomb interaction, is developed. In this approach, a system of self-consistent equations describing the motion of an electron-hole pair is derived. The motion in the growth direction of the quantum well is separated from the in-plane motion, but each of them occurs in modified potentials found self-consistently. This approach is applied to a shallow quantum well with the delta-potential profile, for which analytical expressions for the exciton binding energy and the ground state eigenfunctions are obtained, and to the quantum well with the square potential profile with several

  10. Some exploitations of the self-consistent QRPA approach with the Gogny force

    SciTech Connect

    Peru, S.; Martini, M.; Dupuis, M.

    2012-10-20

    Fully consistent axially-symmetric-deformed quasiparticle random phase approximation calculations have been performed with the D1S Gogny force. Giant resonances in exotic nuclei as well as in deformed Mg and Si isotopes have been studied. Dipole responses have been calculated in Ne isotopes and N=16 isotones to study the existence of soft dipole modes in exotic nuclei. The same formalism has been used to describe multipole responses up to octupole in the deformed and heavy nucleus {sup 238}U. Low energy spectroscopy of nickel isotopes has been studied, revealing 0{sup +} states which display a particular structure.

  11. Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional

    SciTech Connect

    Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Govind, Niranjan; Autschbach, Jochen; Neaton, Jeffrey B.; Baer, Roi; Kronik, Leeor

    2012-11-28

    We present a method for obtaining quasiparticle excitation energies from a DFT-based calculation, but with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a range-separated hybrid density functional, with asymptotically exact and short-range fractional Fock exchange. The functional contains two parameters - the range separation and the short-range Fock fraction. Both are determined non-empirically, per system, based on satisfaction of exact physical constraints for the ionization potential and many-electron self-interaction, respectively. The accuracy of the method is demonstrated on the important benchmark molecule, 3,4,9,10-perylene-tetracarboxylic-dianydride (PTCDA), where it is shown to be the only non-empirical DFT-based method comparable to GW calculations. For any finite system, we envision that the approach could be useful directly as an inexpensive alternative to GW that offers good accuracy for both frontier and non-frontier quasiparticle excitation energies, opening the door to the studyof presently out of reach large-scale systems.

  12. Self-consistent generalized Langevin-equation theory for liquids of nonspherically interacting particles.

    PubMed

    Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O

    2014-11-01

    A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states. PMID:25493790

  13. Self-Consistent Green Function Calculations for Isospin Asymmetric Nuclear Matter

    NASA Astrophysics Data System (ADS)

    Mansour, H.; Gad, K.; Hassaneen, K. S. A.

    2010-04-01

    The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potentia l at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m(*_n) ≥ m(*_p) .

  14. Chiral and magnetic rotation in atomic nuclei studied within self-consistent mean-field methods

    NASA Astrophysics Data System (ADS)

    Olbratowski, P.

    2004-07-01

    Currently, one application of the mean-field methods in nuclear physics is the investigation of exotic nuclear symmetries. This is related, in particular, to the study of nuclear rotation about an axis tilted with respect to the principal axes of the mass distribution in the Tilted-Axis Cranking (TAC) model. The present work presents one of the first TAC calculations performed within fully self-consistent methods. The Hartree-Fock method with the Skyrme effective two-body interaction has been used. A computer code has been developed that allows for the breaking of all spatial symmetries of the solution. As a first application, calculations for the magnetic bands in 142Gd and for the chiral bands in 130Cs, 132La, 134Pr, and 136Pm have been carried out. The appearance of those bands is due to a new mechanism of breaking the spherical symmetry and to the spontaneous breaking of the chiral symmetry, respectively. The self-consistent solutions for 142Gd confirm the important role of the shears mechanism in generating the total angular momentum. However, the agreement with experimental data is not satisfactory, probably due to the lack of the pairing correlations in the calculations or to the possibly overestimated deformation. The results obtained for 132La constitute the first fully self-consistent proof that the nuclear rotation can attain a chiral character. It has been shown that the chiral rotation can only exist above a certain critical angular frequency. It has also been checked that the terms of the Skyrme mean field odd under the time reversal have no qualitative influence on the results.

  15. GW calculations of band offsets at AlN/GaN interfaces.

    NASA Astrophysics Data System (ADS)

    Cociorva, Daniel; Wilkins, John W.

    1998-03-01

    We study the quasiparticle bands at the interface of AlN and GaN using the GW approximation for the electron self-energy. Two structures are studied: the zinc-blende (cubic) interface in the (111) direction and the wurtzite (hexagonal) interface in the (001) direction. Our short superlattices are consistent with 4×4 LDA work(F. Bernardini et al.), Materials Research Society symposia proceedings 449, 923 (1997). and ``1×2'' GW work.(A. Rubio et al.), Phys. Rev. B 49, 1952 (1994). For comparison with recent experiments we are implementing a scalable parallel algorithm based on the reciprocal space formulation(M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55), 1418 (1985). to determine the self energy for thicker superlattices.

  16. Self-consistent calculation of dephasing in quantum cascade structures within a density matrix method

    NASA Astrophysics Data System (ADS)

    Freeman, Will

    2016-05-01

    Dephasing in terahertz quantum cascade structures is studied within a density matrix formalism. We self-consistently calculate the pure dephasing time from the intrasubband interactions within the upper and lower lasing states. Interface roughness and ionized impurity scattering interactions are included in the calculation. Dephasing times are shown to be consistent with measured spontaneous emission spectra, and the lattice temperature dependence of the device output power is consistent with experiment. The importance of including multiple optical transitions when a lower miniband continuum is present and the resulting multi-longitudinal modes within the waveguide resonant cavity are also shown.

  17. Self-consistent relativistic random-phase approximation with vacuum polarization

    SciTech Connect

    Haga, A.; Toki, H.; Tamenaga, S.; Horikawa, Y.; Yadav, H.L.

    2005-09-01

    We present a theoretical formulation for the description of nuclear excitations within the framework of a relativistic random-phase approximation whereby the vacuum polarization arising from nucleon-antinucleon fields is duly accounted for. The vacuum contribution to the Lagrangian is explicitly described as extra new terms of interacting mesons by means of the derivative expansion of the effective action. It is shown that the self-consistent calculation yields zero eigenvalue for the spurious isoscalar-dipole state and also conserves the vector-current density.

  18. A self-consistent quasistatic equilibrium for non-neutral diamagnetic electron vortices

    SciTech Connect

    Church, B.W.; Sudan, R.N.

    1995-06-01

    A self-consistent quasistatic equilibrium for a non-neutral cylindrical electron vortex has been found using the two-dimensional relativistic electron fluid equations. While other work on electron vortices considered a regime where the vortex radius is much smaller than the collisionless skin depth {lambda}={ital c}/{omega}{sub {ital p}}, this equilibrium is valid for large-radius, diamagnetic vortices and predicts a maximum radius of 2{sup 3/2}{lambda} for a highly relativistic electron vortex. The vortex model shows good agreement with observations of diamagnetic electron vortices in two-dimensional electromagnetic particle-in-cell simulations of magnetically insulated transmission lines.

  19. Self-consistent Hartree-Fock approach for interacting bosons in optical lattices

    NASA Astrophysics Data System (ADS)

    Lü, Qin-Qin; Patton, Kelly R.; Sheehy, Daniel E.

    2014-12-01

    A theoretical study of interacting bosons in a periodic optical lattice is presented. Instead of the commonly used tight-binding approach (applicable near the Mott-insulating regime of the phase diagram), the present work starts from the exact single-particle states of bosons in a cubic optical lattice, satisfying the Mathieu equation, an approach that can be particularly useful at large boson fillings. The effects of short-range interactions are incorporated using a self-consistent Hartree-Fock approximation, and predictions for experimental observables such as the superfluid transition temperature, condensate fraction, and boson momentum distribution are presented.

  20. Interstellar turbulence model : A self-consistent coupling of plasma and neutral fluids

    SciTech Connect

    Shaikh, Dastgeer; Zank, Gary P.; Pogorelov, Nikolai

    2006-09-26

    We present results of a preliminary investigation of interstellar turbulence based on a self-consistent two-dimensional fluid simulation model. Our model describes a partially ionized magnetofluid interstellar medium (ISM) that couples a neutral hydrogen fluid to a plasma through charge exchange interactions and assumes that the ISM turbulent correlation scales are much bigger than the shock characteristic length-scales, but smaller than the charge exchange mean free path length-scales. The shocks have no influence on the ISM turbulent fluctuations. We find that nonlinear interactions in coupled plasma-neutral ISM turbulence are influenced substantially by charge exchange processes.

  1. Homogenization of Periodic Masonry Using Self-Consistent Scheme and Finite Element Method

    NASA Astrophysics Data System (ADS)

    Kumar, Nitin; Lambadi, Harish; Pandey, Manoj; Rajagopal, Amirtham

    2016-01-01

    Masonry is a heterogeneous anisotropic continuum, made up of the brick and mortar arranged in a periodic manner. Obtaining the effective elastic stiffness of the masonry structures has been a challenging task. In this study, the homogenization theory for periodic media is implemented in a very generic manner to derive the anisotropic global behavior of the masonry, through rigorous application of the homogenization theory in one step and through a full three-dimensional behavior. We have considered the periodic Eshelby self-consistent method and the finite element method. Two representative unit cells that represent the microstructure of the masonry wall exactly are considered for calibration and numerical application of the theory.

  2. Self-consistent, three-dimensional equilibrium effects on tokamak magnetic field ripple

    SciTech Connect

    Johnson, J.L.; Reiman, A.H.

    1987-10-01

    Self-consistent equilibrium effects on tokamak magnetic field ripple have been calculated using a three-dimensional equilibrium code. The effects are found to be large enough that they should be included in tokamak ignition experiment designs. Even the modification of the well depth associated with the flow of force-free plasma current along rippled field lines is substantial. An analysis of the results separates the contribution of the Shafranov shift to the ripple modification from the contributions of other finite-pressure effects. 5 refs., 10 figs., 1 tab.

  3. Study of transient self-consistent beam dynamics in RF linacs using a particle tracing code

    NASA Astrophysics Data System (ADS)

    Mytrochenko, V. V.; Opanasenko, A.

    2006-03-01

    The paper describes a simulation technique for study of unsteady self-consistent dynamics of charged particles in RF linacs that consist of cavities and travelling wave sections. The approach proposed is based on unsteady theories of the excitation of cavities and waveguides by a beam of charged particles and RF feeders. The theory of waveguide excitation is extended to the case of spatially inhomogeneous travelling-wave structures. The SUPERFISH code is used to evaluate the characteristics of the axisymmetric travelling-wave sections. The PARMELA code is applied for simulation of particle motion and to obtain data required for solving the equations for excitation of the RF structures by the beam.

  4. Self-consistent model of spin accumulation magnetoresistance in ferromagnet/insulator/semiconductor tunnel junctions

    NASA Astrophysics Data System (ADS)

    Appelbaum, Ian; Tinkey, Holly N.; Li, Pengke

    2014-12-01

    Spin accumulation in a paramagnetic semiconductor due to voltage-biased current tunneling from a polarized ferromagnet is experimentally manifest as a small additional spin-dependent resistance. We describe a rigorous model incorporating the necessary self-consistency between electrochemical potential splitting, spin-dependent injection current, and applied voltage that can be used to simulate this so-called "3 T " signal as a function of temperature, doping, ferromagnet bulk spin polarization, tunnel barrier features and conduction nonlinearity, and junction voltage bias.

  5. Self-Consistent Field Approach for Cross-Linked Copolymer Materials

    NASA Astrophysics Data System (ADS)

    Schmid, Friederike

    2013-07-01

    A generalized self-consistent field approach for polymer networks with a fixed topology is developed. It is shown that the theory reproduces the localization of cross-links, which is characteristic for gels. The theory is then used to study the order-disorder transition in regular networks of end-linked diblock copolymers. Compared to diblock copolymer melts, the transition is shifted towards lower values of the incompatibility parameter χ (the Flory- Huggins parameter). Moreover, the transition becomes strongly first order already at the mean-field level. If stress is applied, the transition is further shifted and finally vanishes in a critical point.

  6. The concept of coupling impedance in the self-consistent plasma wake field excitation

    NASA Astrophysics Data System (ADS)

    Fedele, R.; Akhter, T.; De Nicola, S.; Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L.

    2016-09-01

    Within the framework of the Vlasov-Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.

  7. Pressure tensor in the presence of velocity shear: Stationary solutions and self-consistent equilibria

    SciTech Connect

    Cerri, S. S.; Pegoraro, F.; Califano, F.; Jenko, F.

    2014-11-15

    Observations and numerical simulations of laboratory and space plasmas in almost collisionless regimes reveal anisotropic and non-gyrotropic particle distribution functions. We investigate how such states can persist in the presence of a sheared flow. We focus our attention on the pressure tensor equation in a magnetized plasma and derive analytical self-consistent plasma equilibria which exhibit a novel asymmetry with respect to the magnetic field direction. These results are relevant for investigating, within fluid models that retain the full pressure tensor dynamics, plasma configurations where a background shear flow is present.

  8. Properties of hadronic systems according to the non-extensive self-consistent thermodynamics

    SciTech Connect

    Deppman, A.

    2014-11-11

    The non-extensive self-consistent theory describing the thermodynamics of hadronic systems at high temperatures is used to derive some thermodynamical quantities, as pressure, entropy, speed of sound and trace-anomaly. The calculations are free of fitting parameters, and the results are compared to lattice QCD calculations, showing a good agreement between theory and data up to temperatures around 175 MeV. Above this temperature the effects of a singularity in the partition function at T{sub o} = 192 MeV results in a divergent behaviour in respect with the lattice calculation.

  9. Symmetry breaking and self-consistent rotation of magnetic islands in neoclassical viscous regimes

    SciTech Connect

    Lazzaro, E.

    2009-09-15

    Classical or neoclassical tearing modes (NTMs) perturb the ideal axisymmetry of tokamaks. As a consequence of symmetry breaking a neoclassical toroidal viscosity (NTV) appears, that depends on the island amplitude. This work shows that in the low collisionality regimes NTV has a key role in determining self-consistently the magnetic island velocity and at the same time modifies significantly the ion polarization current effects on NTM instability. This finding can provide a better understanding of the mechanism of onset of NTMs, observed experimentally, and improve the concepts for their control or avoidance.

  10. Self-consistent continuum random-phase approximation calculations of {sup 4}He electromagnetic responses

    SciTech Connect

    De Donno, V.; Co', G.; Anguiano, M.; Lallena, A. M.

    2011-09-15

    We study the electromagnetic responses of {sup 4}He within the framework of the self-consistent continuum random-phase approximation theory. In this approach, the ground-state properties are described by a Hartree-Fock calculation. The single-particle basis constructed in this manner is used in the calculations of the continuum responses of the system. Finite-range interactions are considered in the calculations. We compare our results with photon-absorption cross sections and electron-scattering quasielastic data. From this comparison, and also from the comparison with the results of microscopic calculations, we deduce that our approach describes well the continuum excitation.

  11. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  12. Self-consistent description of coexistence phenomena in medium mass nuclei

    SciTech Connect

    Petrovici, A.; Schmid, K. W.; Faessler, Amand; Andrei, O.

    2010-11-24

    Shape coexistence and mixing, isospin mixing, the competition between neutron-proton and like-nucleon pairing correlations have been identified as the main characteristic features of nuclei near the N = Z line in the A{approx_equal}70 mass region. The self-consistent treatment of exotic phenomena dominated by their interplay represents a challenge for the nuclear many-body models. The realistic description of tiny effects in this mass region aiming to test the fundamental interactions and symmetries as well as the required theoretical predictions concerning the nuclear properties relevant for astrophysical scenarios are still open problems of the low-energy nuclear physics today.

  13. A self-consistent approach to the reflection component in 4U 1705-44

    NASA Astrophysics Data System (ADS)

    D'Aì, A.; di Salvo, T.; Iaria, R.; Papitto, A.; Ballantyne, D.

    2010-07-01

    High-resolution spectroscopy has recently revealed in many neutron-star Low-Mass X-ray binaries that the shape of the broad iron line observed in the 6.4-6.97 keV range is consistently well fitted by a relativistically smeared line profile. We show here spectral fitting results using a newly developed self-consistent reflection model on XMM-Newton data of the LMXB 4U 1705-44 during a period when the source was in a bright soft state. This reflection model adopts a blackbody prescription for the shape of the impinging radiation field, that we physically associate with the boundary layer emission.

  14. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations.

    PubMed

    Bjorgaard, J A; Kuzmenko, V; Velizhanin, K A; Tretiak, S

    2015-01-28

    We implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations. PMID:25637965

  15. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

    SciTech Connect

    Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.

    2015-01-22

    In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

  16. Efficient 3D/1D self-consistent integral-equation analysis of ICRH antennae

    NASA Astrophysics Data System (ADS)

    Maggiora, R.; Vecchi, G.; Lancellotti, V.; Kyrytsya, V.

    2004-08-01

    This work presents a comprehensive account of the theory and implementation of a method for the self-consistent numerical analysis of plasma-facing ion-cyclotron resonance heating (ICRH) antenna arrays. The method is based on the integral-equation formulation of the boundary-value problem, solved via a weighted-residual scheme. The antenna geometry (including Faraday shield bars and a recess box) is fairly general and three-dimensional (3D), and the plasma is in the one-dimensional (1D) 'slab' approximation; finite-Larmor radius effects, as well as plasma density and temperature gradients, are considered. Feeding via the voltages in the access coaxial lines is self-consistently accounted throughout and the impedance or scattering matrix of the antenna array obtained therefrom. The problem is formulated in both the dual space (physical) and spectral (wavenumber) domains, which allows the extraction and simple handling of the terms that slow the convergence in the spectral domain usually employed. This paper includes validation tests of the developed code against measured data, both in vacuo and in the presence of plasma. An example of application to a complex geometry is also given.

  17. Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures

    NASA Astrophysics Data System (ADS)

    Sano, Nobuyuki

    2011-03-01

    It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.

  18. Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

    SciTech Connect

    Ma, Manman Xu, Zhenli

    2014-12-28

    Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

  19. Self-consistent simulations and analysis of the coupled-bunch instability for arbitrary multibunch configurations

    NASA Astrophysics Data System (ADS)

    Bassi, Gabriele; Blednykh, Alexei; Smaluk, Victor

    2016-02-01

    A novel algorithm for self-consistent simulations of long-range wakefield effects has been developed and applied to the study of both longitudinal and transverse coupled-bunch instabilities at NSLS-II. The algorithm is implemented in the new parallel tracking code space (self-consistent parallel algorithm for collective effects) discussed in the paper. The code is applicable for accurate beam dynamics simulations in cases where both bunch-to-bunch and intrabunch motions need to be taken into account, such as chromatic head-tail effects on the coupled-bunch instability of a beam with a nonuniform filling pattern, or multibunch and single-bunch effects of a passive higher-harmonic cavity. The numerical simulations have been compared with analytical studies. For a beam with an arbitrary filling pattern, intensity-dependent complex frequency shifts have been derived starting from a system of coupled Vlasov equations. The analytical formulas and numerical simulations confirm that the analysis is reduced to the formulation of an eigenvalue problem based on the known formulas of the complex frequency shifts for the uniform filling pattern case.

  20. Self-consistent theory of nanodomain formation on nonpolar surfaces of ferroelectrics

    NASA Astrophysics Data System (ADS)

    Morozovska, Anna N.; Ievlev, Anton V.; Obukhovskii, Vyacheslav V.; Fomichov, Yevhen; Varenyk, Oleksandr V.; Shur, Vladimir Ya.; Kalinin, Sergei V.; Eliseev, Eugene A.

    2016-04-01

    We propose a self-consistent theoretical approach capable of describing the features of the anisotropic nanodomain formation induced by a strongly inhomogeneous electric field of a charged scanning probe microscopy tip on nonpolar cuts of ferroelectrics. We obtained that a threshold field, previously regarded as an isotropic parameter, is an anisotropic function that is specified from the polar properties and lattice pinning anisotropy of a given ferroelectric in a self-consistent way. The proposed method for the calculation of the anisotropic threshold field is not material specific, thus the field should be anisotropic in all ferroelectrics with the spontaneous polarization anisotropy along the main crystallographic directions. The most evident examples are uniaxial ferroelectrics, layered ferroelectric perovskites, and low-symmetry incommensurate ferroelectrics. Obtained results quantitatively describe the differences at several times in the nanodomain length experimentally observed on X and Y cuts of LiNb O3 and can give insight into the anisotropic dynamics of nanoscale polarization reversal in strongly inhomogeneous electric fields.

  1. Radio-frequency sheaths physics: Experimental characterization on Tore Supra and related self-consistent modeling

    NASA Astrophysics Data System (ADS)

    Jacquot, Jonathan; Milanesio, Daniele; Colas, Laurent; Corre, Yann; Goniche, Marc; Gunn, Jamie; Heuraux, Stéphane; Kubič, Martin

    2014-06-01

    During the 2011 experimental campaign, one of the three ion cyclotron resonance heating (ICRH) antennas in the Tore Supra tokamak was equipped with a new type of Faraday screen (FS). The new design aimed at minimizing the integrated parallel electric field over long field lines as well as increasing the heat exhaust capability of the actively cooled screen. It proved to be inefficient for attenuating the radio-frequency (RF)-sheaths on the screen itself on the contrary to the heat exhaust concept that allowed operation despite higher heat fluxes on the antenna. In parallel, a new approach has been proposed to model self-consistently RF sheaths: the SSWICH (Self-consistent Sheaths and Waves for IC Heating) code. Simulations results from SSWICH coupled with the TOPICA antenna code were able to reproduce the difference between the two FS designs and part of the spatial pattern of heat loads and Langmuir probe floating potential. The poloidal pattern is a reliable result that mainly depends on the electrical design of the antenna while the radial pattern is on the contrary highly sensitive to loosely constrained parameters such as perpendicular conductivity that generates a DC current circulation from the private region inside the antenna limiters to the free scrape off layer outside these limiters. Moreover, the cantilevered bars seem to be the element in the screen design that enhanced the plasma potential.

  2. A modified self-consistent computational model for an electrostrictive graft elastomer

    NASA Astrophysics Data System (ADS)

    Sun, Changjie; Wang, Youqi; Zhang, Congjian; Zhou, Eric; Su, Ji

    2008-04-01

    An electrostrictive graft elastomer, as recently developed by NASA, is a type of electro-active polymer. In this paper, a 2D computational model with a self-consistent boundary is developed. Firstly, three-dimensional deformations, induced by both bending angle and dihedral torsional angle changes, are projected onto a two-dimensional plane. Using both theoretical and numerical analyses, the projected 2D equilibrium bending angle is shown to have the same value as the 3D equilibrium bending angle. The 2D equivalent bending stiffness is derived using a series model based upon the fact that both bending and dihedral torsion produce a configurational change. Equivalent stiffness is justified by polymer chain end-to-end distance characteristics. Secondly, a self-consistent scheme is developed to eliminate the boundary effect. Eight images of the unit cell are created peripherally, with the original unit cell in the center. Thus the boundary can only affect the rotation of the eight images, not the central unit cell. A computational model is employed to determine the electromechanical properties of the electrostrictive graft elastomer. Relations between electric field induced strain and electric field strength are calculated. The effect of molecular scale factors, such as free volume fraction, graft weight percentage and graft orientation, are also discussed.

  3. Self-Consistent Simulations of Accretion-Induced Collapse of White Dwarfs

    NASA Astrophysics Data System (ADS)

    Kleiser, Io; Ott, Christian; Abdikamalov, Ernazar; O'Connor, Evan

    2013-04-01

    Accreting white dwarfs and white dwarf mergers are commonly thought to end in thermonuclear explosions that produce Type Ia supernovae (SNe Ia). However, there is an alternative outcome for these systems that has not been theoretically explored as thoroughly, nor has it been securely identified observationally. Some white dwarfs, rather than exploding, should undergo electron capture and collapse to neutron stars. This accretion-induced collapse (AIC) scenario is expected to be intrinsically rare compared to SNe Ia, and past studies indicate that the associated optical transient would be faint and short-lived, near the detection limits of current surveys. However, until now there have not been self-consistent numerical studies of AIC that examine the explosion dynamics, subsequent evolution, and all resulting observables. We use GR1D, a one-dimensional general-relativistic hydrodynamics code, to follow AIC through collapse, core bounce, explosion, and shock breakout and to present new results on its neutrino signature and nucleosynthetic yields. This study is preliminary to the goal of developing fully self-consistent three-dimensional models that will yield predictions for electromagnetic, neutrino, and gravitational-wave signals form AIC events.

  4. Self-Consistent Simulations of Accretion-Induced Collapse of White Dwarfs

    NASA Astrophysics Data System (ADS)

    Kleiser, Io; Ott, C. D.

    2013-01-01

    Accreting white dwarfs and white dwarf mergers are commonly thought to end in thermonuclear explosions that produce Type Ia supernovae (SNe Ia). However, there is an alternative outcome for these systems that has not been theoretically explored as thoroughly, nor has it been securely identified observationally. Some white dwarfs, rather than exploding, should undergo electron capture and collapse to neutron stars. This accretion-induced collapse (AIC) scenario is expected to be intrinsically rare compared to SNe Ia, and past studies indicate that the associated optical transient would be faint and short-lived, near the detection limits of current surveys. However, until now there have not been self-consistent numerical studies of AIC that examine the explosion dynamics, subsequent evolution, and all resulting observables. We use GR1D, a one-dimensional general-relativistic hydrodynamics code, to follow AIC through collapse, core bounce, explosion, and shock breakout and to present new results on its neutrino signature. This study is preliminary to the goal of developing fully self-consistent three-dimensional models that will yield predictions for electromagnetic, neutrino, and gravitational-wave signals form AIC events.

  5. False vacuum decay by self-consistent bounces in four dimensions

    NASA Astrophysics Data System (ADS)

    Baacke, Jürgen; Kevlishvili, Nina

    2007-02-01

    We compute bounce solutions describing false vacuum decay in a Φ4 model in four dimensions with quantum backreaction. The backreaction of the quantum fluctuations on the bounce profiles is computed in the one-loop and Hartree approximations. This is to be compared with the usual semiclassical approach where one computes the profile from the classical action and determines the one-loop correction from this profile. The computation of the fluctuation determinant is performed using a theorem on functional determinants, in addition we here need the Green’s function of the fluctuation operator in oder to compute the quantum backreaction. As we are able to separate from the determinant and from the Gree n’s function the leading perturbative orders, we can regularize and renormalize analytically, in analogy of standard perturbation theory. The iteration towards self-consistent solutions is found to converge for some range of the parameters. Within this range the corrections to the semiclassical action are at most a few percent, the corrections to the transition rate can amount to several orders of magnitude. The strongest deviations happen for large couplings, as to be expected. The transition rates are reduced for the one-loop backreaction, for the Hartree backreaction they are reduced for α≲0.5 and enhanced for larger values of α. Beyond some limit, there are no self-consistent bounce solutions.

  6. Self-Consistent Conversion of a Viscous Fluid to Particles and Heavy-Ion Physics Applications

    NASA Astrophysics Data System (ADS)

    Wolff, Zack J.

    The most widely used theoretical framework to model the early stages of a heavy-ion collision is viscous hydrodynamics. Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. In this thesis work, self-consistent phase space corrections are calculated by solving the linearized Boltzmann equation. These species-dependent solutions are contrasted with those obtained using the ad-hoc ''democratic Grad'' ansatz typically employed in the literature in which coefficients are independent of particle dynamics. Solutions are calculated analytically for a massless gas and numerically for the general case of a hadron resonance gas. For example, it is found that for a gas of massless particles interacting via isotropic, energy-independent 2 → 2 scatterings, the shear viscous corrections variationally prefer a momentum dependence close to p3/2 rather than the quadratic dependence assumed in the Grad ansatz. The self-consistent phase space distributions are then used to calculate transverse momentum spectra and differential flow coefficients, v n(pT), to study the effects on heavy-ion identified particle observables. Using additive quark model cross sections, it is found that proton flow coefficients are higher than those for pions at moderately high pT in Pb + Pb collisions at LHC, especially for the coefficients v 4 and v6.

  7. "Hairy" Nanoparticles in Block Copolymers and Homopolymers: Modeling using Hybrid Self-Consistent Field Theory

    NASA Astrophysics Data System (ADS)

    Ginzburg, Valeriy

    2011-03-01

    Today, dispersed nanoparticles play important role in various applications (toughened plastics, healthcare, personal care, etc.) Mesoscale simulations and theory are important in understanding what governs the morphology of nanoparticles under various conditions. In particular, for nanoparticle/block copolymer mixtures, two popular simulation methods are Self-Consistent Field/Density Functional Theory (SCF-DFT) (Thompson, Ginzburg, Matsen, and Balazs, Science 292, 2469 [2001]), and Hybrid Self-Consistent Field Theory (HSCFT) (Sides et al., Phys Rev Lett 96, 250601 [2006]). The two methods are shown to be very similar in their assumptions and end-results; the choice of the method to be used can depend on the specific problem. Here, we use modified HSCFT to explicitly account for the complicated role of short-chain ligands grafted onto nanoparticles to promote dispersion. In particular, we discuss the phase diagrams of such ``hairy'' nanoparticles in diblock copolymers as function of diblock composition, nanoparticle volume fraction, and ligand length. Depending on the particle size and ligand coverage, particles could segregate into favorable domain, stay close to the interface, or phase-separate from the block copolymer altogether. We also consider the dispersion of ``hairy'' nanoparticles in a homopolymer and analyze the morphologies of particle clusters as function of ligand length. The results could have interesting implications for the design of new nanocomposite materials.

  8. Radio-frequency sheaths physics: Experimental characterization on Tore Supra and related self-consistent modeling

    SciTech Connect

    Jacquot, Jonathan; Colas, Laurent Corre, Yann; Goniche, Marc; Gunn, Jamie; Kubič, Martin; Milanesio, Daniele; Heuraux, Stéphane

    2014-06-15

    During the 2011 experimental campaign, one of the three ion cyclotron resonance heating (ICRH) antennas in the Tore Supra tokamak was equipped with a new type of Faraday screen (FS). The new design aimed at minimizing the integrated parallel electric field over long field lines as well as increasing the heat exhaust capability of the actively cooled screen. It proved to be inefficient for attenuating the radio-frequency (RF)-sheaths on the screen itself on the contrary to the heat exhaust concept that allowed operation despite higher heat fluxes on the antenna. In parallel, a new approach has been proposed to model self-consistently RF sheaths: the SSWICH (Self-consistent Sheaths and Waves for IC Heating) code. Simulations results from SSWICH coupled with the TOPICA antenna code were able to reproduce the difference between the two FS designs and part of the spatial pattern of heat loads and Langmuir probe floating potential. The poloidal pattern is a reliable result that mainly depends on the electrical design of the antenna while the radial pattern is on the contrary highly sensitive to loosely constrained parameters such as perpendicular conductivity that generates a DC current circulation from the private region inside the antenna limiters to the free scrape off layer outside these limiters. Moreover, the cantilevered bars seem to be the element in the screen design that enhanced the plasma potential.

  9. Fractional charge and spin errors in self-consistent Green's function theory

    NASA Astrophysics Data System (ADS)

    Phillips, Jordan J.; Kananenka, Alexei A.; Zgid, Dominika

    2015-05-01

    We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.

  10. Quantum rearrangement and self-consistent BCS-BEC crossover thermodynamics

    SciTech Connect

    Chen Jisheng; Li Jiarong; Wang Yanping; Cheng Chuanming

    2007-09-15

    Based on previous works, analytical calculational procedures for dealing with the strongly interacting fermion ground state are further developed through a medium-dependent potential in terms of the Bethe-Peierls contact interaction model. The methods are exact in the unitary limit regime and they lead to self-consistent equations analogous to the Hartree ones. The single particle energy spectrum rearrangement effects on the thermodynamics due to the Hugenholtz-van Hove theorem constraint are addressed. These effects lead to an additional instantaneous correlation potential contribution to the system physical chemical potential and pressure, i.e., equation of state, in order to enforce the classical thermodynamic consistency. The Dyson-Schwinger equations represent implicitly the various Bethe-Goldstone expansion ones. In a thermodynamically self-consistent way, the universal dimensionless factor is analytically calculated to be {xi}=(4/9), which defines the ratio of the unitary fermions energy density to that of the ideal noninteracting ones at T=0.

  11. Calculating gravitationally self-consistent sea level changes driven by dynamic topography

    NASA Astrophysics Data System (ADS)

    Austermann, J.; Mitrovica, J. X.

    2015-12-01

    We present a generalized formalism for computing gravitationally self-consistent sea level changes driven by the combined effects of dynamic topography, geoid perturbations due to mantle convection, ice mass fluctuations and sediment redistribution on a deforming Earth. Our mathematical treatment conserves mass of the surface (ice plus ocean) load and the solid Earth. Moreover, it takes precise account of shoreline migration and the associated ocean loading. The new formalism avoids a variety of approximations adopted in previous models of sea level change driven by dynamic topography, including the assumption that a spatially fixed isostatic amplification of `air-loaded' dynamic topography accurately accounts for ocean loading effects. While our approach is valid for Earth models of arbitrary complexity, we present numerical results for a set of simple cases in which a pattern of dynamic topography is imposed, the response to surface mass loading assumes that Earth structure varies only with depth and that isostatic equilibrium is maintained at all times. These calculations, involving fluid Love number theory, indicate that the largest errors in previous predictions of sea level change driven by dynamic topography occur in regions of shoreline migration, and thus in the vicinity of most geological markers of ancient sea level. We conclude that a gravitationally self-consistent treatment of long-term sea level change is necessary in any effort to use such geological markers to estimate ancient ice volumes.

  12. Self-consistent theory of nanodomain formation on non-polar surfaces of ferroelectrics

    DOE PAGESBeta

    Morozovska, Anna N.; Obukhovskii, Vyacheslav; Fomichov, Evhen; Varenyk, O. V.; Shur, Vladimir Ya.; Kalinin, Sergei V.; Eliseev, E. A.

    2016-04-28

    We propose a self-consistent theoretical approach capable of describing the features of the anisotropic nanodomain formation induced by a strongly inhomogeneous electric field of a charged scanning probe microscopy tip on nonpolar cuts of ferroelectrics. We obtained that a threshold field, previously regarded as an isotropic parameter, is an anisotropic function that is specified from the polar properties and lattice pinning anisotropy of a given ferroelectric in a self-consistent way. The proposed method for the calculation of the anisotropic threshold field is not material specific, thus the field should be anisotropic in all ferroelectrics with the spontaneous polarization anisotropy alongmore » the main crystallographic directions. The most evident examples are uniaxial ferroelectrics, layered ferroelectric perovskites, and low-symmetry incommensurate ferroelectrics. Obtained results quantitatively describe the differences at several times in the nanodomain length experimentally observed on X and Y cuts of LiNbO3 and can give insight into the anisotropic dynamics of nanoscale polarization reversal in strongly inhomogeneous electric fields.« less

  13. Microwave air plasmas in capillaries at low pressure I. Self-consistent modeling

    NASA Astrophysics Data System (ADS)

    Coche, P.; Guerra, V.; Alves, L. L.

    2016-06-01

    This work presents the self-consistent modeling of micro-plasmas generated in dry air using microwaves (2.45 GHz excitation frequency), within capillaries (<1 mm inner radius) at low pressure (300 Pa). The model couples the system of rate balance equations for the most relevant neutral and charged species of the plasma to the homogeneous electron Boltzmann equation. The maintenance electric field is self-consistently calculated adopting a transport theory for low to intermediate pressures, taking into account the presence of O‑ ions in addition to several positive ions, the dominant species being O{}2+ , NO+ and O+ . The low-pressure small-radius conditions considered yield very-intense reduced electric fields (∼600–1500 Td), coherent with species losses controlled by transport and wall recombination, and kinetic mechanisms strongly dependent on electron-impact collisions. The charged-particle transport losses are strongly influenced by the presence of the negative ion, despite its low-density (∼10% of the electron density). For electron densities in the range (1–≤ft. 4\\right)× {{10}12} cm‑3, the system exhibits high dissociation degrees for O2 (∼20–70%, depending on the working conditions, in contrast with the  ∼0.1% dissociation obtained for N2), a high concentration of O2(a) (∼1014 cm‑3) and NO(X) (5× {{10}14} cm‑3) and low ozone production (<{{10}-3}% ).

  14. Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Distasio, Robert A., Jr.; Ambrosetti, Alberto; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre

    2015-03-01

    Ubiquitous long-range van der Waals (vdW) interactions play a fundamental role in the structure and stability of a wide range of systems. Within the DFT framework, the vdW energy represents a crucial, but tiny part of the total energy, hence its influence on the electronic density, n (r) , and electronic properties is typically assumed to be rather small. Here, we address this question via a fully self-consistent (SC) implementation of the interatomic Tkatchenko-Scheffler vdW functional and its extension to surfaces. Self-consistency leads to large changes in the binding energies and electrostatic moments of highly polarizable alkali metal dimers. For some metal surfaces, vdW interactions increase dipole moments and induce non-trivial charge rearrangements, leading to visible changes in the metal workfunctions. Similar behavior is observed for molecules adsorbed on metals. Our study reveals a non-trivial connection between electrostatics and long-range electron correlation effects.

  15. Radio-frequency sheaths physics: Experimental characterization on Tore Supra and related self-consistent modeling

    NASA Astrophysics Data System (ADS)

    Jacquot, Jonathan; Milanesio, Daniele; Colas, Laurent; Corre, Yann; Goniche, Marc; Gunn, Jamie; Heuraux, Stéphane; Kubic, Martin

    2014-02-01

    During the 2011 experimental campaign, one of the three ion cyclotron resonance heating (ICRH) antennas in the Tore Supra (TS) tokamak was equipped with a new type of Faraday screen (FS). The new design aimed at minimizing RF sheaths as well as increasing the heat exhaust capability of the actively cooled screen. It proved to be inefficient for attenuating the RF-sheaths on the screen itself on the contrary to the heat exhaust concept that allowed operation despite higher heat fluxes on the antenna. In parallel, a new approach has been proposed to model self-consistently RF sheaths: the SSWICH (Self-consistent Sheaths and Waves for IC Heating) code. Simulations results from SSWICH coupled with the TOPICA antenna code were able to reproduce the difference between the two FS designs and part of the spatial pattern of heat loads and floating potential. The poloidal pattern is a reliable result that mainly depends on the electrical design of the antenna while the radial pattern is on the contrary highly sensitive to loosely constrained parameters such as perpendicular conductivity that generates a DC current circulation from the the private region inside the antenna limiters to the free SOL outside these limiters. Moreover the cantilevered bars seem to be the element in the design of the new screen that enhanced RF sheaths.

  16. Fractional charge and spin errors in self-consistent Green’s function theory

    SciTech Connect

    Phillips, Jordan J. Kananenka, Alexei A.; Zgid, Dominika

    2015-05-21

    We examine fractional charge and spin errors in self-consistent Green’s function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.

  17. Self-consistent phonon theory of the crystallization and elasticity of attractive hard spheres.

    PubMed

    Shin, Homin; Schweizer, Kenneth S

    2013-02-28

    We propose an Einstein-solid, self-consistent phonon theory for the crystal phase of hard spheres that interact via short-range attractions. The approach is first tested against the known behavior of hard spheres, and then applied to homogeneous particles that interact via short-range square well attractions and the Baxter adhesive hard sphere model. Given the crystal symmetry, packing fraction, and strength and range of attractive interactions, an effective harmonic potential experienced by a particle confined to its Wigner-Seitz cell and corresponding mean square vibrational amplitude are self-consistently calculated. The crystal free energy is then computed and, using separate information about the fluid phase free energy, phase diagrams constructed, including a first-order solid-solid phase transition and its associated critical point. The simple theory qualitatively captures all the many distinctive features of the phase diagram (critical and triple point, crystal-fluid re-entrancy, low-density coexistence curve) as a function of attraction range, and overall is in good semi-quantitative agreement with simulation. Knowledge of the particle localization length allows the crystal shear modulus to be estimated based on elementary ideas. Excellent predictions are obtained for the hard sphere crystal. Expanded and condensed face-centered cubic crystals are found to have qualitatively different elastic responses to varying attraction strength or temperature. As temperature increases, the expanded entropic solid stiffens, while the energy-controlled, fully-bonded dense solid softens. PMID:23464163

  18. Kinetic theory of protein filament growth: Self-consistent methods and perturbative techniques

    NASA Astrophysics Data System (ADS)

    Michaels, Thomas C. T.; Knowles, Tuomas P. J.

    2015-12-01

    Filamentous protein structures are of high relevance for the normal functioning of the cell, where they provide the structural component for the cytoskeleton, but are also implicated in the pathogenesis of many disease states. The self-assembly of these supra-molecular structures from monomeric proteins has been studied extensively in the past 50 years and much interest has focused on elucidating the microscopic events that drive linear growth phenomena in a biological setting. Master equations have proven to be particularly fruitful in this context, allowing specific assembly mechanisms to be linked directly to experimental observations of filamentous growth. Recently, these approaches have increasingly been applied to aberrant protein polymerization, elucidating potential implications for controlling or combating the formation of pathological filamentous structures. This article reviews recent theoretical advances in the field of filamentous growth phenomena through the use of the master-equation formalism. We use perturbation and self-consistent methods for obtaining analytical solutions to the rate equations describing fibrillar growth and show how the resulting closed-form expressions can be used to shed light on the general physical laws underlying this complex phenomenon. We also present a connection between the underlying ideas of the self-consistent analysis of filamentous growth and the perturbative renormalization group.

  19. Self-consistent calculation of hyperfine fields and adiabatic potential of impurities in iron

    NASA Astrophysics Data System (ADS)

    Kanamori, Junjiro; Akai, Hisazumi; Akai, Masako

    1984-01-01

    Hyperfine fields of impurities of the atomic number Z=1 56 at the substitutional site and those of light impurities of Z=1 9 at the interstitial sites in ferromagnetic iron are calculated by the KKR method adapted to the system containing a single impurity atom. The potential of the impurity atom is determined self-consistently by use of the local spin density functional formalism. The results for nonmagnetic sp valence impurities agree with those of the previous nonself-consistent calculation by Katayama-Yoshida, Terakura and Kanamori except for a few cases, confirming their theory of the systematic variation of hyperfine fields. The calculation for magnetic impurities of transition elements is presented for the first time in this paper. The calculations mentioned so far assume that impurities are situated at the center of each site. For the purpose of discussing the stability of the impurity positions, the change of the adiabatic potential due to displacements from the center is calculated by carrying out similar self-consistent calculations for off-center impurity positions. It is concluded that positive muon and some light impurities including boron will be displaced from the center when trapped in a vacancy.

  20. Application of self-consistent field theory to self-assembled bilayer membranes

    NASA Astrophysics Data System (ADS)

    Zhang, Ping-Wen; Shi, An-Chang

    2015-12-01

    Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes. Project supported by the National Natural Science Foundation of China (Grant Nos. 11421101 and 21274005) and the Natural Sciences and Engineering Research Council (NSERC) of Canada.

  1. A Self Consistent Multiprocessor Space Charge Algorithm that is Almost Embarrassingly Parallel

    SciTech Connect

    Edward Nissen, B. Erdelyi, S.L. Manikonda

    2012-07-01

    We present a space charge code that is self consistent, massively parallelizeable, and requires very little communication between computer nodes; making the calculation almost embarrassingly parallel. This method is implemented in the code COSY Infinity where the differential algebras used in this code are important to the algorithm's proper functioning. The method works by calculating the self consistent space charge distribution using the statistical moments of the test particles, and converting them into polynomial series coefficients. These coefficients are combined with differential algebraic integrals to form the potential, and electric fields. The result is a map which contains the effects of space charge. This method allows for massive parallelization since its statistics based solver doesn't require any binning of particles, and only requires a vector containing the partial sums of the statistical moments for the different nodes to be passed. All other calculations are done independently. The resulting maps can be used to analyze the system using normal form analysis, as well as advance particles in numbers and at speeds that were previously impossible.

  2. Transcorrelated Self-consistent Calculation with Variational Monte Carlo Method for Electronic Systems

    NASA Astrophysics Data System (ADS)

    Umezawa, Naoto; Tsuneyuki, Shinji

    2002-03-01

    We will present a new approach to calculate the electronic states of the strongly correlated systems. Our calculation is based on the transcorrelated method given by Boys and Handy, in which the eigen problem of the original Hamiltonian is transformed to an identical eigen problem of an effective Hamiltonian. The effective Hamiltonian is constructed from the original Hamiltonian multiplied by a Jastrow function representing the correlation effect from the right side and by the inverse of the Jastrow function from the left side. A single Slater determinant is assumed as a trial wave function and both of the Slater determinant and the Jastrow function are optimized in order to satisfy the eigen equation of the effective Hamiltonian as thoroughly as possible. One-body wave functions are determined by solving a set of Hartree-Fock-like self-consistent field equations, which contain a spin-dependent effective electron-electron interaction. Further, the parameters in the Jastrow function are optimized by a variational Monte Carlo (VMC) calculation. These two optimizations are implemented self-consistently, and we find that the converged ground state energies of the two-electron systems (H^-,He,Li^+,Be^2+,H_2) are much better described than by the usual VMC calculation utilizing Hartree-Fock orbitals for the Slater determinant.

  3. The multi-configuration self-consistent field method within a polarizable embedded framework

    NASA Astrophysics Data System (ADS)

    Hedegârd, Erik Donovan; List, Nanna H.; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob

    2013-07-01

    We present a detailed derivation of Multi-Configuration Self-Consistent Field (MCSCF) optimization and linear response equations within the polarizable embedding scheme: PE-MCSCF. The MCSCF model enables a proper description of multiconfigurational effects in reaction paths, spin systems, excited states, and other properties which cannot be described adequately with current implementations of polarizable embedding in density functional or coupled cluster theories. In the PE-MCSCF scheme the environment surrounding the central quantum mechanical system is represented by distributed multipole moments and anisotropic dipole-dipole polarizabilities. The PE-MCSCF model has been implemented in DALTON. As a preliminary application, the low lying valence states of acetone and uracil in water has been calculated using Complete Active Space Self-Consistent Field (CASSCF) wave functions. The dynamics of the water environment have been simulated using a series of snapshots generated from classical Molecular Dynamics. The calculated shifts from gas-phase to water display between good and excellent correlation with experiment and previous calculations. As an illustration of another area of potential applications we present calculations of electronic transitions in the transition metal complex, [Fe(NO)(CN)5]2 - in a micro-solvated environment. This system is highly multiconfigurational and the influence of solvation is significant.

  4. Properties of quark matter in a new quasiparticle model with QCD running coupling

    NASA Astrophysics Data System (ADS)

    Lu, ZhenYan; Peng, GuangXiong; Xu, JianFeng; Zhang, ShiPeng

    2016-06-01

    The running of the QCD coupling in the effective mass causes thermodynamic inconsistency problem in the conventional quasiparticle model. We provide a novel treatment which removes the inconsistency by an effective bag constant. The chemical potential dependence of the renormalization subtraction point is constrained by the Cauchy condition in the chemical potential space. The stability and microscopic properties of strange quark matter are then studied within the completely self-consistent quasiparticle model, and the obtained equation of state of quark matter is applied to the investigation of strange stars. It is found that our improved model can describe well compact stars with mass about two times the solar mass, which indicates that such massive compact stars could be strange stars.

  5. Impurity effects in quasiparticle spectrum of high-Tc superconductors (Review Article)

    NASA Astrophysics Data System (ADS)

    Pogorelov, Yu. G.; Santos, M. C.; Loktev, V. M.

    2011-08-01

    The revision is made of Green function methods that describe the dynamics of electronic quasiparticles in disordered superconducting systems with d-wave symmetry of order parameter. Various types of impurity perturbations are analyzed within the simplest T-matrix approximation. The extension of the common self-consistent T-matrix approximation (SCTMA) to the so-called group expansions in clusters of interacting impurity centers is discussed and hence the validity criteria for SCTMA are established. A special attention is paid to the formation of impurity resonance states and localized states near the characteristic points of energy spectrum, corresponding to nodal points on the Fermi surface.

  6. Self-consistent Model of Magnetospheric Electric Field, RC and EMIC Waves

    NASA Technical Reports Server (NTRS)

    Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.

    2007-01-01

    Electromagnetic ion cyclotron (EMIC) waves are an important magnetospheric emission, which is excited near the magnetic equator with frequencies below the proton gyro-frequency. The source of bee energy for wave growth is provided by temperature anisotropy of ring current (RC) ions, which develops naturally during inward convection from the plasma sheet These waves strongly affect the dynamic s of resonant RC ions, thermal electrons and ions, and the outer radiation belt relativistic electrons, leading to non-adiabatic particle heating and/or pitch-angle scattering and loss to the atmosphere. The rate of ion and electron scattering/heating is strongly controlled by the Wave power spectral and spatial distributions, but unfortunately, the currently available observational information regarding EMIC wave power spectral density is poor. So combinations of reliable data and theoretical models should be utilized in order to obtain the power spectral density of EMIC waves over the entire magnetosphere throughout the different storm phases. In this study, we present the simulation results, which are based on two coupled RC models that our group has developed. The first model deals with the large-scale magnetosphere-ionosphere electrodynamic coupling, and provides a self-consistent description of RC ions/electrons and the magnetospheric electric field. The second model is based on a coupled system of two kinetic equations, one equation describes the RC ion dynamics and another equation describes the power spectral density evolution of EMIC waves, and self-consistently treats a micro-scale electrodynamic coupling of RC and EMIC waves. So far, these two models have been applied independently. However, the large-scale magnetosphere-ionosphere electrodynamics controls the convective patterns of both the RC ions and plasmasphere altering conditions for EMIC wave-particle interaction. In turn, the wave induced RC precipitation Changes the local field-aligned current

  7. Self-consistent multidimensional electron kinetic model for inductively coupled plasma sources

    NASA Astrophysics Data System (ADS)

    Dai, Fa Foster

    Inductively coupled plasma (ICP) sources have received increasing interest in microelectronics fabrication and lighting industry. In 2-D configuration space (r, z) and 2-D velocity domain (νθ,νz), a self- consistent electron kinetic analytic model is developed for various ICP sources. The electromagnetic (EM) model is established based on modal analysis, while the kinetic analysis gives the perturbed Maxwellian distribution of electrons by solving Boltzmann-Vlasov equation. The self- consistent algorithm combines the EM model and the kinetic analysis by updating their results consistently until the solution converges. The closed-form solutions in the analytical model provide rigorous and fast computing for the EM fields and the electron kinetic behavior. The kinetic analysis shows that the RF energy in an ICP source is extracted by a collisionless dissipation mechanism, if the electron thermovelocity is close to the RF phase velocities. A criterion for collisionless damping is thus given based on the analytic solutions. To achieve uniformly distributed plasma for plasma processing, we propose a novel discharge structure with both planar and vertical coil excitations. The theoretical results demonstrate improved uniformity for the excited azimuthal E-field in the chamber. Non-monotonic spatial decay in electric field and space current distributions was recently observed in weakly- collisional plasmas. The anomalous skin effect is found to be responsible for this phenomenon. The proposed model successfully models the non-monotonic spatial decay effect and achieves good agreements with the measurements for different applied RF powers. The proposed analytical model is compared with other theoretical models and different experimental measurements. The developed model is also applied to two kinds of ICP discharges used for electrodeless light sources. One structure uses a vertical internal coil antenna to excite plasmas and another has a metal shield to prevent the

  8. Self-Consistent Multiscale Theory of Internal Wave, Mean-Flow Interactions

    SciTech Connect

    Holm, D.D.; Aceves, A.; Allen, J.S.; Alber, M.; Camassa, R.; Cendra, H.; Chen, S.; Duan, J.; Fabijonas, B.; Foias, C.; Fringer, O.; Gent, P.R.; Jordan, R.; Kouranbaeva, S.; Kovacic, G.; Levermore, C.D.; Lythe, G.; Lifschitz, A.; Marsden, J.E.; Margolin, L.; Newberger, P.; Olson, E.; Ratiu, T.; Shkoller, S.; Timofeyev, I.; Titi, E.S.; Wynn, S.

    1999-06-03

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The research reported here produced new effective ways to solve multiscale problems in nonlinear fluid dynamics, such as turbulent flow and global ocean circulation. This was accomplished by first developing new methods for averaging over random or rapidly varying phases in nonlinear systems at multiple scales. We then used these methods to derive new equations for analyzing the mean behavior of fluctuation processes coupled self consistently to nonlinear fluid dynamics. This project extends a technology base relevant to a variety of multiscale problems in fluid dynamics of interest to the Laboratory and applies this technology to those problems. The project's theoretical and mathematical developments also help advance our understanding of the scientific principles underlying the control of complex behavior in fluid dynamical systems with strong spatial and temporal internal variability.

  9. Self-consistent description of spin-phonon dynamics in ferromagnets

    NASA Astrophysics Data System (ADS)

    Nieves, P.; Serantes, D.; Chubykalo-Fesenko, O.

    2016-07-01

    Several recently reported exciting phenomena such as spin caloritronics or ultrafast laser-induced spin dynamics involve the action of temperature on spin dynamics. However, the inverse effect of magnetization dynamics on temperature change is very frequently ignored. Based on the density matrix approach, in this work we derive a self-consistent model for describing the magnetization and phonon temperature dynamics in ferromagnets in the framework of the quantum Landau-Lifshitz-Bloch equation. We explore potential applicability of our approach for two cases, inspired by magnetocaloric effect and magnetic fluid hyperthermia. In the first case, the spin-phonon dynamics is governed by the longitudinal relaxation in bulk systems close to the Curie temperature; while in the second case it is described by the transverse relaxation during the hysteresis cycle of individual nanoparticles well below the Curie temperature.

  10. Self-consistent inclusion of classical large-angle Coulomb collisions in plasma Monte Carlo simulations

    SciTech Connect

    Turrell, A.E. Sherlock, M.; Rose, S.J.

    2015-10-15

    Large-angle Coulomb collisions allow for the exchange of a significant proportion of the energy of a particle in a single collision, but are not included in models of plasmas based on fluids, the Vlasov–Fokker–Planck equation, or currently available plasma Monte Carlo techniques. Their unique effects include the creation of fast ‘knock-on’ ions, which may be more likely to undergo certain reactions, and distortions to ion distribution functions relative to what is predicted by small-angle collision only theories. We present a computational method which uses Monte Carlo techniques to include the effects of large-angle Coulomb collisions in plasmas and which self-consistently evolves distribution functions according to the creation of knock-on ions of any generation. The method is used to demonstrate ion distribution function distortions in an inertial confinement fusion (ICF) relevant scenario of the slowing of fusion products.

  11. Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

    NASA Astrophysics Data System (ADS)

    Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Morikawa, Yoshitada

    2016-06-01

    The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and tight-bridge (TB) structures, are calculated with several vdW-DFs at saturation coverage. Our results show that recently proposed vdW-DFs with high accuracy all prefer TB to BF, in accord with more accurate calculations based on exact exchange and correlation within the random-phase approximation. Detailed analyses reveal the important roles played by the molecule-surface interaction and molecular deformation upon adsorption, and we suggest that their precise description is a prerequisite for accurate prediction of the most stable adsorption structure of organic molecules on semiconductor surfaces.

  12. Dynamic Self-Consistent Field Theory of Inhomogeneous Complex Fluids Under Shear

    NASA Astrophysics Data System (ADS)

    Mihajlovic, Maja; Lo, Tak Shing; Shnidman, Yitzhak

    2003-03-01

    Understanding and predicting the interplay between morphology and rheology of sheared, inhomogeneous, complex fluids is of great importance. Yet modeling of such phenomena is in its infancy. We have developed a novel dynamic self-consistent field (DSCF) theory that makes possible detailed computational study of such phenomena. Our DSCF theory couples the time evolution of chain conformation statistics with probabilistic transport equations for volume fractions and momenta, based on local conservation laws formulated on a segmental scale. To generate chain conformation statistics, we are using a modification of the lattice random walk formalism of Scheutjens and Fleer. Their static SCF theory is limited to equilibrium systems, since probability distributions are obtained by free energy minimization, assuming isotropic Gaussian chain conformations. In contrast, our DSCF approach accounts for explicit time evolution of the segmental and (anisotropic) stepping probabilities used for generating chain conformations. We will present highlights of DSCF studies of a variety of inhomogenous fluids containing homopolymers, block copolymers and nanoparticles.

  13. A new constraint DFT technique for self-consistent determination of U values

    NASA Astrophysics Data System (ADS)

    Hamada, Tomoyuki; Ohno, Takahisa

    A new constraint density functional (DFT) technique workable in combination with the projector augmented wave (PAW) and pseudoptential (PP) methods was developed. This technique calculates the effective on-site-interaction parameter, Ueff , of correlated electrons of materials, self-consistently, by using the DFT +U method. The Ueff determined by this technique has a clear physical meaning in that it determines the electronic structures of strongly correlated electronic systems (SCESs) andvice versa. The technique was used to determine the Ueff of correlated electrons of hexagonal neodymium sesquioxide (h-Nd2O3) and orthorhombic iron oxide (o-FeO) in the antiferromagnetic states, and it was shown to be effective for this purpose. The newly developed constraint DFT technique enables first principles DFT +U PAW and PP calculations of SCESs free from any empirical parameters, which are more reliable than the DFT +U PAW and PP calculations of them using empirical Ueffs. Hatoyama, Saitama, 350-0395, Japan.

  14. Simultaneous determination of electron beam profile and material response using self-consistent iterative method

    NASA Astrophysics Data System (ADS)

    Kandel, Yudhishthir; Denbeaux, Gregory

    2016-08-01

    We develop a novel iterative method to accurately measure electron beam shape (current density distribution) and monotonic material response as a function of position. A common method is to scan an electron beam across a knife edge along many angles to give an approximate measure of the beam profile, however such scans are not easy to obtain in all systems. The present work uses only an electron beam and multiple exposed regions of a thin film of photoresist to measure the complete beam profile for any beam shape, where the material response is characterized externally. This simplifies the setup of new experimental tools. We solve for self-consistent photoresist thickness loss response to dose and the electron beam profile simultaneously by optimizing a novel functional iteratively. We also show the successful implementation of the method in a real world data set corrupted by noise and other experimental variabilities.

  15. Beyond Poisson–Boltzmann: fluctuations and fluid structure in a self-consistent theory

    NASA Astrophysics Data System (ADS)

    Buyukdagli, S.; Blossey, R.

    2016-09-01

    Poisson–Boltzmann (PB) theory is the classic approach to soft matter electrostatics and has been applied to numerous physical chemistry and biophysics problems. Its essential limitations are in its neglect of correlation effects and fluid structure. Recently, several theoretical insights have allowed the formulation of approaches that go beyond PB theory in a systematic way. In this topical review, we provide an update on the developments achieved in the self-consistent formulations of correlation-corrected Poisson–Boltzmann theory. We introduce a corresponding system of coupled non-linear equations for both continuum electrostatics with a uniform dielectric constant, and a structured solvent—a dipolar Coulomb fluid—including non-local effects. While the approach is only approximate and also limited to corrections in the so-called weak fluctuation regime, it allows us to include physically relevant effects, as we show for a range of applications of these equations.

  16. A self-consistent particle model for the simulation of RF glow discharges

    SciTech Connect

    Trombley, H.W.; Terry, F.L. Jr.; Elta, M.E. . Dept. of Electrical Engineering and Computer Science)

    1991-04-01

    This paper reports on a self-consistent particle model of an argon RF glow discharge that has been developed. Electric field and charged-particle density profiles determined from simulations with the RF glow discharge model are consistent with results obtained from continuum models. The average ion energy is found to vary greatly between the bulk of the discharge and sheaths, contrary to the assumption that the ion energy is uniform, as is assumed in some continuum models. The accuracy of the particle cross sections and collision representation used in the model is verified with a simplified dc model which calculates swarm parameters. Electron swarm parameters determined with this model are in excellent agreement with experimental data taken from the literature.

  17. Self-consistent simulation of CdTe solar cells with active defects

    SciTech Connect

    Brinkman, Daniel; Guo, Da; Akis, Richard; Ringhofer, Christian; Sankin, Igor; Fang, Tian; Vasileska, Dragica

    2015-07-21

    We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Lastly, we will give numerical results comparing our results to known 1D simulations to demonstrate the accuracy of the solver and then show results unique to the 2D case.

  18. Beyond Poisson-Boltzmann: fluctuations and fluid structure in a self-consistent theory.

    PubMed

    Buyukdagli, S; Blossey, R

    2016-09-01

    Poisson-Boltzmann (PB) theory is the classic approach to soft matter electrostatics and has been applied to numerous physical chemistry and biophysics problems. Its essential limitations are in its neglect of correlation effects and fluid structure. Recently, several theoretical insights have allowed the formulation of approaches that go beyond PB theory in a systematic way. In this topical review, we provide an update on the developments achieved in the self-consistent formulations of correlation-corrected Poisson-Boltzmann theory. We introduce a corresponding system of coupled non-linear equations for both continuum electrostatics with a uniform dielectric constant, and a structured solvent-a dipolar Coulomb fluid-including non-local effects. While the approach is only approximate and also limited to corrections in the so-called weak fluctuation regime, it allows us to include physically relevant effects, as we show for a range of applications of these equations. PMID:27357125

  19. Phase diagram of rod-coil diblock copolymer melts by self-consistent field theory

    NASA Astrophysics Data System (ADS)

    Yan, Dadong; Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua; Chen, Jeff

    A unified phase diagram is presented for rod-coil diblock copolymer melts in the isotropic phase regime as a function of the asymmetric parameter. The study is based on free-energy calculation, which incorporates three-dimensional spatial variations of the volume fraction with angular dependence. The wormlike-chain model is used in a self-consistent field treatment. Body-centered cubic, A15, hexagonal, gyroid, and lamellar structures where the rod segments are packed inside the convex rod-coil interface are found stable. As the conformational asymmetric parameter increases, the A15 phase region expands and the gyroid phase region reduces. The stability of the structures is analyzed by concepts such as packing frustration, spinodal limit, and interfacial curvature.

  20. Self-consistent-field studies of core-level shifts in ionic crystals: LiF

    SciTech Connect

    Broughton, J.Q.; Bagus, P.S.

    1984-10-15

    Restricted-Hartree-Fock, self-consistent-field calculations have been performed for the ground and ionic states of clusters of lithium and fluorine atoms. These clusters are appropriately charged to represent an Li/sup +/F/sup -/ ionic crystal and point charges are used to represent the Madelung field due to ions not explicitly included in the cluster. Factors giving rise to core- and valence-level binding-energy shifts have been examined and separated into compressional, relaxational, and effective Madelung contributions. Many tests of ionicity are shown to be well satisfied, although this is often caused by fortuitous cancellations. Extra-ionic relaxation energies on both the cation and anion are shown to be small, and shakeup probabilities are calculated.

  1. Self-consistent simulation of CdTe solar cells with active defects

    SciTech Connect

    Brinkman, Daniel; Ringhofer, Christian; Guo, Da; Akis, Richard; Vasileska, Dragica; Sankin, Igor; Fang, Tian

    2015-07-21

    We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Finally, we will give numerical results comparing our results to known 1D simulations to demonstrate the accuracy of the solver and then show results unique to the 2D case.

  2. Occupation numbers of spherical orbits in self-consistent beyond-mean-field methods

    NASA Astrophysics Data System (ADS)

    Rodríguez, Tomás R.; Poves, Alfredo; Nowacki, Frédéric

    2016-05-01

    We present a method to compute the number of particles occupying spherical single-particle (SSP) levels within the energy density functional (EDF) framework. These SSP levels are defined for each nucleus by performing self-consistent mean-field calculations. The nuclear many-body states, in which the occupation numbers are evaluated, are obtained with a symmetry conserving configuration mixing (SCCM) method based on the Gogny EDF. The method allows a closer comparison between EDF and shell model with configuration mixing in large valence spaces (SM-CI) results, and can serve as a guidance to define physically sound valence spaces for SM-CI calculations. As a first application of the method, we analyze the onset of deformation in neutron-rich N =40 isotones and the role of the SSP levels around this harmonic oscillator magic number, with particular emphasis in the structure of 64Cr.

  3. Self-consistent description of electrokinetic phenomena in particle-based simulations

    NASA Astrophysics Data System (ADS)

    Hernández-Ortiz, Juan P.; de Pablo, Juan J.

    2015-07-01

    A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. The method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.

  4. Optical absorption of dilute nitride alloys using self-consistent Green's function method

    NASA Astrophysics Data System (ADS)

    Seifikar, Masoud; O'Reilly, Eoin P.; Fahy, Stephen

    2014-01-01

    We have calculated the optical absorption for InGaNAs and GaNSb using the band anticrossing (BAC) model and a self-consistent Green's function (SCGF) method. In the BAC model, we include the interaction of isolated and pair N levels with the host matrix conduction and valence bands. In the SCGF approach, we include a full distribution of N states, with non-parabolic conduction and light-hole bands, and parabolic heavy-hole and spin-split-off bands. The comparison with experiments shows that the first model accounts for many features of the absorption spectrum in InGaNAs; including the full distribution of N states improves this agreement. Our calculated absorption spectra for GaNSb alloys predict the band edges correctly but show more features than are seen experimentally. This suggests the presence of more disorder in GaNSb alloys in comparison with InGaNAs.

  5. Onsets of hierarchy truncation and self-consistent Born approximation with quantum mechanics prescriptions invariance

    NASA Astrophysics Data System (ADS)

    Zhang, Hou-Dao; Yan, YiJing

    2015-12-01

    The issue of efficient hierarchy truncation is related to many approximate theories. In this paper, we revisit this issue from both the numerical efficiency and quantum mechanics prescription invariance aspects. The latter requires that the truncation approximation made in Schrödinger picture, such as the quantum master equations and their self-consistent-Born-approximation improvements, should be transferable to their Heisenberg-picture correspondences, without further approximations. We address this issue with the dissipaton equation of motion (DEOM), which is a unique theory for the dynamics of not only reduced systems but also hybrid bath environments. We also highlight the DEOM theory is not only about how its dynamical variables evolve in time, but also the underlying dissipaton algebra. We demonstrate this unique feature of DEOM with model systems and report some intriguing nonlinear Fano interferences characteristics that are experimentally measurable.

  6. Non-perturbative and self-consistent models of neutron stars in R-squared gravity

    SciTech Connect

    Yazadjiev, Stoytcho S.; Doneva, Daniela D.; Kokkotas, Kostas D.; Staykov, Kalin V. E-mail: daniela.doneva@uni-tuebingen.de E-mail: kalin.v.staikov@gmail.com

    2014-06-01

    In the present paper we investigate non-perturbatively and self-consistently the structure of neutron stars in R-squared gravity by simultaneously solving the interior and exterior problem. The mass-radius relations are obtained for several equations of state and for wide range of the R-squared gravity parameter a. Even though the deviation from general relativity for nonzero values of a can be large, they are still comparable with the variations due to different modern realistic equations of state. That is why the current observations of the neutron star masses and radii alone can not put constraints on the value of the parameter a. We also compare our results with those obtained within the perturbative method and we discuss the differences between them.

  7. A self-consistent turbulence generated scenario for L-H transition. [Banana polarization currents

    SciTech Connect

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

    1992-10-01

    The turbulence-induced ion banana polarization current associated with steep ion temperature gradients is explored as a possible mechanism for generating poloidal momentum at the tokamak edge. In the light of a recently developed two-dimensional turbulence theory, one can obtain a simple closed expression relating this current (determined by turbulence levels) to the derivatives of the poloidal rotation speed. A self-consistent system, then, emerges, if we balance the turbulence-induced poloidal momentum with that dissipated by viscosity. Under suitable conditions this system may show a bifurcation controlled by a parameter dependent on temperature gradients. Both the bifurcation point, and the shear layer width are predicted for a prescribed flow in terms of a scale characterizing the nonlinearity of viscosity. The crucial relevance of the flow parity with the turbulence scenario is analyzed.

  8. Multifractality and quantum diffusion from self-consistent theory of localization

    SciTech Connect

    Suslov, I. M.

    2015-11-15

    Multifractal properties of wave functions in a disordered system can be derived from self-consistent theory of localization by Vollhardt and Wölfle. A diagrammatic interpretation of results allows to obtain all scaling relations used in numerical experiments. The arguments are given that the one-loop Wegner result for a space dimension d = 2 + ϵ is exact, so the multifractal spectrum is strictly parabolical. The σ-models are shown to be deficient at the four-loop level and the possible reasons of that are discussed. The extremely slow convergence to the thermodynamic limit is demonstrated. The open question on the relation between multifractality and a spatial dispersion of the diffusion coefficient D(ω, q) is resolved in the compromise manner due to ambiguity of the D(ω, q) definition. Comparison is made with the extensive numerical material.

  9. Self-Consistent Model for Planar Ferrite Growth in Fe-C-X Alloys

    NASA Astrophysics Data System (ADS)

    Zurob, H. S.; Panahi, D.; Hutchinson, C. R.; Brechet, Y.; Purdy, G. R.

    2013-08-01

    A self-consistent model for non-partitioning planar ferrite growth from alloyed austenite is presented. The model captures the evolution with time of interfacial contact conditions for substitutional and interstitial solutes. Substitutional element solute drag is evaluated in terms of the dissipation of free energy within the interface, and an estimate is provided for the rate of buildup of the alloying element "spike" in austenite. The transport of the alloying elements within the interface region is modeled using a discrete-jump model, while the bulk diffusion of C is treated using a standard continuum treatment. The model is validated against ferrite precipitation and decarburization kinetics in the Fe-Ni-C, Fe-Mn-C, and Fe-Mo-C systems.

  10. SELF-CONSISTENT LANGEVIN SIMULATION OF COULOMB COLLISIONS IN CHARGED-PARTICLE BEAMS

    SciTech Connect

    J. QIANG; R. RYNE; S. HABIB

    2000-05-01

    In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the friction and diffusion coefficients are computed from first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators.

  11. Experiments to validate self-consistent beam-gas-electron code

    NASA Astrophysics Data System (ADS)

    Molvik, A. W.; Sharp, W. M.; Kireeff Covo, M.; Cohen, R. H.; Friedman, A.; Lund, S. M.; Vay, J.-L.; Coleman, J. E.; Bieniosek, F. M.; Furman, M. A.; Roy, P. K.; Seidl, P. A.

    2007-11-01

    The WARP-POSINST model tracks beam ions and secondary particles (ions, electrons, gas molecules) in a self-consistent manner with techniques developed for heavy-ion fusion and e-cloud studies in high-intensity accelerators. We have developed simple experiments to exercise the code. Heavy-ion beams striking a surface cause gas desorption and electron emission, both of which can limit beam performance. Subsequent beam ions can ionize the gas, producing additional electrons. Two parallel plates, on either side of the beam and orthogonal to the end wall, are biased as a dipole: one grounded and the other biased to ± 10 kV. The electron current to a positive plate jumps to the electron emission value; then ramps slowly due to ionization of desorbed gas. This is a rigorous test of the particle dynamics of the model and constrains the secondary particle production coefficients.

  12. Rare transition event with self-consistent theory of large-amplitude collective motion

    SciTech Connect

    Tsumura, Kyosuke Maeda, Yoshitaka; Watanabe, Hiroyuki

    2015-06-15

    A numerical simulation method, based on Dang et al.’s self-consistent theory of large-amplitude collective motion, for rare transition events is presented. The method provides a one-dimensional pathway without knowledge of the final configuration, which includes a dynamical effect caused by not only a potential but also kinetic term. Although it is difficult to apply the molecular dynamics simulation to a narrow-gate potential, the method presented is applicable to the case. A toy model with a high-energy barrier and/or the narrow gate shows that while the Dang et al. treatment is unstable for a changing of model parameters, our method stable for it.

  13. Hybrid two-dimensional electron transport in self-consistent electromagnetic fields

    SciTech Connect

    Mason, R.J.; Cranfill, C.W.

    1986-02-01

    The paper outlines features of the implicit hybrid simulation code ANTHEM, which uniquely provides histories for the transport and deposition of suprathermal and thermal electrons in laser-produced plasmas. The code models two-dimensional electron transport through steep density gradients and across contiguous collisional and collisionless target regions with the plasma dynamics dominated by self-consistent EPSILON and BETA fields. ANTHEM employs separate Eulerian fluid ion and thermal electron treatments and models suprathermal electrons as either a third fluid or as a set of collisional particle-in-cell (PIC) particles. The authors outline new techniques required to obtain implicit electromagnetic fields in two spatial dimensions permitting time steps well in excess of the local plasma period. A new implicit scattering model is discussed. The utility of our approach is demonstrated with sample applications to collisional surface transport on foil targets.

  14. A self-consistent turbulence generated scenario for L-H transition

    SciTech Connect

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

    1992-10-01

    The turbulence-induced ion banana polarization current associated with steep ion temperature gradients is explored as a possible mechanism for generating poloidal momentum at the tokamak edge. In the light of a recently developed two-dimensional turbulence theory, one can obtain a simple closed expression relating this current (determined by turbulence levels) to the derivatives of the poloidal rotation speed. A self-consistent system, then, emerges, if we balance the turbulence-induced poloidal momentum with that dissipated by viscosity. Under suitable conditions this system may show a bifurcation controlled by a parameter dependent on temperature gradients. Both the bifurcation point, and the shear layer width are predicted for a prescribed flow in terms of a scale characterizing the nonlinearity of viscosity. The crucial relevance of the flow parity with the turbulence scenario is analyzed.

  15. Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

    PubMed

    Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

    2016-07-12

    A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion. PMID:27276688

  16. A thermodynamic self-consistent theory of asymmetric hard-core Yukawa mixtures.

    PubMed

    Pellicane, Giuseppe; Caccamo, Carlo

    2016-10-19

    We perform structural and thermodynamic calculations in the framework of the modified hypernetted chain (MHNC) integral equation closure to the Ornstein-Zernike equation for binary mixtures of size-different particles interacting with hard-core Yukawa pair potentials. We use the Percus-Yevick (PY) bridge functions of a binary mixture of hard-sphere (HSM) particles. The hard-sphere diameters of the PY bridge functions of the HSM system are adjusted so to achieve thermodynamic consistency between the virial and compressibility equations of state. We show the benefit of thermodynamic consistency by comparing the MHNC results with the available computer simulation data reported in the literature, and we demonstrate that the self-consistent thermodynamic theory provides a better reproduction of the simulation data over other microscopic theories. PMID:27545096

  17. Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function

    PubMed Central

    Hu, Xiangqian; Yang, Weitao

    2010-01-01

    Based on Pulay’s direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan–Hall (ARH) energy function, proposed recently by Høst and co-workers [J. Chem. Phys. 129, 124106 (2008)], is used as the object of minimization for obtaining the linear coefficients of Fock matrices within DIIS. This differs from the traditional DIIS of Pulay, which uses an object function derived from the commutator of the density and Fock matrices. Our results show that the present algorithm, abbreviated ADIIS, is more robust and efficient than the energy-DIIS (EDIIS) approach. In particular, several examples demonstrate that the combination of ADIIS and DIIS (“ADIIS+DIIS”) is highly reliable and efficient in accelerating SCF convergence. PMID:20136307

  18. Self-consistent calculation of Hubbard U parameters within linear-scaling DFT

    NASA Astrophysics Data System (ADS)

    Moynihan, Glenn; Teobaldi, Gilberto; O'Regan, David D.

    DFT+U has proven to be a computationally efficient method for correcting for the underestimation of electron localization effects, or for the absent derivative discontinuity, inherent in conventional density functionals. Invoking an approximate interpretation of DFT+U as a corrective penalty functional for the spurious curvature of the total-energy with respect to subspace occupancy, the Hubbard U parameter may be calculated, in which case DFT+U may be considered to be fully first-principles approach. We describe our approach for computing the Hubbard U and Hund's J parameters within ONETEP, a linear-scaling DFT code which comprises a complete DFT+U+J implementation including ionic forces and a flexible choice of population analyses. We discuss issues of charge preservation and self-consistency, and we demonstrate the capability of our method by means of numerical tests on the ground-state properties of selected molecules that present challenges for approximate DFT.

  19. Thermal structure of Venus upper atmosphere by a self-consistent ground-to-thermosphere GCM

    NASA Astrophysics Data System (ADS)

    Gilli, G.; Lebonnois, S.; Gonzalez-Galindo, F.; Lopez-Valverde, M. A.; Stolzenbach, A.; Lefevre, F.

    2015-10-01

    We present here the thermal structure of the upper atmosphere of Venus predicted by a full self-consistent Venus General Circulation Model (GCM). The Venus GCM developed at Laboratoire de Meteorologie Dynamique (LMD) [1] is currently operational up to 150 km and it is one of the leading models in the community. Recent improvements (i.e the inclusion of physical processes relevant in the upper atmosphere, the coupling with a photochemical model) contributed to a better understanding of the upper mesosphere/lower thermosphere of Venus. Our aim is to describe the role of radiative, photochemical and dynamical effects in the observed thermal structure of those upper layers,and to evaluate the impact of current parameterisations and theoretical uncertainties on the temperature fields. Several sensitivity tests will be performed to understand the data-model discrepancies and to improve the comparison.

  20. Self-consistent continuum random-phase approximation calculations with finite-range interactions

    SciTech Connect

    De Donno, V.; Co', G.; Anguiano, M.; Lallena, A. M.

    2011-04-15

    We present a technique that treats, without approximations, the continuum part of the excitation spectrum in random phase approximation calculations with finite-range interactions. The interaction used in Hartree-Fock calculations to generate the single-particle basis is also used in continuum random phase approximation calculations. We show results for electric dipole and quadrupole excitations in {sup 16}O, {sup 22}O, {sup 24}O, {sup 40}Ca, {sup 48}Ca, and {sup 52}Ca nuclei. We compare our results with those of the traditional discrete random phase approximation, with continuum independent-particle model results, and with results obtained by a phenomenological random phase approximation approach. We study the relevance of the continuum, of the residual interaction, and of the self-consistency. We also compare our results with the available total photoabsorption cross-section data.

  1. Transport enhancement and suppression in turbulent magnetic reconnection: A self-consistent turbulence model

    SciTech Connect

    Yokoi, N.; Higashimori, K.; Hoshino, M.

    2013-12-15

    Through the enhancement of transport, turbulence is expected to contribute to the fast reconnection. However, the effects of turbulence are not so straightforward. In addition to the enhancement of transport, turbulence under some environment shows effects that suppress the transport. In the presence of turbulent cross helicity, such dynamic balance between the transport enhancement and suppression occurs. As this result of dynamic balance, the region of effective enhanced magnetic diffusivity is confined to a narrow region, leading to the fast reconnection. In order to confirm this idea, a self-consistent turbulence model for the magnetic reconnection is proposed. With the aid of numerical simulations where turbulence effects are incorporated in a consistent manner through the turbulence model, the dynamic balance in the turbulence magnetic reconnection is confirmed.

  2. 3D self-consistent percolative model for networks of randomly aligned carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Colasanti, S.; Deep Bhatt, V.; Abdellah, A.; Lugli, P.

    2015-10-01

    A numerical percolative model for simulations of random networks of carbon nanotubes is presented. This algorithm takes into account the real 3D nature of these networks, allowing for a better understanding of their electrical properties. The nanotubes are modeled as non-rigid bendable cylinders with geometrical properties derived according to some statistical distributions inferred from the experiments. For the transport mechanisms we refer to the theory of one-dimensional ballistic channels which is based on the computation of the density of states. The behavior of the entire network is then simulated by coupling a SPICE program with an iterative algorithm that calculates self-consistently the electrostatic potential and the current flow in each node of the network. We performed several simulations on the resistivity of networks with different thicknesses and over different simulation domains. Our results confirm the percolative nature of the electrical transport, which are more pronounced in films close to their percolation threshold.

  3. Onsets of hierarchy truncation and self-consistent Born approximation with quantum mechanics prescriptions invariance.

    PubMed

    Zhang, Hou-Dao; Yan, YiJing

    2015-12-01

    The issue of efficient hierarchy truncation is related to many approximate theories. In this paper, we revisit this issue from both the numerical efficiency and quantum mechanics prescription invariance aspects. The latter requires that the truncation approximation made in Schrödinger picture, such as the quantum master equations and their self-consistent-Born-approximation improvements, should be transferable to their Heisenberg-picture correspondences, without further approximations. We address this issue with the dissipaton equation of motion (DEOM), which is a unique theory for the dynamics of not only reduced systems but also hybrid bath environments. We also highlight the DEOM theory is not only about how its dynamical variables evolve in time, but also the underlying dissipaton algebra. We demonstrate this unique feature of DEOM with model systems and report some intriguing nonlinear Fano interferences characteristics that are experimentally measurable. PMID:26646874

  4. Self-consistent formation of parallel electric fields in the auroral zone

    NASA Technical Reports Server (NTRS)

    Schriver, David; Ashour-Abdalla, Maha

    1993-01-01

    This paper presents results from a fully self-consistent kinetic particle simulation of the time-dependent formation of large scale parallel electric fields in the auroral zone. The results show that magnetic mirroring of the hot plasma that streams earthward from the magnetotail leads to a charge separation potential drop of many kilovolts, over an altitude range of a few thousand kilometers. Once the potential drop is formed, it remains relatively static and is maintained in time by the constant input of hot plasma from the tail; the parallel electric field accelerates ions away from Earth and ionospheric electrons towards the Earth. At altitudes above where the ions are mirror reflected and accelerated by the parallel electric field, low frequency waves are generated, possibly due to an ion/ion two-stream interaction.

  5. Phase Behavior of SIS'O Tetrablock Terpolymers: A Self-consistent Field Theory Study

    NASA Astrophysics Data System (ADS)

    Arora, Akash; Morse, David C.; Bates, Frank S.; Dorfman, Kevin D.

    Block copolymers with three or more blocks show richer phase behavior than diblock copolymers. In this work, we use self-consistent field theory (SCFT) to study the phase behavior of ABA' C type tetrablock terpolymers. In particular, we are motivated by experimental studies on poly(styrene- b-isoprene- b-styrene- b-ethylene oxide) (SIS'O) that report interesting phases such as core-shell spheres and cylinders, the Frank-Kasper σ phase, and the dodecagonal quasicrystalline morphology. We compare SCFT predictions to experimental results for SIS'O copolymers using values of the Flory-Huggins interaction parameters that are estimated from analysis of literature data on related systems.

  6. Self-consistent simulation of CdTe solar cells with active defects

    DOE PAGESBeta

    Brinkman, Daniel; Guo, Da; Akis, Richard; Ringhofer, Christian; Sankin, Igor; Fang, Tian; Vasileska, Dragica

    2015-07-21

    We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Lastly, we will give numerical results comparing our results to known 1D simulations tomore » demonstrate the accuracy of the solver and then show results unique to the 2D case.« less

  7. Improved master equation approach to quantum transport: From Born to self-consistent Born approximation

    SciTech Connect

    Jin, Jinshuang; Li, Jun; Liu, Yu; Li, Xin-Qi; Yan, YiJing

    2014-06-28

    Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.

  8. Self-consistent approach to x-ray reflection from rough surfaces

    SciTech Connect

    Feranchuk, I. D.; Feranchuk, S. I.; Ulyanenkov, A. P.

    2007-02-15

    A self-consistent analytical approach for specular x-ray reflection from interfaces with transition layers [I. D. Feranchuk et al., Phys. Rev. B 67, 235417 (2003)] based on the distorted-wave Born approximation (DWBA) is used for the description of coherent and incoherent x-ray scattering from rough surfaces and interfaces. This approach takes into account the transformation of the modeling transition layer profile at the interface, which is caused by roughness correlations. The reflection coefficients for each DWBA order are directly calculated without phenomenological assumptions on their exponential decay at large scattering angles. Various regions of scattering angles are discussed, which show qualitatively different dependence of the reflection coefficient on the scattering angle. The experimental data are analyzed using the method developed.

  9. Raychaudhuri equation in the self-consistent Einstein-Cartan theory with spin-density

    NASA Technical Reports Server (NTRS)

    Fennelly, A. J.; Krisch, Jean P.; Ray, John R.; Smalley, Larry L.

    1988-01-01

    The physical implications of the Raychaudhuri equation for a spinning fluid in a Riemann-Cartan spacetime is developed and discussed using the self-consistent Lagrangian based formulation for the Einstein-Cartan theory. It was found that the spin-squared terms contribute to expansion (inflation) at early times and may lead to a bounce in the final collapse. The relationship between the fluid's vorticity and spin angular velocity is clarified and the effect of the interaction terms between the spin angular velocity and the spin in the Raychaudhuri equation investigated. These results should prove useful for studies of systems with an intrinsic spin angular momentum in extreme astrophysical or cosmological problems.

  10. Self-consistent depth profiling and imaging of GaN-based transistors using ion microbeams

    NASA Astrophysics Data System (ADS)

    Redondo-Cubero, A.; Corregidor, V.; Vázquez, L.; Alves, L. C.

    2015-04-01

    Using an ion microprobe, a comprehensive lateral and in-depth characterization of a single GaN-based high electron mobility transistor is carried out by means of Rutherford backscattering spectrometry (RBS) in combination with particle induced X-ray emission (PIXE). Elemental distribution was obtained for every individual section of the device (wafer, gate and source contact), identifying the basic constituents of the transistor (including the detection of the passivant layer) and checking its homogeneity. A self-consistent analysis of each individual regions of the transistor was carried out with a simultaneous fit of RBS and PIXE spectra with two different beam conditions. Following this approach, the quantification of the atomic content and the layer thicknesses was successfully achieved overcoming the mass-depth ambiguity of certain elements.

  11. Nilsson-SU3 self-consistency in heavy N =Z nuclei

    NASA Astrophysics Data System (ADS)

    Zuker, A. P.; Poves, A.; Nowacki, F.; Lenzi, S. M.

    2015-08-01

    It is argued that there exist natural shell-model spaces optimally adapted to the operation of two variants of Elliott's SU3 symmetry that provide accurate predictions of quadrupole moments of deformed states. A self-consistent Nilsson-like calculation describes the competition between the realistic quadrupole force and the central field, indicating a remarkable stability of the quadrupole moments—which remain close to their quasi- and pseudo-SU3 values—as the single-particle splittings increase. A detailed study of the N =Z even nuclei from 56Ni to 96Cd reveals that the region of prolate deformation is bounded by a pair of transitional nuclei 72Kr and 84Mo in which prolate ground-state bands are predicted to dominate, though coexisting with oblate ones.

  12. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

    NASA Astrophysics Data System (ADS)

    Tretiak, Sergei; Isborn, Christine M.; Niklasson, Anders M. N.; Challacombe, Matt

    2009-02-01

    Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.

  13. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

    SciTech Connect

    Tretiak, Sergei

    2008-01-01

    Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.

  14. Self consistent theories of superfluid density and collective modes in BCS-BEC

    NASA Astrophysics Data System (ADS)

    Boyack, Rufus; Anderson, Brandon; Wu, Chien-Te; Levin, Kathryn

    Establishing fully self consistent and sum rule compatible response functions in strongly correlated Fermi superfluids has been a historically challenging subject. In this talk, we present recent progress pertaining to response functions in many-body Fermi systems. We note that even in strict BCS theory, the textbook derivation of density and current response functions in the gradient expansion breaks certain conservation laws such as the compressibility sum rule. To include additional contributions that preserve all expected conservation laws, we show how to exploit Ward identities within two different t-matrix schemes. In this way we address the density-density response (including collective modes) and the superfluid density. Finally, we characterize approximations made in the literature where some consistency requirements have been dropped.

  15. Self-consistent simulation of high-frequency driven plasma sheaths

    NASA Astrophysics Data System (ADS)

    Shihab, Mohammed; Eremin, Denis; Mussenbrock, Thomas; Brinkmann, Ralf

    2011-10-01

    Low pressure capacitively coupled plasmas are widely used in plasma processing and microelectronics industry. Understanding the dynamics of the boundary sheath is a fundamental problem. It controls the energy and angular distribution of ions bombarding the electrode, which in turn affects the surface reaction rate and the profile of microscopic features. In this contribution, we investigate the dynamics of plasma boundary sheaths by means of a kinetic self-consistent model, which is able to resolve the ion dynamics. Asymmetric sheath dynamics is observed for the intermediate RF regime, i.e., in the regime where the ion plasma frequency is equal to the driving frequency. The ion inertia causes an additional phase difference between the expansion and the contraction phase of the plasma sheath and an asymmetry for the ion energy distribution bimodal shape. A comparison with experimental results and particle in cell simulations is performed. Low pressure capacitively coupled plasmas are widely used in plasma processing and microelectronics industry. Understanding the dynamics of the boundary sheath is a fundamental problem. It controls the energy and angular distribution of ions bombarding the electrode, which in turn affects the surface reaction rate and the profile of microscopic features. In this contribution, we investigate the dynamics of plasma boundary sheaths by means of a kinetic self-consistent model, which is able to resolve the ion dynamics. Asymmetric sheath dynamics is observed for the intermediate RF regime, i.e., in the regime where the ion plasma frequency is equal to the driving frequency. The ion inertia causes an additional phase difference between the expansion and the contraction phase of the plasma sheath and an asymmetry for the ion energy distribution bimodal shape. A comparison with experimental results and particle in cell simulations is performed. The financial support from the Federal Ministry of Education and Research within the frame of

  16. Formation of starspots in self-consistent global dynamo models: Polar spots on cool stars

    NASA Astrophysics Data System (ADS)

    Yadav, Rakesh K.; Gastine, Thomas; Christensen, Ulrich R.; Reiners, Ansgar

    2015-01-01

    Context. Observations of cool stars reveal dark spot-like features on their surfaces. These starspots can be more extended than sunspots and cover a large area of the stellar surface. While sunspots appear only at low latitudes, starspots are also found in polar regions, in particular on rapidly rotating stars. Conventional flux-tube models have been invoked to explain starspot properties. However, these models use several simplifications, and so far, neither sunspots nor starspots have been generated in a self-consistent simulation of stellar magnetic convection. Aims: We aim to clarify the conditions necessary for the spontaneous formation of dark spots in numerical models of convection-driven stellar dynamos. Methods: We simulated convection and magnetic field generation in rapidly rotating spherical shells assuming anelastic approximation. The high-resolution simulations were performed using a fully spectral magnetohydrodynamic code. Results: We demonstrate for the first time that a self-consistent distributed dynamo can spontaneously generate high-latitude dark spots. Dark spots are generated when a large-scale magnetic field, generated in the bulk of the convection zone, interacts with and locally quenches flow near the surface. Sufficiently strong density stratification and rapid rotation are prerequisites for the formation of sizeable dark spots in the model. Conclusions: Our models present an alternative scenario for starspot formation by distributed dynamo action. Our results also lend strong support to the idea that dynamos in the interiors of rapidly rotating stars might be fundamentally different from the solar one. Two movies are available in electronic form at http://www.aanda.org

  17. Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

    SciTech Connect

    Chang, Daniel T.; Schenter, Gregory K.; Garrett, Bruce C.

    2008-04-24

    Semiempirical SCF methods such as MNDO, AM1, and PM3 have the ability to treat the formation and breaking of chemical bonds but have been found to poorly describe hydrogen bonding and weak electrostatic complexes. In contrast, most empirical potentials are not able to describe bond-breaking and formation, but have the ability to add missing elements of hydrogen bonding using classical electrostatic interactions. We present a new method which combines aspects of both NDDO-based SCF techniques and classical descriptions of polarization to describe the diffuse nature of the electronic wavefunction in a self-consistent manner. We develop the “self-consistent polarization neglect of differential diatomic overlap” (SCP-NDDO) theory with the additional description of molecular dispersion developed as a second-order perturbation theory expression. The current study seeks to model water-water interactions as a test case. To this end, we have parameterized the SCP-NDDO model to the accurate MP2/CBS estimates of small water cluster binding energies of Xantheas et al.[S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116, 1493 (2002); S. S. Xantheas and E. Aprà, J. Chem. Phys. 120, 823 (2004)]. Overall agreement with the ab initio binding energies (n = 2 – 6, 8) is achieved with an RMS error of 0.20 kcal/mol. We achieve noticeable improvements in the structure, vibrational frequencies, and energetic predictions of water clusters (n ≤ 21) relative to standard NDDO-based methods.

  18. Self-consistent Maxwell-Bloch theory of quantum-dot-population switching in photonic crystals

    SciTech Connect

    Takeda, Hiroyuki; John, Sajeev

    2011-05-15

    We theoretically demonstrate the population switching of quantum dots (QD's), modeled as two-level atoms in idealized one-dimensional (1D) and two-dimensional (2D) photonic crystals (PC's) by self-consistent solution of the Maxwell-Bloch equations. In our semiclassical theory, energy states of the electron are quantized, and electron dynamics is described by the atomic Bloch equation, while electromagnetic waves satisfy the classical Maxwell equations. Near a waveguide cutoff in a photonic band gap, the local electromagnetic density of states (LDOS) and spontaneous emission rates exhibit abrupt changes with frequency, enabling large QD population inversion driven by both continuous and pulsed optical fields. We recapture and generalize this ultrafast population switching using the Maxwell-Bloch equations. Radiative emission from the QD is obtained directly from the surrounding PC geometry using finite-difference time-domain simulation of the electromagnetic field. The atomic Bloch equations provide a source term for the electromagnetic field. The total electromagnetic field, consisting of the external input and radiated field, drives the polarization components of the atomic Bloch vector. We also include a microscopic model for phonon dephasing of the atomic polarization and nonradiative decay caused by damped phonons. Our self-consistent theory captures stimulated emission and coherent feedback effects of the atomic Mollow sidebands, neglected in earlier treatments. This leads to remarkable high-contrast QD-population switching with relatively modest (factor of 10) jump discontinuities in the electromagnetic LDOS. Switching is demonstrated in three separate models of QD's placed (i) in the vicinity of a band edge of a 1D PC, (ii) near a cutoff frequency in a bimodal waveguide channel of a 2D PC, and (iii) in the vicinity of a localized defect mode side coupled to a single-mode waveguide channel in a 2D PC.

  19. Revised self-consistent continuum solvation in electronic-structure calculations.

    PubMed

    Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola

    2012-02-14

    The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectric; this allows to define a functional form for the dielectric that is well behaved both in the high-density region of the nuclear charges and in the low-density region where the electronic wavefunctions decay into the solvent. Second, we outline an iterative procedure to solve the Poisson equation for the quantum fragment embedded in the solvent that does not require multigrid algorithms, is trivially parallel, and can be applied to any Bravais crystallographic system. Last, we capture some of the non-electrostatic or cavitation terms via a combined use of the quantum volume and quantum surface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)] of the solute. The resulting self-consistent continuum solvation model provides a very effective and compact fit of computational and experimental data, whereby the static dielectric constant of the solvent and one parameter allow to fit the electrostatic energy provided by the polarizable continuum model with a mean absolute error of 0.3 kcal/mol on a set of 240 neutral solutes. Two parameters allow to fit experimental solvation energies on the same set with a mean absolute error of 1.3 kcal/mol. A detailed analysis of these results, broken down along different classes of chemical compounds, shows that several classes of organic compounds display very high accuracy, with solvation energies in error of 0.3-0.4 kcal/mol, whereby larger discrepancies are mostly limited to self-dissociating species and strong hydrogen-bond-forming compounds. PMID:22360164

  20. Self-consistent electrodynamics of large-area high-frequency capacitive plasma discharge

    SciTech Connect

    Chen Zhigang; Rauf, Shahid; Collins, Ken

    2010-10-15

    Capacitively coupled plasmas (CCPs) generated using high frequency (3-30 MHz) and very high frequency (30-300 MHz) radio-frequency (rf) sources are used for many plasma processing applications including thin film etching and deposition. When chamber dimensions become commensurate with the effective rf wavelength in the plasma, electromagnetic wave effects impose a significant influence on plasma behavior. Because the effective rf wavelength in plasma depends upon both rf and plasma process conditions (e.g., rf power and gas pressure), a self-consistent model including both the rf power delivery system and the plasma discharge is highly desirable to capture a more complete physical picture of the plasma behavior. A three-dimensional model for self-consistently studying both electrodynamic and plasma dynamic behavior of large-area (Gen 10, >8 m{sup 2}) CCP is described in this paper. This model includes Maxwell's equations and transport equations for charged and neutral species, which are coupled and solved in the time domain. The complete rf plasma discharge chamber including the rf power delivery subsystem, rf feed, electrodes, and the plasma domain is modeled as an integrated system. Based on this full-wave solution model, important limitations for processing uniformity imposed by electromagnetic wave propagation effects in a large-area CCP (3.05x2.85 m{sup 2} electrode size) are studied. The behavior of H{sub 2} plasmas in such a reactor is examined from 13.56 to 200 MHz. It is shown that various rectangular harmonics of electromagnetic fields can be excited in a large-area rectangular reactor as the rf or power is increased. The rectangular harmonics can create not only center-high plasma distribution but also high plasma density at the corners and along the edges of the reactor.

  1. A self-consistent, absolute isochronal age scale for young moving groups in the solar neighbourhood

    NASA Astrophysics Data System (ADS)

    Bell, Cameron P. M.; Mamajek, Eric E.; Naylor, Tim

    2015-11-01

    We present a self-consistent, absolute isochronal age scale for young ( ≲ 200 Myr), nearby ( ≲ 100 pc) moving groups in the solar neighbourhood based on homogeneous fitting of semi-empirical pre-main-sequence model isochrones using the τ2 maximum-likelihood fitting statistic of Naylor & Jeffries in the MV, V - J colour-magnitude diagram. The final adopted ages for the groups are as follows: 149^{+51}_{-19} {Myr} for the AB Dor moving group, 24 ± 3 Myr for the β Pic moving group (BPMG), 45^{+11}_{-7} {Myr} for the Carina association, 42^{+6}_{-4} {Myr} for the Columba association, 11 ± 3 Myr for the η Cha cluster, 45 ± 4 Myr for the Tucana-Horologium moving group (Tuc-Hor), 10 ± 3 Myr for the TW Hya association and 22^{+4}_{-3} {Myr} for the 32 Ori group. At this stage we are uncomfortable assigning a final, unambiguous age to the Argus association as our membership list for the association appears to suffer from a high level of contamination, and therefore it remains unclear whether these stars represent a single population of coeval stars. Our isochronal ages for both the BPMG and Tuc-Hor are consistent with recent lithium depletion boundary (LDB) ages, which unlike isochronal ages, are relatively insensitive to the choice of low-mass evolutionary models. This consistency between the isochronal and LDB ages instils confidence that our self-consistent, absolute age scale for young, nearby moving groups is robust, and hence we suggest that these ages be adopted for future studies of these groups. Software implementing the methods described in this study is available from http://www.astro.ex.ac.uk/people/timn/tau-squared/.

  2. Qubit dephasing due to quasiparticle tunneling

    NASA Astrophysics Data System (ADS)

    Zanker, Sebastian; Marthaler, Michael

    2015-05-01

    We study dephasing of a superconducting qubit due to quasiparticle tunneling through a Josephson junction. While qubit decay due to tunneling processes is well understood within a golden rule approximation, pure dephasing due to BCS quasiparticles gives rise to a divergent golden rule rate. We calculate qubit dephasing due to quasiparticle tunneling beyond lowest-order approximation in coupling between qubit and quasiparticles. Summing up a certain class of diagrams, we show that qubit dephasing due to purely longitudinal coupling to quasiparticles leads to dephasing ˜exp[-x (t )] where x (t ) ∝t3 /2 for short-time scales and x (t )∝t ln(t ) for long-time scales.

  3. Post-GW energies from an extended Bethe-Salpeter scheme

    NASA Astrophysics Data System (ADS)

    Maggio, Emanuele; Kresse, Georg

    Hedin's breakthrough in many-body physics is a computationally manageable scheme to implicitly account for many-body effects thanks to the introduction of a self-energy, whose expression is known but in practice approximated by truncation at some order in the inter-particle interaction. Hedin's scheme allows the computation of quasi-particle addition and removal energies. The introduction of an added particle (or hole) to the system will trigger the formation of higher order neutral excitations (particle/hole pairs formation). The widespread GW approximation only partially accounts for these effects by replacing the bare interparticle interaction with a dressed one. Other effects are contained in the vertex function and are typically disregarded.In the present work, we move beyond the GW level by including vertex effects in the self-energy. This is implemented by expressing the self-energy in terms of the reducible two-particle scattering amplitude. The latter is related to the kernel of the Bethe-Salpeter equation and to the corresponding polarisation propagator. The proposed implementation allows us to evaluate the quality of quasi-particle spectra for a range of realistic solids and molecular systems.

  4. Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

    NASA Technical Reports Server (NTRS)

    Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

    2009-01-01

    Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

  5. Exhaustive derivation of static self-consistent multisoliton solutions in the matrix Bogoliubov-de Gennes systems

    NASA Astrophysics Data System (ADS)

    Takahashi, Daisuke A.

    2016-04-01

    The matrix-generalized Bogoliubov-de Gennes systems have recently been considered by the present author [Phys. Rev. B 93, 024512 (2016)], and time-dependent and self-consistent multisoliton solutions have been constructed based on the ansatz method. In this paper, restricting the problem to the static case, we exhaustively determine the self-consistent solutions using the inverse scattering theory. Solving the gap equation, we rigorously prove that the self-consistent potential must be reflectionless. As a supplementary topic, we elucidate the relation between the stationary self-consistent potentials and the soliton solutions in the matrix nonlinear Schrödinger equation. Asymptotic formulae of multisoliton solutions for sufficiently isolated solitons are also presented.

  6. Quasiparticle interference from magnetic impurities

    NASA Astrophysics Data System (ADS)

    Derry, Philip G.; Mitchell, Andrew K.; Logan, David E.

    2015-07-01

    Fourier transform scanning tunneling spectroscopy (FT-STS) measures the scattering of conduction electrons from impurities and defects, giving information about the electronic structure of both the host material and adsorbed impurities. We interpret such FT-STS measurements in terms of the quasiparticle interference (QPI), here investigating in detail the QPI due to single magnetic impurities adsorbed on a range of representative nonmagnetic host surfaces, and contrasting with the case of a simple scalar impurity or point defect. We demonstrate how the electronic correlations present for magnetic impurities markedly affect the QPI, showing, e.g., a large intensity enhancement due to the Kondo effect, and universality at low temperatures/scanning energies. The commonly used joint density of states interpretation of FT-STS measurements is also considered, and shown to be insufficient in many cases, including that of magnetic impurities.

  7. Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program

    NASA Astrophysics Data System (ADS)

    Colò, Gianluca; Cao, Ligang; Van Giai, Nguyen; Capelli, Luigi

    2013-01-01

    Random Phase Approximation (RPA) calculations are nowadays an indispensable tool in nuclear physics studies. We present here a complete version implemented with Skyrme-type interactions, with the spherical symmetry assumption, that can be used in cases where the effects of pairing correlations and of deformation can be ignored. The full self-consistency between the Hartree-Fock mean field and the RPA excitations is enforced, and it is numerically controlled by comparison with energy-weighted sum rules. The main limitations are that charge-exchange excitations and transitions involving spin operators are not included in this version. Program summaryProgram title: skyrme_rpa (v 1.00) Catalogue identifier: AENF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENF_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.: 5531 No. of bytes in distributed program, including test data, etc.: 39435 Distribution format: tar.gz Programming language: FORTRAN-90/95; easily downgradable to FORTRAN-77. Computer: PC with Intel Celeron, Intel Pentium, AMD Athlon and Intel Core Duo processors. Operating system: Linux, Windows. RAM: From 4 MBytes to 150 MBytes, depending on the size of the nucleus and of the model space for RPA. Word size: The code is written with a prevalent use of double precision or REAL(8) variables; this assures 15 significant digits. Classification: 17.24. Nature of problem: Systematic observations of excitation properties in finite nuclear systems can lead to improved knowledge of the nuclear matter equation of state as well as a better understanding of the effective interaction in the medium. This is the case of the nuclear giant resonances and low-lying collective excitations, which can be described as small amplitude collective motions in the framework of

  8. Thin current sheet embedded within a thicker plasma sheet: Self-consistent kinetic theory

    NASA Astrophysics Data System (ADS)

    Sitnov, M. I.; Zelenyi, L. M.; Malova, H. V.; Sharma, A. S.

    2000-06-01

    A self-consistent theory of thin current sheets, where the magnetic field line tension is balanced by the ion inertia rather than by the pressure gradient, is presented. Assuming that ions are the main current carriers and their dynamics is quasi-adiabatic, the Maxwell-Vlasov equations are reduced to the nonlocal analogue of the Grad-Shafranov equation using a new set of integrals of motion, namely, the particle energy and the sheet invariant of the quasi-adiabatic motion. It is shown that for a drifting Maxwellian distribution of ions outside the sheet the equilibrium equation can be reduced in the limits of strong and weak anisotropy to universal equations that determine families of equilibria with similar profiles of the magnetic field. In the region Bn/B0>1) the self-consistent current sheet equilibrium may also exist with no indications of the catastrophe reported earlier by Burkhart et al. [1992a]. On the contrary, it is found that in this limit the magnetic field profiles again become similar to each other with the characteristic thickness ~ρ0. The profiles of plasma and current densities as well as the components of the pressure tensor are calculated for arbitrary ion anisotropy outside the sheet. It is shown that the thin current sheet for the equilibrium considered here is usually embedded into a much thicker plasma sheet. Moreover, in the case of weak anisotropy the perturbation of the plasma density inside the sheet is shown to be proportional to the parameter vD/vT, and as a result the electrostatic effects should be small, consistent with observations. This model of the thin current sheet

  9. Efficient Self Consistent 3D/1D Analysis of ICRF Antennas

    NASA Astrophysics Data System (ADS)

    Maggiora, R.; Vecchi, G.; Lancellotti, V.; Kyrytsya, V.

    2003-12-01

    An innovative tool has been realized for the 3D/1D simulation of Ion Cyclotron Radio Frequency (ICRF), i.e. accounting for antennas in a realistic 3D geometry and with an accurate 1D plasma model. The approach to the problem is based on an integral-equation formulation for the self-consistent evaluation of the current distribution on the conductors. The environment has been subdivided in two coupled region: the plasma region and the vacuum region. The two problems are linked by means of a magnetic current (electric field) distribution on the aperture between the two regions. In the vacuum region all the calculations are executed in the spatial domain while in the plasma region an extraction in the spectral domain and an analytical evaluation of some integrals are employed that permit to significantly reduce the integration support and to obtain a high numerical efficiency leading to the practical possibility of using a large number of sub-domain basis functions on each solid conductor of the system. The plasma enters the formalism of the plasma region via a surface impedance matrix; for this reason any plasma model can be used; at present the FELICE code has been adopted, that affords density and temperature profiles, and FLR effects. The source term directly models the TEM mode of the coax feeding the antenna and the current in the coax is determined self-consistently, giving the input impedance/admittance of the antenna itself. Calculation of field distributions (both magnetic and electric), useful for sheath considerations, is included. This tool has been implemented in a suite, called TOPICA, that is modular and applicable to ICRF antenna structures of arbitrary shape. This new simulation tool can assist during the detailed design phase and for this reason can be considered a "Virtual Prototyping Laboratory" (VPL). The TOPICA suite has been tested against assessed codes and against measurements and data of mock-ups and existing antennas. The VPL is being used

  10. Third Minima in Thorium and Uranium Isotopes in a Self-Consistent Theory

    SciTech Connect

    McDonnell, J. D.

    2013-01-01

    Background: Well-developed third minima, corresponding to strongly elongated and reflection-asymmetric shapes associated with dimolecular configurations, have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the other hand, self-consistent calculations consistently predict very shallow potential-energy surfaces in the third minimum region.

    Purpose: We investigate the interpretation of third-minimum configurations in terms of dimolecular (cluster) states. We study the isentropic potential-energy surfaces of selected even-even thorium and uranium isotopes at several excitation energies. In order to understand the driving effects behind the presence of third minima, we study the interplay between pairing and shell effects.

    Methods: We use the finite-temperature superfluid nuclear density functional theory. We consider two Skyrme energy density functionals: a traditional functional SkM and a recent functional UNEDF1 optimized for fission studies.

    Results: We predict very shallow or no third minima in the potential-energy surfaces of 232Th and 232U. In the lighter Th and U isotopes with N = 136 and 138, the third minima are better developed. We show that the reflection-asymmetric configurations around the third minimum can be associated with dimolecular states involving the spherical doubly magic 132Sn and a lighter deformed Zr or Mo fragment. The potential-energy surfaces for 228,232Th and 232U at several excitation energies are presented. We also study isotopic chains to demonstrate the evolution of the depth of the third minimum with neutron number.

    Conclusions: We show that the neutron shell effect that governs the existence of the dimolecular states around the third minimum is consistent with the spherical-to-deformed shape transition in the Zr andMo isotopes around N = 58.We demonstrate that the depth of

  11. Third minima in thorium and uranium isotopes in a self-consistent theory

    NASA Astrophysics Data System (ADS)

    McDonnell, J. D.; Nazarewicz, W.; Sheikh, J. A.

    2013-05-01

    Background: Well-developed third minima, corresponding to strongly elongated and reflection-asymmetric shapes associated with dimolecular configurations, have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the other hand, self-consistent calculations consistently predict very shallow potential-energy surfaces in the third minimum region.Purpose: We investigate the interpretation of third-minimum configurations in terms of dimolecular (cluster) states. We study the isentropic potential-energy surfaces of selected even-even thorium and uranium isotopes at several excitation energies. In order to understand the driving effects behind the presence of third minima, we study the interplay between pairing and shell effects.Methods: We use the finite-temperature superfluid nuclear density functional theory. We consider two Skyrme energy density functionals: a traditional functional SkM* and a recent functional UNEDF1 optimized for fission studies.Results: We predict very shallow or no third minima in the potential-energy surfaces of 232Th and 232U. In the lighter Th and U isotopes with N=136 and 138, the third minima are better developed. We show that the reflection-asymmetric configurations around the third minimum can be associated with dimolecular states involving the spherical doubly magic 132Sn and a lighter deformed Zr or Mo fragment. The potential-energy surfaces for 228,232Th and 232U at several excitation energies are presented. We also study isotopic chains to demonstrate the evolution of the depth of the third minimum with neutron number.Conclusions: We show that the neutron shell effect that governs the existence of the dimolecular states around the third minimum is consistent with the spherical-to-deformed shape transition in the Zr and Mo isotopes around N=58. We demonstrate that the depth of the third minimum

  12. Self-consistent particle-in-cell simulations of fundamental and harmonic plasma radio emission mechanisms

    NASA Astrophysics Data System (ADS)

    Thurgood, J. O.; Tsiklauri, D.

    2015-12-01

    Aims: The simulation of three-wave interaction based plasma emission, thought to be the underlying mechanism for Type III solar radio bursts, is a challenging task requiring fully-kinetic, multi-dimensional models. This paper aims to resolve a contradiction in past attempts, whereby some studies indicate that no such processes occur. Methods: We self-consistently simulate three-wave based plasma emission through all stages by using 2D, fully kinetic, electromagnetic particle-in-cell simulations of relaxing electron beams using the EPOCH2D code. Results: Here we present the results of two simulations; Run 1 (nb/n0 = 0.0057, vb/ Δvb = vb/Ve = 16) and Run 2 (nb/n0 = 0.05, vb/ Δvb = vb/Ve = 8), which we find to permit and prohibit plasma emission respectively. We show that the possibility of plasma emission is contingent upon the frequency of the initial electrostatic waves generated by the bump-in-tail instability, and that these waves may be prohibited from participating in the necessary three-wave interactions due to frequency conservation requirements. In resolving this apparent contradiction through a comprehensive analysis, in this paper we present the first self-consistent demonstration of fundamental and harmonic plasma emission from a single-beam system via fully kinetic numerical simulation. We caution against simulating astrophysical radio bursts using unrealistically dense beams (a common approach which reduces run time), as the resulting non-Langmuir characteristics of the initial wave modes significantly suppresses emission. Comparison of our results also indicates that, contrary to the suggestions of previous authors, an alternative plasma emission mechanism based on two counter-propagating beams is unnecessary in an astrophysical context. Finally, we also consider the action of the Weibel instability which generates an electromagnetic beam mode. As this provides a stronger contribution to electromagnetic energy than the emission, we stress that

  13. Optimizing GW for Petascale HPC and Beyond

    NASA Astrophysics Data System (ADS)

    Deslippe, Jack; Canning, Andrew; Saad, Yousef; Chelikowsky, James; Louie, Steven

    2014-03-01

    The traditional GW-Bethe-Salpeter (BSE) approach has, in practice, been prohibitively expensive on systems with more than 50 atoms. We show that through a combination of methodological and algorithmic improvements, the standard GW-BSE approach can be applied to systems with hundreds of atoms. We will discuss the massively parallel GW-BSE implementation in the BerkeleyGW package (on-top of common DFT packages) including the importance of hybrid MPI-OpenMP parallelism, parallel IO and library performance. We will discuss optimization strategies for and performance on many-core architectures. Support for this work is provided through Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Number DE-FG02-12ER4

  14. Self-Consistent Simulation of Turbulence and Transport in Tokamak Edge Plasmas

    SciTech Connect

    Rognlien, T D; Umansky, M V; Xu, X Q; Cohen, R H

    2003-09-03

    The status of coupling the fluid 3D turbulence code BOUT and the fluid plasma/neutral 2D transport code UEDGE is reported, where both codes simulate the edge region of diverted tokamaks from several cm inside the magnetic separatrix to the far scrape-off layer (SOL), thereby including the magnetic X-point. Because the characteristic time scale of the turbulence is short ({approx} 10{sup -5}-10{sup -4}s) and the profile evolution time scale can be long ({approx} 10{sup -2}-10{sup -1} s owing to recycling), an iterative scheme is used that relaxes the turbulent fluxes passed from BOUT to UEDGE and the profiles from UEDGE to BOUT over many coupling steps. Each code is run on its own characteristic time scale, yielding a statistically averaged steady state. For this initial study, the ion and neutral densities and parallel velocities are evolved, while the temperature profiles are stationary. Here the turbulence code is run in the electrostatic approximation. For this example of self-consistent coupling with strong L-mode-like turbulence, the ion flux to the main-chamber exceeds that to the divertor plates.

  15. Filling in the Roadmap for Self-Consistent Electron Cloud and Gas Modeling

    SciTech Connect

    Vay, J; Furman, M A; Seidl, P A; Cohen, R H; Friedman, A; Grote, D P; Covo, M K; Molvik, A W; Stoltz, P H; Veitzer, S; Verboncoeur, J

    2005-10-11

    Electron clouds and gas pressure rise limit the performance of many major accelerators. A multi-laboratory effort to understand the underlying physics via the combined application of experiment, theory, and simulation is underway. We present here the status of the simulation capability development, based on a merge of the three-dimensional parallel Particle-In-Cell (PIC) accelerator code WARP and the electron cloud code POSINST, with additional functionalities. The development of the new capability follows a ''roadmap'' describing the different functional modules, and their inter-relationships, that are ultimately needed to reach self-consistency. Newly developed functionalities include a novel particle mover bridging the time scales between electron and ion motion, a module to generate neutrals desorbed by beam ion impacts at the wall, and a module to track impact ionization of the gas by beam ions or electrons. Example applications of the new capability to the modeling of electron effects in the High Current Experiment (HCX) are given.

  16. Semi-holography for heavy ion collisions: self-consistency and first numerical tests

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Ayan; Preis, Florian; Rebhan, Anton; Stricker, Stefan A.

    2016-05-01

    We present an extended version of a recently proposed semi-holographic model for heavy-ion collisions, which includes self-consistent couplings between the Yang-Mills fields of the Color Glass Condensate framework and an infrared AdS/CFT sector, such as to guarantee the existence of a conserved energy-momentum tensor for the combined system that is local in space and time, which we also construct explicitly. Moreover, we include a coupling of the topological charge density in the glasma to the same of the holographic infrared CFT. The semi-holographic approach makes it possible to combine CGC initial conditions and weak-coupling glasma field equations with a simultaneous evolution of a strongly coupled infrared sector describing the soft gluons radiated by hard partons. As a first numerical test of the semi-holographic model we study the dynamics of fluctuating homogeneous color-spin-locked Yang-Mills fields when coupled to a homogeneous and isotropic energy-momentum tensor of the holographic IR-CFT, and we find rapid convergence of the iterative numerical procedure suggested earlier.

  17. Self-consistent mean-field model for palmitoyloleoylphosphatidylcholine-palmitoyl sphingomyelin-cholesterol lipid bilayers

    NASA Astrophysics Data System (ADS)

    Tumaneng, Paul W.; Pandit, Sagar A.; Zhao, Guijun; Scott, H. L.

    2011-03-01

    The connection between membrane inhomogeneity and the structural basis of lipid rafts has sparked interest in the lateral organization of model lipid bilayers of two and three components. In an effort to investigate anisotropic lipid distribution in mixed bilayers, a self-consistent mean-field theoretical model is applied to palmitoyloleoylphosphatidylcholine (POPC)-palmitoyl sphingomyelin (PSM)-cholesterol mixtures. The compositional dependence of lateral organization in these mixtures is mapped onto a ternary plot. The model utilizes molecular dynamics simulations to estimate interaction parameters and to construct chain conformation libraries. We find that at some concentration ratios the bilayers separate spatially into regions of higher and lower chain order coinciding with areas enriched with PSM and POPC, respectively. To examine the effect of the asymmetric chain structure of POPC on bilayer lateral inhomogeneity, we consider POPC-lipid interactions with and without angular dependence. Results are compared with experimental data and with results from a similar model for mixtures of dioleoylphosphatidylcholine, steroyl sphingomyelin, and cholesterol.

  18. The simplified self-consistent probabilities method for percolation and its application to interdependent networks

    NASA Astrophysics Data System (ADS)

    Feng, Ling; Pineda Monterola, Christopher; Hu, Yanqing

    2015-06-01

    Interdependent networks in areas ranging from infrastructure to economics are ubiquitous in our society, and the study of their cascading behaviors using percolation theory has attracted much attention in recent years. To analyze the percolation phenomena of these systems, different mathematical frameworks have been proposed, including generating functions and eigenvalues, and others. These different frameworks approach phase transition behaviors from different angles and have been very successful in shaping the different quantities of interest, including critical threshold, size of the giant component, order of phase transition, and the dynamics of cascading. These methods also vary in their mathematical complexity in dealing with interdependent networks that have additional complexity in terms of the correlation among different layers of networks or links. In this work, we review a particular approach of simple, self-consistent probability equations, and we illustrate that this approach can greatly simplify the mathematical analysis for systems ranging from single-layer network to various different interdependent networks. We give an overview of the detailed framework to study the nature of the critical phase transition, the value of the critical threshold, and the size of the giant component for these different systems.

  19. Self-consistent field theory of polymer-ionic molecule complexation.

    PubMed

    Nakamura, Issei; Shi, An-Chang

    2010-05-21

    A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained. PMID:20499947

  20. Spherical brushes within spherical cavities: a self-consistent field and Monte Carlo study.

    PubMed

    Cerdà, Juan J; Sintes, Tomás; Toral, Raúl

    2009-10-01

    We present an extensive numerical study on the behavior of spherical brushes confined into a spherical cavity. Self-consistent field (SCF) and off-lattice Monte Carlo (MC) techniques are used in order to determine the monomer and end-chain density profiles and the cavity pressure as a function of the brush properties. A comparison of the results obtained via SCF, MC, and the Flory theory for polymer solutions reveals SCF calculations to be a valuable alternative to MC simulations in the case of free and softly compressed brushes, while the Flory's theory accounts remarkably well for the pressure in the strongly compressed regime. In the range of high compressions, we have found the cavity pressure P to follow a scale relationship with the monomer volume fraction v, P approximately v(alpha). SCF calculations give alpha=2.15+/-0.05, whereas MC simulations lead to alpha=2.73+/-0.04. The underestimation of alpha by the SCF method is explained in terms of the inappropriate account of the monomer density correlations when a mean field approach is used. PMID:19814569

  1. A New Self-Consistent Field Model of Polymer/Nanoparticle Mixture

    PubMed Central

    Chen, Kang; Li, Hui-shu; Zhang, Bo-kai; Li, Jian; Tian, Wen-de

    2016-01-01

    Field-theoretical method is efficient in predicting assembling structures of polymeric systems. However, it’s challenging to generalize this method to study the polymer/nanoparticle mixture due to its multi-scale nature. Here, we develop a new field-based model which unifies the nanoparticle description with the polymer field within the self-consistent field theory. Instead of being “ensemble-averaged” continuous distribution, the particle density in the final morphology can represent individual particles located at preferred positions. The discreteness of particle density allows our model to properly address the polymer-particle interface and the excluded-volume interaction. We use this model to study the simplest system of nanoparticles immersed in the dense homopolymer solution. The flexibility of tuning the interfacial details allows our model to capture the rich phenomena such as bridging aggregation and depletion attraction. Insights are obtained on the enthalpic and/or entropic origin of the structural variation due to the competition between depletion and interfacial interaction. This approach is readily extendable to the study of more complex polymer-based nanocomposites or biology-related systems, such as dendrimer/drug encapsulation and membrane/particle assembly. PMID:26829174

  2. How important is self-consistency for the dDsC density dependent dispersion correction?

    SciTech Connect

    Brémond, Éric; Corminboeuf, Clémence; Golubev, Nikolay; Steinmann, Stephan N.

    2014-05-14

    The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.

  3. How important is self-consistency for the dDsC density dependent dispersion correction?

    PubMed

    Brémond, Éric; Golubev, Nikolay; Steinmann, Stephan N; Corminboeuf, Clémence

    2014-05-14

    The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation. PMID:24832324

  4. Self-consistent nonlocal feedback theory for electrocatalytic swimmers with heterogeneous surface chemical kinetics

    NASA Astrophysics Data System (ADS)

    Nourhani, Amir; Crespi, Vincent H.; Lammert, Paul E.

    2015-06-01

    We present a self-consistent nonlocal feedback theory for the phoretic propulsion mechanisms of electrocatalytic micromotors or nanomotors. These swimmers, such as bimetallic platinum and gold rods catalyzing decomposition of hydrogen peroxide in aqueous solution, have received considerable theoretical attention. In contrast, the heterogeneous electrochemical processes with nonlocal feedback that are the actual "engines" of such motors are relatively neglected. We present a flexible approach to these processes using bias potential as a control parameter field and a locally-open-circuit reference state, carried through in detail for a spherical motor. While the phenomenological flavor makes meaningful contact with experiment easier, required inputs can also conceivably come from, e.g., Frumkin-Butler-Volmer kinetics. Previously obtained results are recovered in the weak-heterogeneity limit and improved small-basis approximations tailored to structural heterogeneity are presented. Under the assumption of weak inhomogeneity, a scaling form is deduced for motor speed as a function of fuel concentration and swimmer size. We argue that this form should be robust and demonstrate a good fit to experimental data.

  5. A self-consistent first-principle based approach to model carrier mobility in organic materials

    NASA Astrophysics Data System (ADS)

    Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang

    2015-12-01

    Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using a fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC.

  6. Self-consistent Orbits and Physical Properties for Eight Single-lined Spectroscopic Binaries

    NASA Astrophysics Data System (ADS)

    Wang, Xiaoli; Ren, Shulin; Fu, Yanning

    2015-10-01

    For single-lined spectroscopic binaries (SB1s), self-consistent orbits can be determined via a simultaneous fit including both radial velocity data and the Hipparcos Intermediate Astrometric Data. Using the ratio λ of the semimajor axes of the photocenter to the primary orbits, the present paper develops an iterative fitting method. First, an initial orbit of an SB1 is determined with the assumption that λ equals 1. On the basis of this orbit, we use a stellar evolutionary model to distribute the total mass and luminosity to the primary and the secondary and update λ from the component mass and luminosity ratios. Then the orbit is updated using the updated value of λ, which completes a step of the iterative process. If this process is convergent, the resulting orbit is compatible with the physical properties of component stars. By using this method, the orbital solutions of eight SB1s as well as the physical properties are determined. We find that the component magnitude differences of these systems are very large, except for HIP 7143 and 45333. This suggests that only the secondaries of the two systems can be resolved with the present-day observational techniques, which is in agreement with recent observations.

  7. Self-consistent modeling of jet formation process in the nanosecond laser pulse regime

    SciTech Connect

    Mezel, C.; Hallo, L.; Breil, J.; Souquet, A.; Guillemot, F.; Hebert, D.

    2009-12-15

    Laser induced forward transfer (LIFT) is a direct printing technique. Because of its high application potential, interest continues to increase. LIFT is routinely used in printing, spray generation and thermal-spike sputtering. Biological material such as cells and proteins have already been transferred successfully for the creation of biological microarrays. Recently, modeling has been used to explain parts of the ejection transfer process. No global modeling strategy is currently available. In this paper, a hydrodynamic code is utilized to model the jet formation process and estimate the constraints obeyed by the bioelements during the transfer. A self-consistent model that includes laser energy absorption, plasma formation via ablation, and hydrodynamic processes is proposed and confirmed with experimental results. Fundamental physical mechanisms via one-dimensional modeling are presented. Two-dimensional (2D) simplified solutions of the jet formation model equations are proposed. Predicted results of the model are jet existence and its velocity. The 2D simulation results are in good agreement with a simple model presented by a previous investigator.

  8. Nucleosynthesis in self-consistent, multi-dimensional simulations of CCSNe

    NASA Astrophysics Data System (ADS)

    Harris, J. Austin; Hix, W. Raphael; Chertkow, Merek; Bruenn, Stephen; Lentz, Eric; Kasen, Daniel

    2016-03-01

    Observations of nuclear abundances in core-collapse supernova ejecta, highlighted by γ-ray observations of the 44Ti spatial distribution in the nearby supernova remnants Cas A and SN 1987A, allow nucleosynthesis calculations to place powerful constraints on conditions deep in the interiors of supernovae and their progenitor stars. This ability to probe where direct observations cannot makes such calculations an invaluable tool for understanding the CCSN mechanism. Unfortunately, despite knowing for two decades that supernovae are intrinsically multi-dimensional events, discussions of CCSN nucleosynthesis have been predominantly based on spherically symmetric models, which employ a contrived energy source to launch an explosion and often ignore important neutrino effects. As part of the effort to bridge the gap between first-principles simulations of the explosion mechanism and observations of both supernovae and SNRs, we investigate CCSN nucleosynthesis with self-consistent, 2D simulations using a multi-dimensional radiation-hydrodynamics code. We present nucleosynthesis results for several axisymmetric CCSN models models which qualitative differences from their parameterized counterparts in their ejecta composition and spatial distribution.

  9. Analytic models of regularly branched polymer brushes using the self-consistent mean field theory

    NASA Astrophysics Data System (ADS)

    LeSher, Daniel

    2015-10-01

    Polymer brushes consist of multiple monomers connected together with one of the polymer chain's ends attached to a surface. Polymer brushes have shown great promise for a wide variety of applications including drug delivery dendrimer systems and as tunable brushes that can change their shape and physical properties in response to changes in their environment. Regularly branched polymer brushes which are structured as a function of their chemical indices are investigated here using the self-consistent mean field theory for electrically neutral polymers. The brushes were described using weighting functions, f(n), were n was the fewest number of monomers from a specified location to a free end. Brushes with weighting functions of the form f(n)=nb, f(n)=ebn, as well as f(n)=dan when d 2 and alpha > 2 were found to match the parabolic free chain end profile expected, while it was determined that polymer brushes described using f(n)=n b must be very small in order to remain in equilibrium. However, brushes described by f(n)=2G(N-n) N and f(n)2n were found to be unstable for real, positive values of the potential of the system.

  10. Global inner magnetosphere simulations with self-consistent wave-particle interactions

    NASA Astrophysics Data System (ADS)

    Jordanova, Vania

    2012-07-01

    Plasma waves play a fundamental role in the energization and loss of charged particles in the inner magnetosphere. The free energy for these waves is supplied from the anisotropic ring current ion and electron velocity distributions. We present a self-consistent study of plasma wave excitation during geomagnetic storms after the convective injection of plasma sheet particles into the inner magnetosphere. We use our kinetic ring current-atmosphere interactions model (RAM) to simulate ring current evolution during storms and compare the mechanisms responsible for trapping energetic particles and for causing their loss. Our model retains four dimensions (4-D) and includes time-dependent convective transport and radial diffusion, all major loss processes, and is coupled with a dynamic 2-D plasmasphere model. The boundary conditions are specified from LANL data measured at geosynchronous orbit. We calculate the pitch angle anisotropy of ring current ions and electrons and identify equatorial regions for potential growth of electromagnetic ion cyclotron (EMIC) waves or whistler-mode waves. We find that the linear growth rate of whistler-mode waves maximizes in the dawn local time sector, while EMIC waves are most intense in the afternoon sector in agreement with previous satellite observations. Pitch angle scattering by EMIC waves causes significant particle precipitation into the atmosphere and reduction of radiation belt electron and ring current ion fluxes.

  11. Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights.

    PubMed

    Chelli, Riccardo; Signorini, Giorgio F

    2012-03-13

    Serial generalized ensemble simulations, such as simulated tempering, enhance phase space sampling through non-Boltzmann weighting protocols. The most critical aspect of these methods with respect to the popular replica exchange schemes is the difficulty in determining the weight factors which enter the criterion for accepting replica transitions between different ensembles. Recently, a method, called BAR-SGE, was proposed for estimating optimal weight factors by resorting to a self-consistent procedure applied during the simulation (J. Chem. Theory Comput.2010, 6, 1935-1950). Calculations on model systems have shown that BAR-SGE outperforms other approaches proposed for determining optimal weights in serial generalized ensemble simulations. However, extensive tests on real systems and on convergence features with respect to the replica exchange method are lacking. Here, we report on a thorough analysis of BAR-SGE by performing molecular dynamics simulations of a solvated alanine dipeptide, a system often used as a benchmark to test new computational methodologies, and comparing results to the replica exchange method. To this aim, we have supplemented the ORAC program, a FORTRAN suite for molecular dynamics simulations (J. Comput. Chem.2010, 31, 1106-1116), with several variants of the BAR-SGE technique. An illustration of the specific BAR-SGE algorithms implemented in the ORAC program is also provided. PMID:26593345

  12. Average intragranular misorientation trends in polycrystalline materials predicted by a viscoplastic self-consistent approach

    DOE PAGESBeta

    Lebensohn, Ricardo A.; Zecevic, Miroslav; Knezevic, Marko; McCabe, Rodney J.

    2015-12-15

    Here, this work presents estimations of average intragranular fluctuations of lattice rotation rates in polycrystalline materials, obtained by means of the viscoplastic self-consistent (VPSC) model. These fluctuations give a tensorial measure of the trend of misorientation developing inside each single crystal grain representing a polycrystalline aggregate. We first report details of the algorithm implemented in the VPSC code to estimate these fluctuations, which are then validated by comparison with corresponding full-field calculations. Next, we present predictions of average intragranular fluctuations of lattice rotation rates for cubic aggregates, which are rationalized by comparison with experimental evidence on annealing textures of fccmore » and bcc polycrystals deformed in tension and compression, respectively, as well as with measured intragranular misorientation distributions in a Cu polycrystal deformed in tension. The orientation-dependent and micromechanically-based estimations of intragranular misorientations that can be derived from the present implementation are necessary to formulate sound sub-models for the prediction of quantitatively accurate deformation textures, grain fragmentation, and recrystallization textures using the VPSC approach.« less

  13. A Self-Consistent Beam Loaded Travelling Wave Accelerator Model for use in TRACE-3D

    NASA Astrophysics Data System (ADS)

    Lampel, M. C.

    1997-05-01

    An optics model of a constant gradient traveling wave (CGTW) accelerator structure has been implemented for TRACE-3D. TRACE-3D is an envelope code including space charge that is used to model bunched beams in magnetic transport systems and radio frequency (rf) accelerators when the effects of beam current might be significant. The new matrix model has been developed to allow incorporation of particle beam loading (current) effects on the accelerator gradient and the accelerator structure's beam focusing properties in a self-consistent manner. The beam loaded electric field for a CGTW accelerator structure is constant for only a particular design current (e.g., 0 current), otherwise it can be written as a function of accelerator attenuation and axial position along the structure. The variation of the electric field through the structure has been taken into account in the new model. CGTW structures differ substantially in focusing properties and beam loading properties from standing wave structures. Examples will be presented using the new TW model, propagating electron beams with different currents through the Stanford Linear Accelerator Center's 3 m structure. The results will be compared to the zero current TW structure model in TRANSPORT and the Tank model (a standing wave structure model) in TRACE-3D. A computer demonstration of the code with the new element will also be presented.

  14. A fully kinetic, self-consistent particle simulation model of the collisionless plasma--sheath region

    SciTech Connect

    Procassini, R.J.; Birdsall, C.K.; Morse, E.C. )

    1990-12-01

    A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert {ital et} {ital al}. (Phys. Fluids {bold 23}, 803 (1980)) and Bissell and Johnson (Phys. Fluids {bold 30}, 779 (1987)) (and various combinations of these) are used for the injection of both ions {ital and} electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert {ital et} {ital al}., Bissell and Johnson, and Scheuer and Emmert (Phys. Fluids {bold 31}, 3645 (1988)), all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed.

  15. Improving the density functional theory description of water with self-consistent polarization

    SciTech Connect

    Murdachaew, Garold; Mundy, Christopher J.; Schenter, Gregory K.

    2010-04-30

    We present a comprehensive set of results for water, a case study of a hydrogen-bonded system, using the self-consistent polarization density functional theory (SCP-DFT). With minimal parametrization, SCP-DFT is found to give good results for the interaction energy of the dimer; the geometries, cohesion energies, and harmonic frequencies of larger clusters; and the structure and enthalpy of the liquid, as compared to accurate theoretical and experimental benchmarks. We also compared our SCP-DFT potential to the base DFT BLYP potential and also to a simpler dispersion-supplemented potential, BLYP-D. Using the symmetry-adapted perturbation theory (with a DFT description of monomers), the BLYP, BLYP-D, and SCP-DFT water dimer potentials were analyzed into their physically interpretable components. Comparison with the benchmark SAPT(DFT) components showed reasonable agreement for all the four components of electrostatics, exchange, induction, and dispersion energies. This procedure enhances understanding and can suggest further improvements. Thus, the SCP-DFT approach holds promise as a fast, efficient, and accurate method for performing ab initio dynamics that include additional polarization and dispersion interactions for large, complex systems involving solvation and bond breaking.

  16. Self-consistent theory of high-order harmonic generation by relativistic plasma mirror.

    PubMed

    Debayle, A; Sanz, J; Gremillet, L

    2015-11-01

    We present a self-consistent semianalytical model of the relativistic plasma mirror, based on the exact computation of the laser-driven electron surface oscillations within the cold-fluid approximation. Valid for arbitrary solid densities, laser incidence angle, and a large set of laser intensities (10(18)-10(21) W/cm(2)), the model unravels different regimes of harmonic generation. In particular, it is found that efficient conversion of p-polarized laser pulses into high-order harmonics well above the plasma frequency requires either high laser intensities, low plasma densities, or incidence angles larger than a threshold value. This critical angle corresponds to a transition between a regime where the electron surface dynamics is mostly governed by the laser J×B force and a "cyclotron Brunel" regime, where electrons perform many cyclotron gyrations when moving into the vacuum. Under conditions relevant to current laser experiments, the latter regime gives rise to nonmonotonic variations of the harmonic yield with the laser field. Our predictions are supported by an extensive parametric study performed with highly resolved one-dimensional particle-in-cell simulations. PMID:26651803

  17. Self-consistent theory of high-order harmonic generation by relativistic plasma mirror

    NASA Astrophysics Data System (ADS)

    Debayle, A.; Sanz, J.; Gremillet, L.

    2015-11-01

    We present a self-consistent semianalytical model of the relativistic plasma mirror, based on the exact computation of the laser-driven electron surface oscillations within the cold-fluid approximation. Valid for arbitrary solid densities, laser incidence angle, and a large set of laser intensities (1018-1021W/cm2 ), the model unravels different regimes of harmonic generation. In particular, it is found that efficient conversion of p -polarized laser pulses into high-order harmonics well above the plasma frequency requires either high laser intensities, low plasma densities, or incidence angles larger than a threshold value. This critical angle corresponds to a transition between a regime where the electron surface dynamics is mostly governed by the laser J ×B force and a "cyclotron Brunel" regime, where electrons perform many cyclotron gyrations when moving into the vacuum. Under conditions relevant to current laser experiments, the latter regime gives rise to nonmonotonic variations of the harmonic yield with the laser field. Our predictions are supported by an extensive parametric study performed with highly resolved one-dimensional particle-in-cell simulations.

  18. Transmutations of supersymmetry through soliton scattering and self-consistent condensates

    NASA Astrophysics Data System (ADS)

    Arancibia, Adrián; Plyushchay, Mikhail S.

    2014-07-01

    We consider the two most general families of the (1+1)D Dirac systems with transparent scalar potentials and two related families of the paired reflectionless Schrödinger operators. The ordinary N=2 supersymmetry for such Schrödinger pairs is enlarged up to an exotic N=4 nonlinear centrally extended supersymmetric structure, which involves two bosonic integrals composed from the Lax-Novikov operators for the stationary Korteweg-de Vries hierarchy. Each associated single Dirac system displays a proper N=2 nonlinear supersymmetry with a nonstandard grading operator. One of the two families of the first- and second-order systems exhibits the unbroken supersymmetry, while another is described by the broken exotic supersymmetry. The two families are shown to be mutually transmuted by applying a certain limit procedure to the soliton scattering data. We relate the topologically trivial and nontrivial transparent potentials with self-consistent inhomogeneous condensates in the Bogoliubov-de Gennes and Gross-Neveu models and indicate the exotic N=4 nonlinear supersymmetry of the paired reflectionless Dirac systems.

  19. TOPICA/TORIC integration for self-consistent antenna and plasma analysis

    NASA Astrophysics Data System (ADS)

    Maggiora, Riccardo; Lancellotti, Vito; Milanesio, Daniele; Kyrytsya, Volodymyr; Vecchi, Giuseppe; Bonoli, Paul T.; Wright, John C.

    2006-10-01

    TOPICA [1] is a numerical suite conceived for prediction and analysis of plasma-facing antennas. It can handle real-life 3D antenna geometries (with housing, Faraday screen, etc.) as well as a realistic plasma model, including measured density and temperature profiles. TORIC [2] solves the finite Larmor radius wave equations in the ICRF regime in arbitrary axisymmetric toroidal plasmas. Due to the approach followed in developing TOPICA (i.e. the formal splitting of the problem in the vacuum region around the antenna and the plasma region inside the toroidal chamber), the code lends itself to handle toroidal plasmas, provided TORIC is run independently to yield the plasma surface admittance tensorsY (m,m',n). The latter enter directly into the integral equations solved by TOPICA, thus allowing a far more accurate plasma description that accounts for curvature effects. TOPICA outputs comprise, among others, the EM fields in front of the plasma: these can in turn be input to TORIC, in order to self-consistently determine the EM field propagation in the plasma. In this work, we report on the theory underlying the TOPICA/TORIC integration and the ongoing evolution of the two codes. [1] V. Lancellotti et al., Nucl. Fusion, 46 (2006) S476 [2] M. Brambilla, Plasma Phys. Contr. Fusion (1999) 41 1

  20. Paramagnetic Meissner effect in superconductors from self-consistent solution of Ginzburg-Landau equations

    NASA Astrophysics Data System (ADS)

    Zharkov, G. F.

    2001-06-01

    The paramagnetic Meissner effect (PME) is observed in small superconducting samples, and a number of controversial explanations of this effect are proposed, but there is as yet no clear understanding of its nature. In the present paper the PME is considered on the basis of Ginzburg-Landau (GL) theory. The one-dimensional solutions are obtained in a model case of a long superconducting cylinder for different cylinder radii R, GL parameters, κ and vorticities m. Acording to GL theory, the PME is caused by the presence of vortices inside the sample. The superconducting current flows around the vortex to screeen the vortex internal field from the bulk of the sample. Another current flows at the boundary to screen the external field H from entering the sample. These screening currents flow in opposite directions and contribute with opposite signs to the total magnetic moment (or magnetization) of the sample. Depending on H, the total magnetization M may be either negative (diamagnetism) or positive (paramagnetism). A detailed study of a very complicated sawlike dependence M(H) (and of other characteristics), which follow from the self-consistent solutions of the GL equations, is presented.

  1. Structure and Phase Behavior of Tapered Diblock Copolymers from Self-Consistent Field Theory

    NASA Astrophysics Data System (ADS)

    Brown, Jonathan R.; Sides, Scott W.; Hall, Lisa M.

    2014-03-01

    Tapered block copolymers are like AB diblock copolymers with a ``tapered block'' inserted between the A and B endblocks. This tapered block sequence is random with its average composition changing linearly from pure A to pure B (or B to A for inverse-tapered systems). Depending on the fraction of A monomers and the quantity χN , the blocks microphase separate to form various ordered morphologies. Increasing N (such as to improve mechanical properties) simultaneously affects the microphase separated state. Tapering adds another adjustable parameter, taper length, that can be used to control the microphase separated state. We map the phase diagrams of model tapered and inverse tapered polymers using self-consistent field theory (SCFT). The ordered phases shift to higher χN for tapered systems, and the shift increases as the taper length increases. Inverse tapers shift the phase diagram to even higher χN . Direct tapered systems' phase diagrams are like those of diblocks, but with a larger gyroid region. For large inverse tapered systems, the polymer appears like an ABAB tetrablock, and it folds across the interface or bridges between domains. In this case some of the ordered structures show reversed A and B domains where the majority phase is relatively impure.

  2. A self-consistent model for estimating the critical current of superconducting devices

    NASA Astrophysics Data System (ADS)

    Zermeño, V.; Sirois, F.; Takayasu, M.; Vojenciak, M.; Kario, A.; Grilli, F.

    2015-08-01

    Nowadays, there is growing interest in using superconducting wires or tapes for the design and manufacture of devices such as cables, coils, rotating machinery, transformers, and fault current limiters, among others. Their high current capacity has made them the candidates of choice for manufacturing compact and light cables and coils that can be used in the large-scale power applications described above. However, the performance of these cables and coils is limited by their critical current, which is determined by several factors, including the conductor’s material properties and the geometric layout of the device itself. In this work we present a self-consistent model for estimating the critical current of superconducting devices. This is of large importance when the operating conditions are such that the self-field produced by the current is a significant fraction of the total field. The model is based on the asymptotic limit when time approaches infinity of Faraday’s equation written in terms of the magnetic vector potential. It uses a continuous E-J relationship and takes the angular dependence of the critical current density on the magnetic flux density into account. The proposed model is used to estimate the critical current of superconducting devices such as cables, coils, and coils made of transposed cables with very high accuracy. The high computing speed of this model makes it an ideal candidate for design optimization.

  3. Fully-Explicit and Self-Consistent Algebraic Reynolds Stress Models

    NASA Technical Reports Server (NTRS)

    Girimaji, Sharath S.

    1995-01-01

    A fully-explicit, self-consistent algebraic expression for the Reynolds stress, which is the exact solution to the Reynolds stress transport equation in the 'weak equilibrium' limit for two-dimensional mean flows for all linear and some quasi-linear pressure-strain models, is derived. Current explicit algebraic Reynolds stress models derived by employing the 'weak equilibrium' assumption treat the production-to-dissipation (P/epsilon) ratio implicitly, resulting in an effective viscosity that can be singular away from the equilibrium limit. In the present paper, the set of simultaneous algebraic Reynolds stress equations are solved in the full non-linear form and the eddy viscosity is found to be non-singular. Preliminary tests indicate that the model performs adequately, even for three dimensional mean flow cases. Due to the explicit and non-singular nature of the effective viscosity, this model should mitigate many of the difficulties encountered in computing complex turbulent flows with the algebraic Reynolds stress models.

  4. SELF-CONSISTENT ION CYCLOTRON ANISOTROPY-BETA RELATION FOR SOLAR WIND PROTONS

    SciTech Connect

    Isenberg, Philip A.; Maruca, Bennett A.; Kasper, Justin C. E-mail: bmaruca@ssl.berkeley.edu

    2013-08-20

    We derive a set of self-consistent marginally stable states for a system of ion-cyclotron waves propagating parallel to the large-scale magnetic field through a homogeneous proton-electron plasma. The proton distributions and the wave dispersions are related through the condition that no further ion-cyclotron resonant particle scattering or wave growth/damping may take place. The thermal anisotropy of the protons in these states therefore defines the threshold value for triggering the proton-cyclotron anisotropy instability. A number of recent papers have noted that the anisotropy of solar wind protons at 1 AU does not seem to be limited by the proton-cyclotron anisotropy threshold, even at low plasma beta. However, this puzzle seems to be due solely to the estimation of this anisotropy threshold under the assumption that the protons have a bi-Maxwellian distribution. We note that bi-Maxwellian distributions are never marginally stable to the resonant cyclotron interaction, so these estimates do not represent physically valid thresholds. The threshold anisotropies obtained from our marginally stable states are much larger, as a function of proton parallel beta, than the bi-Maxwellian estimates, and we show that the measured data remains below these more rigorous thresholds. Thus, the results of this paper resolve the apparent contradiction presented by the solar wind anisotropy observations at 1 AU: the bi-Maxwellian anisotropies are not rigorous thresholds, and so do not limit the proton distributions in the solar wind.

  5. Astrometric Monitoring of the HR 8799 Planets: Orbit Constraints from Self-consistent Measurements

    NASA Astrophysics Data System (ADS)

    Konopacky, Q. M.; Marois, C.; Macintosh, B. A.; Galicher, R.; Barman, T. S.; Metchev, S. A.; Zuckerman, B.

    2016-08-01

    We present new astrometric measurements from our ongoing monitoring campaign of the HR 8799 directly imaged planetary system. These new data points were obtained with NIRC2 on the W.M. Keck II 10 m telescope between 2009 and 2014. In addition, we present updated astrometry from previously published observations in 2007 and 2008. All data were reduced using the SOSIE algorithm, which accounts for systematic biases present in previously published observations. This allows us to construct a self-consistent data set derived entirely from NIRC2 data alone. From this data set, we detect acceleration for two of the planets (HR 8799b and e) at >3σ. We also assess possible orbital parameters for each of the four planets independently. We find no statistically significant difference in the allowed inclinations of the planets. Fitting the astrometry while forcing coplanarity also returns χ 2 consistent to within 1σ of the best fit values, suggesting that if inclination offsets of ≲20° are present, they are not detectable with current data. Our orbital fits also favor low eccentricities, consistent with predictions from dynamical modeling. We also find period distributions consistent to within 1σ with a 1:2:4:8 resonance between all planets. This analysis demonstrates the importance of minimizing astrometric systematics when fitting for solutions to highly undersampled orbits.

  6. A self-consistent study of magnetic field effects on hybrid stars

    NASA Astrophysics Data System (ADS)

    Franzon, B.; Dexheimer, V.; Schramm, S.

    2016-03-01

    In this work we study the effects of strong magnetic fields on hybrid stars by using a full general-relativity approach, solving the coupled Maxwell-Einstein equation in a self-consistent way. The magnetic field is assumed to be axisymmetric and poloidal. We take into consideration the anisotropy of the energy-momentum tensor due to the magnetic field, magnetic field effects on equation of state (EoS), the interaction between matter and the magnetic field (magnetization), and the anomalous magnetic moment of the hadrons. The EoS used is an extended hadronic and quark SU(3) non-linear realization of the sigma model that describes magnetized hybrid stars containing nucleons, hyperons, and quarks. According to our results, the effects of the magnetization and the magnetic field on the EoS do not play an important role on global properties of these stars. On the other hand, the magnetic field causes the central density in these objects to be reduced, inducing major changes in the populated degrees of freedom and, potentially, converting a hybrid star into a hadronic star.

  7. Self-consistent linearization of non-linear BEM formulations with quadratic convergence

    NASA Astrophysics Data System (ADS)

    Fernandes, G. R.; de Souza Neto, E. A.

    2013-11-01

    In this work, a general technique to obtain the self-consistent linearization of non-linear formulations of the boundary element method (BEM) is presented. In the incremental-iterative procedure required to solve the non-linear problem the convergence is quadratic, being the solution obtained from the consistent tangent operator. This technique is applied to non-linear BEM formulations for plates where two independent problems are discussed: the plate bending and the stretching problem. For both problems an equilibrium equation is written in terms of strains and internal forces and then the consistent tangent operator is derived by applying the Newton-Raphson’s scheme. The Von Mises criterion is adopted to govern the elasto-plastic material behaviour checked at points along the plate thickness, although the presented formulations can be used with any non-linear model. Numerical examples are presented showing the accuracy of the results as well as the high convergence rate of the iterative procedure.

  8. Automodelity of the biological evolution and the hypothesis of self-consistent Galaxy life origin

    NASA Astrophysics Data System (ADS)

    Panov, A.

    The evolution of the Earth's biosphere passed trough a sequence of biospheric revolutions. It is shown, that the arrangement of the biospheric revolutions on the time axis has the property of automodelity in very good approximation. Supposing that the automodel scale of the time of the evolution includes the prebiological chemical evolution as well, we obtain that the estimated duration of the prebiological chemical evolution is about 5.5\\cdot10^9 years. It is much longer then the actual time of the prebiological evolution on the Earth. One possible resolution of the contradiction is that the prebiological evolution took place on the Earth-like planets near the stars much older then the Sun and not on the Earth. The life could be brought to the Earth by the panspermia process. But if the panspermia of life is possible, then the panspermia of the prebiological chemical evolution products must be possible as well. The prebiological panspermia would synchronize the prebiological evolution on different planets in the Galaxy in the stage of the prebiological history of the Galaxy--before the moment when the life had appeared for the first time. Thus the life in the Galaxy in many different places originates almost simultaneously with the same common chemical base and with the same chirality. This event resembles a no-equilibrium phase transition. Thus the origin of life may be self-consistent collective Galaxy process, not a process localized on single planets.

  9. Self-consistently simulation of RF sheath boundary condition in BOUT + + framework

    NASA Astrophysics Data System (ADS)

    Gui, Bin; Xu, Xueqiao; Xia, Tianyang

    2015-11-01

    The effect of the RF sheath boundary condition on the edge-localized modes and the turbulent transport is simulated in this work. The work includes two parts. The first part is to calculate the equilibrium radial electric field with RF sheath boundary condition. It is known the thermal sheath or the rectified RF sheath will modify the potential in the SOL region. The modified potential induces addition shear flow in SOL. In this part, the equilibrium radial electric field across the separatrix is calculated by solving the 2D current continuity equation with sheath boundary condition, drifts and viscosity. The second part is applying the sheath boundary condition on the perturbed variables of the six-field two fluid model in BOUT + + framework. The six-field two-fluid model simulates the ELMs and turbulent transport. The sheath boundary condition is applied in this model and it aims to simulate effect of sheath boundary condition on the turbulent transport. It is found the sheath boundary plays as a sink in the plasma and suppresses the local perturbation. Based on this two work, the effect of RF sheath boundary condition on the ELMs and turbulent transport could be self-consistently simulated. Prepared by LLNL under Contract DE-AC52-07NA27344.

  10. A self-consistent approach to the analysis of thermionic devices

    NASA Astrophysics Data System (ADS)

    Khoshaman, Amir H.; Nojeh, Alireza

    2016-01-01

    Research in thermionics has been reinvigorated recently by the advent of nanotechnology and nanomaterials. Thermionic energy convertors are commonly modelled using the Poisson-Vlasov system of equations under various limitations and approximations. With the ever-growing demands of emergent thermionic devices, more comprehensive approaches are needed in order to be able to treat a broader range of device configurations and operational parameters. Here, we propose a self-consistent approach that, by iterating between the Poisson and Vlasov equations, does not rely on the existence of an analytical solution to the latter. Specifically, we present a particle-tracing implementation of this method for solving the system numerically in an efficient manner. In the case where an analytical solution does exist, we present an asymptotic expansion of the ill-behaving functions that arise; this approach improves the effectiveness of the method in the deep space-charge mode. We also demonstrate the applicability of this approach in the presence of back-emission.

  11. A self-consistent first-principle based approach to model carrier mobility in organic materials

    SciTech Connect

    Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang

    2015-12-31

    Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using a fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC.

  12. Two dimensional self-consistent fluid simulation of rf inductive sources

    SciTech Connect

    DiPeso, G.; Vahedi, V.; Hewett, D.W.; Rognlien, T.D.

    1993-11-17

    The two-dimensional (R - Z) electromagnetic code FMRZ has been written to model inductive sources self-consistently in time. The code models an argon plasma with momentum-transfer, excitation and ionization as electron-neutral reactions and scattering and charge-exchange for the ion-neutral reactions. The electrons and ions are treated as Maxwellian fluid species and a reduced set of Maxwell`s equations is used to advance the electromagnetic fields. The set of equations used in FMRZ is not subject to typical numerical constraints present in many time dynamic codes allowing one to choose appropriate the and space scales to resolve only the frequencies and scale lengths of interest. The model retains nonlinear driving terms which give rise to a pondermotive force that distorts the density profile. Density and power profiles will be used to illustrate the physical effects of various terms in the equations. Trends in average density and temperature compare well with an analytic model.

  13. Hot Tensile Behavior and Self-consistent Constitutive Modeling of TA15 Titanium Alloy Sheets

    NASA Astrophysics Data System (ADS)

    Yang, Lei; Wang, Baoyu; Liu, Gang; Zhao, Huijun; Zhou, Jing

    2015-12-01

    Hot tensile behavior of TA15 sheets with bimodal microstructure was studied through tensile tests from 750 to 850 °C with an interval of 25 °C and at strain rates of 0.001, 0.01, and 0.1 s-1. Results of the tensile tests reveal that the flow stress reaches peak values at specific strains, and then softening or steady-state flow occurs. Metallographic examination of deformed specimens shows that the primary α-phase becomes equiaxed, while the secondary α-phase and the lamellar β-phase are curved until crushed, indicating that the deformation occurred mainly in the secondary α-phase and the lamellar β-phase. A self-consistent model was developed to predict the plastic flow behavior of the TA15 sheets. Model parameters were determined according to the composition contents of individual phases and the stress-strain curves. The stress-strain curves at 775 °C and at the strain rates of 0.001, 0.01, and 0.1 s-1 were predicted by the proposed model, showing good agreement with the experimental results.

  14. Construction of A Self-consistent Landscape for Multistable Gene Regulatory Circuits

    NASA Astrophysics Data System (ADS)

    Lu, Mingyang; Onuchic, Jose; Ben-Jacob, Eshel

    2014-03-01

    Cell fate decisions during embryonic development and tumorigenesis pose a major research challenge in modern developmental and cancer biology. Cell fate decisions between different phenotypes are regulated by multistable gene circuits that give rise to the coexistence of several stable states. Internal and external noise play crucial role in determining the transitions between and the relative stability of the coexisting phenotypes. The deterministic dynamics of these circuits is not derivable from a potential. Yet, motivated by Waddington Epigenetic Landscape, many rely on the notion of effective potential to describe cell fate determination in the presence of noise. Here, we present a construction of a self-consistent landscape (effective potential, W ≡ -ln(probability)), utilizing the Eikonal equation approach (WKB approximation of the corresponding Fokker Planck equation) for the cases of white noise and shot noise. The approach is based on utilizing the method of characteristics in a special way. We also devised a numerical method to efficiently calculate the contour of the potential and the optimal path for the transitions from one stable state to another. We tested the method on the bistable and tristable double inhibition circuits, and we showed that the constructed landscape agrees very well with the numerical simulation of the stochastic equations. We expect this method to be valuable to a wide range of multistable gene circuits.

  15. A New Self-Consistent Field Model of Polymer/Nanoparticle Mixture

    NASA Astrophysics Data System (ADS)

    Chen, Kang; Li, Hui-Shu; Zhang, Bo-Kai; Li, Jian; Tian, Wen-De

    2016-02-01

    Field-theoretical method is efficient in predicting assembling structures of polymeric systems. However, it’s challenging to generalize this method to study the polymer/nanoparticle mixture due to its multi-scale nature. Here, we develop a new field-based model which unifies the nanoparticle description with the polymer field within the self-consistent field theory. Instead of being “ensemble-averaged” continuous distribution, the particle density in the final morphology can represent individual particles located at preferred positions. The discreteness of particle density allows our model to properly address the polymer-particle interface and the excluded-volume interaction. We use this model to study the simplest system of nanoparticles immersed in the dense homopolymer solution. The flexibility of tuning the interfacial details allows our model to capture the rich phenomena such as bridging aggregation and depletion attraction. Insights are obtained on the enthalpic and/or entropic origin of the structural variation due to the competition between depletion and interfacial interaction. This approach is readily extendable to the study of more complex polymer-based nanocomposites or biology-related systems, such as dendrimer/drug encapsulation and membrane/particle assembly.

  16. Effects of order parameter self-consistency in a s±-s junction

    NASA Astrophysics Data System (ADS)

    Rodríguez-Mota, Rosa; Berg, Erez; Pereg-Barnea, T.

    2016-06-01

    The properties of Josephson tunneling between a single-band s -wave superconductor and a two-band s± superconductor are studied, in relation to recent experiments involving iron-based superconductors. We study both a single junction and a loop consisting of two junctions. In both cases, the relative phase between the order parameters of the two superconductors is tuned and the energy of the system is calculated. In a single junction, we find four types of behaviors characterized by the location of minima in the energy/phase relations. These phases include a newly found double minimum junction, which appears only when the order parameters are treated self-consistently. We analyze the loop geometry setup in light of our results for a single junction, where the phase difference in the junctions is controlled by a threaded flux. We find four types of energy/flux relations. These include states for which the energy is minimized when the threaded flux is an integer or half-integer number of flux quanta, a time reversal broken state and a metastable state.

  17. Self-consistent calculation of a spherical particle's motion in a tangle of superfluid vortices

    NASA Astrophysics Data System (ADS)

    Kivotides, Demosthenes; Wilkin, S. Louise

    2007-11-01

    In thermal superfluid turbulenceootnotetextD. Kivotides, Phys. Rev. Lett. 96, 175301 (2006), a superfluid component interacts via mutual friction forces with a normal-fluid component. At present, there are no experimental methods for the direct measurement of the local normal-fluid velocity in such systems. Recently, experimentalistsootnotetextT. Zhang and S. W. Van Sciver, Nature Phys. 1, 36 (2005)^,ootnotetextG. P. Bewley et al,Nature 44, 588 (2006) introduced micron-sized particles in thermal superfluids and measured (using Particle Image Velocimetry) their velocity. What is the relation between the measured particle velocity and the superfluid or normal-fluid velocities? Since superfluid turbulence is characterized by complex tangles of nanometer core size vortices that appear as ideal line vortices at the scale of the particles and reconnect with the latter, the answer to this question is not straightforward. In response to these matters, we have recently developed methodsootnotetextD. Kivotides et al, J. Low Temp. Phys. 144, 121 (2006) for the self-consistent computation of vortex-particle interactions that treat successfully reconnections. We report results of such calculations that, by corresponding directly to superfluid turbulence experiments, provide clues for their understanding.

  18. Voigt, Reuss, Hill, and self-consistent techniques for modeling ultrasonic scattering

    NASA Astrophysics Data System (ADS)

    Kube, Christopher M.; Turner, Joseph A.

    2015-03-01

    An elastic wave propagating in a metal loses a portion of its energy from scattering caused by acoustic impedance differences existing at the boundaries of anisotropic grains. Theoretical scattering models capture this phenomena by assuming the incoming wave is described by an average elastic moduli tensor Cijkl0(x) that is perturbed by a grain with elasticity Cijkl(x') where the scattering event occurs when x = x'. Previous models have assumed that Cijkl0(x) is the Voigt average of the single-crystal elastic moduli tensor. However, this assumption may be incorrect because the Voigt average overestimates the wave's phase velocity. Thus, the use of alternate definitions of Cijkl0(x) to describe the incoming wave is posed. Voigt, Reuss, Hill, and self-consistent definitions of Cijkl0(x) are derived in the context of ultrasonic scattering models. The scattering-based models describing ultrasonic backscatter, attenuation, and diffusion are shown to be highly dependent on the definition of Cijkl0(x) .

  19. Self-consistent theory and simulation of quasiuniform states in thin rectangular magnetic nanoparticles

    SciTech Connect

    Tartakovskaya, E. V.; Tucker, J. W.; Ivanov, B. A.

    2001-06-15

    A self-consistent theory of the ground-state nonuniform magnetization distribution in small magnetic nanoelements is proposed, valid for thicknesses much less than the exchange length, and with natural fulfillment of boundary conditions allowing application to a variety of element shapes. The theory is applied to rectangular 2p{sub 1}l{times}2p{sub 2}l{times}2l permalloy elements. In contrast to that of square elements, there exists a range of particle sizes having an {open_quotes}intermediate{close_quotes} ground state (mixed flower and leaf symmetries) with average magnetization inclined at {var_phi} to the longer edge. With increasing p{sub 1}/p{sub 2} (p{sub 2} fixed), {var_phi} gradually decreases to zero (flower state). This intermediate{r_arrow}flower transition is of the second type, unlike the leaf{r_arrow}flower transition (first type) observed in square elements with reduction in p{sub 1}(=p{sub 2}). Simulation results support the analytic theory. {copyright} 2001 American Institute of Physics.

  20. Relativistic self-consistent mean-field description of Sm isotopes

    NASA Astrophysics Data System (ADS)

    Karim, Afaque; Ahmad, Shakeb

    2015-12-01

    The evolution of the shape from the spherical to the axially deformed shapes of the neutron-rich, even-even Sm-164144 transitional nuclei is investigated. The investigations are performed with explicit density-dependent meson-nucleon and point-coupling models within the framework of the covariant density functional theory. A nonlinear meson-nucleon coupling model represented by the NL3* parametrization of the relativistic mean-field Lagrangian has also been used. The bulk and the microscopic properties of these nuclei have been investigated to analyze the phase-transition region and the critical-point behavior. The microscopic and self-consistent quadrupole deformation-constrained calculations show a clear shape change for even-even Sm isotopes with N =82 -102 . The potential energy surfaces for 148Sm,150Sm , and 152Sm obtained using different interactions are found to be relatively flat, which may be the possible critical-point nuclei. By examining the single-particle spectra, it is found that these nuclei distribute more uniformly as compared to other isotopes. Investigations also support the proposed shell-closure properties of 162Sm. Overall good agreement is found within the different models used and between the calculated and experimental results wherever available.

  1. Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics.

    PubMed

    Toscano, Giuseppe; Straubel, Jakob; Kwiatkowski, Alexander; Rockstuhl, Carsten; Evers, Ferdinand; Xu, Hongxing; Mortensen, N Asger; Wubs, Martijn

    2015-01-01

    The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where surface effects due to electron density spill-out in free space cannot be neglected. Here we address the fundamental question whether the description of surface effects in plasmonics necessarily requires a fully quantum-mechanical ab initio approach. We present a self-consistent hydrodynamic model (SC-HDM), where both the ground state and the excited state properties of an inhomogeneous electron gas can be determined. With this method we are able to explain the size-dependent surface resonance shifts of Na and Ag nanowires and nanospheres. The results we obtain are in good agreement with experiments and more advanced quantum methods. The SC-HDM gives accurate results with modest computational effort, and can be applied to arbitrary nanoplasmonic systems of much larger sizes than accessible with ab initio methods. PMID:26013263

  2. Self-consistent simulations of heavy-ion beams interacting with electron-clouds

    NASA Astrophysics Data System (ADS)

    Vay, J.-L.; Furman, M. A.; Seidl, P. A.; Cohen, R. H.; Friedman, A.; Grote, D. P.; Kireeff Covo, M.; Molvik, A. W.; Stoltz, P. H.; Veitzer, S.; Verboncoeur, J. P.

    2007-07-01

    Electron clouds and rising desorbed gas pressure limit the performance of many existing accelerators and, potentially, that of future accelerators including heavy-ion warm-dense matter and fusion drivers. For the latter, self-consistent simulation of the interaction of the heavy-ion beam(s) with the electron cloud is necessary. To this end, we have merged the two codes WARP (HIF accelerator code) and POSINST (high-energy e-cloud build-up code), and added modules for neutral gas molecule generation, gas ionization, and electron tracking algorithms in magnetic fields with large time steps. The new tool is being benchmarked against the High-Current Experiment (HCX) and good agreement has been achieved. The simulations have also aided diagnostic interpretation and have identified unanticipated physical processes. We present the "roadmap" describing the different modules and their interconnections, along with detailed comparisons with HCX experimental results, as well as a preliminary application to the modeling of electron clouds in the Large Hadron Collider.

  3. Effect of twinning on texture evolution of depleted uranium using a viscoplastic self-consistent model

    SciTech Connect

    Ho, J.; Garmestani, H.; Burrell, R.; Belvin, A.; Li, D.; McDowell, D.; Rollett, A.

    2012-07-01

    Ductility and fracture toughness is a major stumbling block in using depleted uranium as a structural material. The ability to correctly model deformation of uranium can be used to create process path methods to improve its structural design ability. The textural evolution of depleted uranium was simulated using a visco-plastic self consistent model and analyzed by comparing pole figures of the simulations and experimental samples. Depleted uranium has the same structure as alpha uranium, which is an orthorhombic phase of uranium. Both deformation slip and twin systems were compared. The VPSC model was chosen to simulate this material because the model encompasses both low-symmetry materials as well as twinning in materials. This is of particular interest since depleted uranium has a high propensity for twinning, which dominates deformation and texture evolution. Simulated results were compared to experimental results to measure the validity of the model. One specific twin system, the {l_brace}176{r_brace}[512] twin, was of specific notice. The VPSC model was used to simulate the influence of this twin on depleted uranium and was compared with a mechanically shocked depleted uranium sample. Under high strain rate shock deformation conditions, the {l_brace}176{r_brace}[512] twin system appears to be a dominant deformation system. By simulating a compression process using the VPSC model with the {l_brace}176{r_brace}[512] twin as the dominant deformation mode, a favorable comparison could be made between the experimental and simulated textures. (authors)

  4. Comprehensive and fully self-consistent modeling of modern semiconductor lasers

    NASA Astrophysics Data System (ADS)

    Nakwaski, W.; Sarzał, R. P.

    2016-02-01

    The fully self-consistent model of modern semiconductor lasers used to design their advanced structures and to understand more deeply their properties is given in the present paper. Operation of semiconductor lasers depends not only on many optical, electrical, thermal, recombination, and sometimes mechanical phenomena taking place within their volumes but also on numerous mutual interactions between these phenomena. Their experimental investigation is quite complex, mostly because of miniature device sizes. Therefore, the most convenient and exact method to analyze expected laser operation and to determine laser optimal structures for various applications is to examine the details of their performance with the aid of a simulation of laser operation in various considered conditions. Such a simulation of an operation of semiconductor lasers is presented in this paper in a full complexity of all mutual interactions between the above individual physical processes. In particular, the hole-burning effect has been discussed. The impacts on laser performance introduced by oxide apertures (their sizes and localization) have been analyzed in detail. Also, some important details concerning the operation of various types of semiconductor lasers are discussed. The results of some applications of semiconductor lasers are shown for successive laser structures.

  5. Average intragranular misorientation trends in polycrystalline materials predicted by a viscoplastic self-consistent approach

    SciTech Connect

    Lebensohn, Ricardo A.; Zecevic, Miroslav; Knezevic, Marko; McCabe, Rodney J.

    2015-12-15

    Here, this work presents estimations of average intragranular fluctuations of lattice rotation rates in polycrystalline materials, obtained by means of the viscoplastic self-consistent (VPSC) model. These fluctuations give a tensorial measure of the trend of misorientation developing inside each single crystal grain representing a polycrystalline aggregate. We first report details of the algorithm implemented in the VPSC code to estimate these fluctuations, which are then validated by comparison with corresponding full-field calculations. Next, we present predictions of average intragranular fluctuations of lattice rotation rates for cubic aggregates, which are rationalized by comparison with experimental evidence on annealing textures of fcc and bcc polycrystals deformed in tension and compression, respectively, as well as with measured intragranular misorientation distributions in a Cu polycrystal deformed in tension. The orientation-dependent and micromechanically-based estimations of intragranular misorientations that can be derived from the present implementation are necessary to formulate sound sub-models for the prediction of quantitatively accurate deformation textures, grain fragmentation, and recrystallization textures using the VPSC approach.

  6. Physical Properties of Tidal Features of Interacting Disk Galaxies: Three-dimensional Self-consistent Simulations

    NASA Astrophysics Data System (ADS)

    Oh, Sang Hoon; Kim, Woong-Tae; Lee, Hyung Mok

    2015-08-01

    We investigate the physical properties of non-axisymmetric features in a disk of a Milky-Way type galaxy created by a tidal interaction with its companion using self-consistent three-dimensional N-body simulations. By varying the companion mass and the pericenter distance, we explore various situations with different tidal strength parameterized by the relative tidal force P or the relative imparted momentum S. A stronger interaction results in a stronger but less wound tail that forms earlier. We find that formation of a stellar tidal tail in the outer part of the disk requires P ≳ 0.05 or S ≳ 0.07. Similarly, a strong tidal forcing produces stronger, more loosely wound spiral arms in the inner parts. The arms are approximately logarithmic in shape, with their amplitude and pitch angle decaying with time. The pattern speed of the arms decreases with radius and is close to the Ω-κ/2 curve, with Ω and κ denoting the angular and epicyclic frequencies, respectively, suggesting that the tidally-induced spiral arms are most likely kinematic density waves weakly modified by self-gravity. The three-dimensional density structure of the arms in non-linear regime is well described by the concentrated model while the arms in linear regime the sinusoidal model fits well. We also demonstrate that dynamical friction between interacting galaxies transfers the orbital angular momentum of one galaxy to the spin angular momentum of the companion’s halo.

  7. Self-consistent second-order Green's function perturbation theory for periodic systems

    NASA Astrophysics Data System (ADS)

    Rusakov, Alexander A.; Zgid, Dominika

    2016-02-01

    Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green's function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

  8. Self-consistent Powerful Radio-wave Absorption by Artificial Ionosphere Turbulence

    NASA Astrophysics Data System (ADS)

    Kochetov, Andrey; Menkova, Uliya; Grach, Savely

    The numerical simulations of non-linear Schrodinger equation in inhomogeneous plasma layer with pumping and damping are carried out to investigate the influence of self-consistent incident powerful electromagnetic wave absorption in the regions of plasma turbulence excitation to reflection index dynamics. The damping of electromagnetic wave is taking into account by including in the set of equations (Kochetov A.V., Mironov V. A., Terina G.I., Strong Turbulence Effects in Artificially Disturbed Ionosphere, Adv. Space.Res. 2002,vol.29, No.9, p.1369) imaginary part of plasma dielectric permitivity in the vicinity of wave reflection point in the regions with strong electromagnetic field. The large range of damping parameters: threshold, decrement; different amplitude dependence, including hysteretic one, is studied, in particular, in correlation to (V. D. Shapiro, V. I. Shevchenko, Handbook of Plasma Physics, Eds. A. A. Galeev, R N. Sudan, Elsevier, 1984, vol.2, p.119). It is obtained for some regimes that the calculated reflection index dynamics agrees qualitatively to the experimental results (B. Thide, E. N. Sergeev, S. M. Grach,T. B. Leyser, T. D. Carrozi, Competition between Langmuir and upper hybrid turbulence in an HF pumped ionosphere, Phys. Rev. Lett., 2005, vol. 95, no.25, p. 255002). The work is supported in part by Russian Foundation for Basic Research by the grant No. 06-02-17334.

  9. Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency

    NASA Astrophysics Data System (ADS)

    Peters, Baron; Bolhuis, Peter G.; Mullen, Ryan G.; Shea, Joan-Emma

    2013-02-01

    We propose a method for identifying accurate reaction coordinates among a set of trial coordinates. The method applies to special cases where motion along the reaction coordinate follows a one-dimensional Smoluchowski equation. In these cases the reaction coordinate can predict its own short-time dynamical evolution, i.e., the dynamics projected from multiple dimensions onto the reaction coordinate depend only on the reaction coordinate itself. To test whether this property holds, we project an ensemble of short trajectory swarms onto trial coordinates and compare projections of individual swarms to projections of the ensemble of swarms. The comparison, quantified by the Kullback-Leibler divergence, is numerically performed for each isosurface of each trial coordinate. The ensemble of short dynamical trajectories is generated only once by sampling along an initial order parameter. The initial order parameter should separate the reactants and products with a free energy barrier, and distributions on isosurfaces of the initial parameter should be unimodal. The method is illustrated for three model free energy landscapes with anisotropic diffusion. Where exact coordinates can be obtained from Kramers-Langer-Berezhkovskii-Szabo theory, results from the new method agree with the exact results. We also examine characteristics of systems where the proposed method fails. We show how dynamical self-consistency is related (through the Chapman-Kolmogorov equation) to the earlier isocommittor criterion, which is based on longer paths.

  10. Self-consistent modeling of terahertz waveguide and cavity with frequency-dependent conductivity

    SciTech Connect

    Huang, Y. J.; Chu, K. R.; Thumm, M.

    2015-01-15

    The surface resistance of metals, and hence the Ohmic dissipation per unit area, scales with the square root of the frequency of an incident electromagnetic wave. As is well recognized, this can lead to excessive wall losses at terahertz (THz) frequencies. On the other hand, high-frequency oscillatory motion of conduction electrons tends to mitigate the collisional damping. As a result, the classical theory predicts that metals behave more like a transparent medium at frequencies above the ultraviolet. Such a behavior difference is inherent in the AC conductivity, a frequency-dependent complex quantity commonly used to treat electromagnetics of metals at optical frequencies. The THz region falls in the gap between microwave and optical frequencies. However, metals are still commonly modeled by the DC conductivity in currently active vacuum electronics research aimed at the development of high-power THz sources (notably the gyrotron), although a small reduction of the DC conductivity due to surface roughness is sometimes included. In this study, we present a self-consistent modeling of the gyrotron interaction structures (a metallic waveguide or cavity) with the AC conductivity. The resulting waveguide attenuation constants and cavity quality factors are compared with those of the DC-conductivity model. The reduction in Ohmic losses under the AC-conductivity model is shown to be increasingly significant as the frequency reaches deeper into the THz region. Such effects are of considerable importance to THz gyrotrons for which the minimization of Ohmic losses constitutes a major design consideration.

  11. Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

    PubMed

    Kowalczyk, Tim; Le, Khoa; Irle, Stephan

    2016-01-12

    We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces. PMID:26587877

  12. Optical Pattern Formation in Spatially Bunched Atoms: A Self-Consistent Model and Experiment

    NASA Astrophysics Data System (ADS)

    Schmittberger, Bonnie L.; Gauthier, Daniel J.

    2014-05-01

    The nonlinear optics and optomechanical physics communities use different theoretical models to describe how optical fields interact with a sample of atoms. There does not yet exist a model that is valid for finite atomic temperatures but that also produces the zero temperature results that are generally assumed in optomechanical systems. We present a self-consistent model that is valid for all atomic temperatures and accounts for the back-action of the atoms on the optical fields. Our model provides new insights into the competing effects of the bunching-induced nonlinearity and the saturable nonlinearity. We show that it is crucial to keep the fifth and seventh-order nonlinearities that arise when there exists atomic bunching, even at very low optical field intensities. We go on to apply this model to the results of our experimental system where we observe spontaneous, multimode, transverse optical pattern formation at ultra-low light levels. We show that our model accurately predicts our experimentally observed threshold for optical pattern formation, which is the lowest threshold ever reported for pattern formation. We gratefully acknowledge the financial support of the NSF through Grant #PHY-1206040.

  13. Self-consistent evolution models for slow CMEs up to 1 AU

    NASA Astrophysics Data System (ADS)

    Poedts, S.; Pomoell, J.; Zuccarello, F. P.

    2016-02-01

    Our 2.5D (axi-symmetric) self-consistent numerical magneto-hydrodynamics (MHD) models for the onset of CMEs under solar minimum conditions and for their interaction with coronal streamers and subsequent evolution up to 1 AU, are presented and discussed. The CMEs are initiated by magnetic flux emergence/cancellation and/or by shearing the magnetic foot points of a magnetic arcade which is positioned above or below the equatorial plane and embedded in a larger helmet streamer. The overlying magnetic streamer field then deflects the CMEs towards the equator, and the deflection path is dependent on the driving velocity. The core of the CME, created during the onset process, contains a magnetic flux rope and the synthetic white light images often show the typical three-part CME structure. The resulting CMEs propagate only slightly faster than the background solar wind, but this small excess speed is high enough to create a fast MHD shock wave from a distance of 0.25 AU onwards. At 1 AU, the plasma shows the typical characteristics of a magnetic cloud, and the simulated data are in good agreement with the (ACE) observations.

  14. A self-consistent field study of a hydrocarbon droplet at the air-water interface.

    PubMed

    Hilz, Emilia; Leermakers, Frans A M; Vermeer, Arnoldus W P

    2012-04-14

    A molecularly detailed self-consistent field (SCF) approach is applied to describe a sessile hydrocarbon droplet placed at the air-water interface. Predictions of the contact angle for macroscopic droplets follow from using Neumann's equation, wherein the macroscopic interfacial tensions are computed from one-gradient calculations for flat interfaces. A two-gradient cylindrical coordinate system with mirror-like boundary conditions is used to analyse the three dimensional shape of the nano-scale oil droplet at the air-water interface. These small droplets have a finite value of the Laplace pressure and concomitant line tension. It has been calculated that the oil-water and oil-vapour interfacial tensions are curvature dependent and increase slightly with increasing interfacial curvature. In contrast, the line tension tends to decrease with curvature. In all cases there is only a weak influence of the line tension on the droplet shape. We therefore argue that the nano-scale droplets, which are described in the SCF approach, are representative for macroscopic droplets and that the method can be used to efficiently generate accurate information on the spreading of oil droplets at the air-water interface in molecularly more complex situations. As an example, non-ionic surfactants have been included in the system to illustrate how a molecularly more complex situation will change the wetting properties of the sessile drop. This short forecast is aimed to outline and to stress the potential of the method. PMID:22395192

  15. Morphology diagrams for A2B copolymer melts: real-space self-consistent field theory

    SciTech Connect

    Kumar, Rajeev; Sides, Scott; Mays, Jimmy; Li, Yige; Sumpter, Bobby G

    2012-01-01

    Morphology diagrams for A2B copolymer melts are constructed using real-space self-consistent field theory (SCFT). In particular, the effect of architectural asymmetry on the morphology diagram is studied. It is shown that asymmetry in the lengths of A arms in the A2B copolymer melts aids in the microphase separation. As a result, the disorder-order transition boundaries for the A2B copolymer melts are shown to shift downward in terms of N, and N being the Flory s chi parameter and the total number of the Kuhn segments,respectively, in comparison with the A2B copolymers containing symmetric A arms. Furthermore, perforated lamellar (PL) and a micelle-like (M) microphase segregated morphologies are found to compete with the classical morphologies namely, lamellar, cylinders, spheres and gyroid. The PL morphology is found to be stable for A2B copolymers containing asymmetric A arms and M is found to be metastable for the parameter range explored in this work.

  16. Electron acceleration in combined intense laser fields and self-consistent quasistatic fields in plasma

    SciTech Connect

    Qiao Bin; He, X.T.; Zhu Shaoping; Zheng, C.Y.

    2005-08-15

    The acceleration of plasma electron in intense laser-plasma interaction is investigated analytically and numerically, where the conjunct effect of laser fields and self-consistent spontaneous fields (including quasistatic electric field E{sub s}{sup l}, azimuthal quasistatic magnetic field B{sub s{theta}} and the axial one B{sub sz}) is completely considered for the first time. An analytical relativistic electron fluid model using test-particle method has been developed to give an explicit analysis about the effects of each quasistatic fields. The ponderomotive accelerating and scattering effects on electrons are partly offset by E{sub s}{sup l}, furthermore, B{sub s{theta}} pinches and B{sub sz} collimates electrons along the laser axis. The dependences of energy gain and scattering angle of electron on its initial radial position, plasma density, and laser intensity are, respectively, studied. The qualities of the relativistic electron beam (REB), such as energy spread, beam divergence, and emitting (scattering) angle, generated by both circularly polarized (CP) and linearly polarized (LP) lasers are studied. Results show CP laser is of clear advantage comparing to LP laser for it can generate a better REB in collimation and stabilization.

  17. Self consistent solution of the tJ model in the overdoped regime

    NASA Astrophysics Data System (ADS)

    Shastry, B. Sriram; Hansen, Daniel

    2013-03-01

    Detailed results from a recent microscopic theory of extremely correlated Fermi liquids, applied to the t-J model in two dimensions, are presented. The theory is to second order in a parameter λ, and is valid in the overdoped regime of the tJ model. The solution reported here is from Ref, where relevant equations given in Ref are self consistently solved for the square lattice. Thermodynamic variables and the resistivity are displayed at various densities and T for two sets of band parameters. The momentum distribution function and the renormalized electronic dispersion, its width and asymmetry are reported along principal directions of the zone. The optical conductivity is calculated. The electronic spectral function A (k , ω) probed in ARPES, is detailed with different elastic scattering parameters to account for the distinction between LASER and synchrotron ARPES. A high (binding) energy waterfall feature, sensitively dependent on the band hopping parameter t' is noted. This work was supported by DOE under Grant No. FG02-06ER46319.

  18. Photoelectron Effects on the Self-Consistent Potential in the Collisionless Polar Wind

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Liemohn, M. W.; Moore, T. E.

    1997-01-01

    The presence of unthermalized photoelectrons in the sunlit polar cap leads to an enhanced ambipolar potential drop and enhanced upward ion acceleration. Observations in the topside ionosphere have led to the conclusion that large-scale electrostatic potential drops exist above the spacecraft along polar magnetic field lines connected to regions of photoelectron production. A kinetic approach is used for the O(+), H(+), and photoelectron (p) distributions, while a fluid approach is used to describe the thermal electrons (e) and self-consistent electric field (E(sub II)) electrons are allowed to carry a flux that compensates for photoelectron escape, a critical assumption. Collisional processes are excluded, leading to easier escape of polar wind particles and therefore to the formation of the largest potential drop consistent with this general approach. We compute the steady state electric field enhancement and net potential drop expected in the polar wind due to the presence of photoelectrons as a function of the fractional photoelectron content and the thermal plasma characteristics. For a set of low-altitude boundary conditions typical of the polar wind ionosphere, including 0.1% photoelectron content, we found a potential drop from 500 km to 5 R(sub E) of 6.5 V and a maximum thermal electron temperature of 8800 K. The reasonable agreement of our results with the observed polar wind suggests that the assumptions of this approach are valid.

  19. Self-consistent spectra from radiative GRMHD simulations of accretion on to Sgr A*

    NASA Astrophysics Data System (ADS)

    Drappeau, S.; Dibi, S.; Dexter, J.; Markoff, S.; Fragile, P. C.

    2013-05-01

    We present the first spectral energy distributions produced self-consistently by 2.5D general relativistic magnetohydrodynamical (GRMHD) numerical simulations, where radiative cooling is included in the dynamical calculation. As a case study, we focus on the accretion flow around the supermassive black hole in the Galactic Centre, Sagittarius A* (Sgr A*), which has the best constrained physical parameters. We compare the simulated spectra to the observational data of Sgr A* and explore the parameter space of our model to determine the effect of changing the initial magnetic field configuration, the ion-to-electron temperature ratio Ti/Te and the target accretion rate. We find the best description of the data for a mass accretion rate of ˜10-9 M⊙ yr-1, and rapid spin (0.7 < a* < 0.9). The submillimetre peak flux seems largely independent of initial conditions, while the higher energies can be very sensitive to the initial magnetic field configuration. Finally, we also discuss flaring features observed in some simulations, which may be due to artefacts of the 2D configuration.

  20. Self-consistent description of electrokinetic phenomena in particle-based simulations

    PubMed Central

    de Pablo, Juan J.

    2015-01-01

    A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green’s function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. The method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects. PMID:26156466

  1. Atomic self-consistent-field program by the basis set expansion method: Columbus version

    NASA Astrophysics Data System (ADS)

    Pitzer, Russell M.

    2005-08-01

    A revised and extended (Columbus) version of the Chicago atomic self-consistent-field (Hartree-Fock) program of 1963 is described. Its principal present use is in developing Gaussian basis sets for molecular calculations. Complete memory allocation (using Fortran 90) has been added as well as improved integral formulas and efficient and simple programming features. Energy-expression coefficients have been added sufficient to treat the ground states of all atoms to the extent that Russell-Saunders (LS) coupling applies. Excited states with large angular-momentum orbitals can be treated. Relativistic effects can be included to the extent possible with relativistic effective core potentials. A review of earlier work is included. Program summaryProgram title: atmscf Catalogue identifier: ADVR Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVR Program available from: CPC Program Library, Queen's University of Belfast, N. Ireland Programming language: Fortran 90 Computer: Sun, SGI, PC Operating system: Solaris, Irix, Linux RAM: 10 Mbytes No. of lines in distributed program, including test data, etc.: 2113 No. of bytes in distributed program, including test data, etc.: 15 379 Distribution format: tar.gz Nature of problem: Energies and wave functions, at the Hartree-Fock level Solution method: Expansions in Gaussian or Slater functions. Iterative minimization of the total energy. Optimization of exponential parameters. Used frequently for developing Gaussian basis sets for molecular use Running time: Typical 30 s per calculation

  2. Large-scale GW software development

    NASA Astrophysics Data System (ADS)

    Kim, Minjung; Mandal, Subhasish; Mikida, Eric; Jindal, Prateek; Bohm, Eric; Jain, Nikhil; Kale, Laxmikant; Martyna, Glenn; Ismail-Beigi, Sohrab

    Electronic excitations are important in understanding and designing many functional materials. In terms of ab initio methods, the GW and Bethe-Saltpeter Equation (GW-BSE) beyond DFT methods have proved successful in describing excited states in many materials. However, the heavy computational loads and large memory requirements have hindered their routine applicability by the materials physics community. We summarize some of our collaborative efforts to develop a new software framework designed for GW calculations on massively parallel supercomputers. Our GW code is interfaced with the plane-wave pseudopotential ab initio molecular dynamics software ``OpenAtom'' which is based on the Charm++ parallel library. The computation of the electronic polarizability is one of the most expensive parts of any GW calculation. We describe our strategy that uses a real-space representation to avoid the large number of fast Fourier transforms (FFTs) common to most GW methods. We also describe an eigendecomposition of the plasmon modes from the resulting dielectric matrix that enhances efficiency. This work is supported by NSF through Grant ACI-1339804.

  3. Ab initio quasiparticle band structure of ABA and ABC-stacked graphene trilayers

    NASA Astrophysics Data System (ADS)

    Menezes, Marcos G.; Capaz, Rodrigo B.; Louie, Steven G.

    2014-01-01

    We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density-functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit the DFT and GW π bands to a low-energy tight-binding model, which is found to reproduce very well the observed features near the K point. The values of the extracted hopping parameters are reported and compared with available theoretical and experimental data. For both stackings, the self-energy corrections lead to a renormalization of the Fermi velocity, an effect also observed in previous calculations on monolayer graphene. They also increase the separation between the higher-energy bands, which is proportional to the nearest-neighbor interlayer hopping parameter γ1. Both features are brought to closer agreement with experiment through the self-energy corrections. Finally, other effects, such as trigonal warping, electron-hole asymmetry, and energy gaps, are discussed in terms of the associated parameters.

  4. Ab Initio Study of Quasiparticle and Excitonic Properties of MoS2

    NASA Astrophysics Data System (ADS)

    Qiu, Diana; Jornada, Felipe; Louie, Steven

    2013-03-01

    MoS2 is a layered, transition-metal dichalcogenide that can be cleaved into single-layer sheets, in a manner similar to graphene. Monolayer MoS2 has a direct band gap, strong spin-orbit coupling and strongly enhanced photoluminescence, compared with the bulk. MoS2's interesting electronic and optical properties mean that it could have many applications in single-layer electronic devices, but on the theoretical level, when many-electron interaction effects are included, there is still some uncertainty about the quasiparticle and excitonic properties of MoS2. We use first-principles calculations to study the quasiparticle band structure and optical absorption spectrum of MoS2 at the GW +BSE level. We include spin-orbit coupling as a perturbation either before or after the GW calculation of the band structure, and we demonstrate that our calculations are fully converged with respect to the dielectric cutoff and summation over empty bands. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by NERSC.

  5. Self-consistent stability analysis of ablation fronts in inertial confinement fusion

    NASA Astrophysics Data System (ADS)

    Goncharov, Valeri N.

    1998-09-01

    wavelengths, and the growth rate of the perturbations is reduced by transverse thermal conduction, finite density- gradient scale-length, and mass flow across the ablation region. In order to apply the self-consistent analytic theory to target designs relevant to ICF experiments, a simple procedure is developed to determine the Froude number, the effective power index for thermal conduction /nu, and the characteristic width L0 of laser-accelerated ablation fronts. These parameters are determined by fitting the density and pressure profiles obtained from one-dimensional numerical simulations with the analytic isobaric profiles of H. J. Kull and S. I. Anisimov (Phys. Fluids 29, 2067 (1986)). These quantities are then used to calculate the growth rate of the ablative Rayleigh- Taylor instability using the developed theory. In addition, the complicated analytical growth rate formula is fitted by a simplified Takabe-like formula γfit=αfit/sqrt[kg]- βfitkVa that can be used for a quick growth-rate estimate. Based on the results of the self- consistent theory, a sharp-boundary model is developed to determine the perturbation growth of long-wavelength modes (kLmin/ll1) in unsteady equilibria. The application of such a model to the acceleration phase instability in spherical targets relevant to ICF experiments shows that the perturbation growth caused by the hydrodynamic instabilities would severely distort the imploding shell. It is shown that modulating the laser intensity imposes large-amplitude oscillations of the acceleration and reduces the instability growth (dynamic stabilization). The conclusion of the sharp-boundary model is confirmed by multidimensional numerical simulation.

  6. Self-consistent quasi-static parallel electric field associated with substorm growth phase

    NASA Astrophysics Data System (ADS)

    Le Contel, O.; Pellat, R.; Roux, A.

    2000-06-01

    A new approach is proposed to calculate the self-consistent parallel electric field associated with the response of a plasma to quasi-static electromagnetic perturbations (ωself-consistently the radial transport of particles during the substorm growth phase. LC00 used an expansion in the small parameter Te/Ti (Te/Ti is typically 0.1 to 0.2 in the plasma sheet) to solve the quasi-neutrality condition (QNC). To the lowest order in Te/Ti<1, they found that the QNC implies (1) the existence of a global electrostatic potential Φ0 which strongly modifies the perpendicular transport of the plasma and (2) the parallel electric field vanishes. In the present study, we solve the QNC to the next order in Te/Ti and show that a field-aligned potential drop proportional to Te/Ti does develop. We compute explicitly this potential drop in the case of the substorm growth phase modeled as in LC00. This potential drop has been calculated analytically for two regimes of parameters, ωd<ω and ωd>ω (ωd being the bounce averaged magnetic drift frequency equal to kyvd, where ky is the wave number in the y direction and vd the bounce averaged magnetic drift velocity). The first regime (ωd<ω) corresponds to small particle

  7. Self-consistent microwave field and plasma discharge simulations for a moderate pressure hydrogen discharge reactor

    NASA Astrophysics Data System (ADS)

    Hassouni, K.; Grotjohn, T. A.; Gicquel, A.

    1999-07-01

    A self-consistent two-dimensional model of the electromagnetic field and the plasma in a hydrogen discharge system has been developed and tested in comparison to experimental measurements. The reactor studied is a 25 cm diameter resonant cavity structure operating at 2.45 GHz with a silica belljar of 10 cm diameter and 17 cm height contained within the microwave cavity. The inside of the belljar where the discharge occurs contains a substrate holder of 5 cm diameter that is used to hold substrates for diamond deposition. The electromagnetic field model solves for the microwave fields using a finite difference time-domain solution of Maxwell's equations. The plasma model is a three energy mode (gas, molecular vibration, and electron) and nine species (H2, H, H(n=2), H(n=3), H+, H2+, H3+, H-, electron) model which accounts for non-Boltzmann electron distribution function and has 35 reactions. Simulated characteristics of the reactor in two dimensions include gas temperature, electron temperature, electron density, atomic hydrogen molar fraction, microwave power absorption, and microwave fields. Comparisons of the model are made with close agreement to several experimental measurements including coherent anti-Stokes Raman Spectroscopy measurement of H2 temperature versus position above the substrate, Doppler broadening optical emission spectroscopy (OES) measurements of H temperature versus pressure, actinometry measurements of the relative H atom concentration, Hα OES intensity measurements versus position, and microwave electric field measurements. The parameter range studied includes pressures of 2500-11 000 Pa, microwave powers of 300-2000 W, and three vertical positions of the substrate holder.

  8. Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections

    NASA Astrophysics Data System (ADS)

    Hermes, Matthew R.; Keçeli, Murat; Hirata, So

    2012-06-01

    In the size-extensive vibrational self-consistent field (XVSCF) method introduced earlier [M. Keçeli and S. Hirata, J. Chem. Phys. 135, 134108 (2011)], 10.1063/1.3644895, only a small subset of even-order force constants that can form connected diagrams were used to compute extensive total energies and intensive transition frequencies. The mean-field potentials of XVSCF formed with these force constants have been shown to be effectively harmonic, making basis functions, quadrature, or matrix diagonalization in the conventional VSCF method unnecessary. We introduce two size-consistent VSCF methods, XVSCF(n) and XVSCF[n], for vibrationally averaged geometries in addition to energies and frequencies including anharmonic effects caused by up to the nth-order force constants. The methods are based on our observations that a small number of odd-order force constants of certain types can form open, connected diagrams isomorphic to the diagram of the mean-field potential gradients and that these nonzero gradients shift the potential minima by intensive amounts, which are interpreted as anharmonic geometry corrections. XVSCF(n) evaluates these mean-field gradients and force constants at the equilibrium geometry and estimates this shift accurately, but approximately, neglecting the coupling between these two quantities. XVSCF[n] solves the coupled equations for geometry corrections and frequencies with an iterative algorithm, giving results that should be identical to those of VSCF when applied to an infinite system. We present the diagrammatic and algebraic definitions, algorithms, and initial implementations as well as numerical results of these two methods. The results show that XVSCF(n) and XVSCF[n] reproduce the vibrationally averaged geometries of VSCF for naphthalene and anthracene in their ground and excited vibrational states accurately at fractions of the computational cost.

  9. Investigation of electron-atom/molecule scattering resonances: Two complex multiconfigurational self-consistent field approaches

    SciTech Connect

    Samanta, Kousik; Yeager, Danny L.

    2015-01-22

    Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.

  10. Modeling Extreme Solar Energetic Particle Acceleration with Self-Consistent Wave Generation

    NASA Astrophysics Data System (ADS)

    Arthur, A. D.; le Roux, J. A.

    2015-12-01

    Observations of extreme solar energetic particle (SEP) events associated with coronal mass ejection driven shocks have detected particle energies up to a few GeV at 1 AU within the first ~10 minutes to 1 hour of shock acceleration. Whether or not acceleration by a single shock is sufficient in these events or if some combination of multiple shocks or solar flares is required is currently not well understood. Furthermore, the observed onset times of the extreme SEP events place the shock in the corona when the particles escape upstream. We have updated our focused transport theory model that has successfully been applied to the termination shock and traveling interplanetary shocks in the past to investigate extreme SEP acceleration in the solar corona. This model solves the time-dependent Focused Transport Equation including particle preheating due to the cross shock electric field and the divergence, adiabatic compression, and acceleration of the solar wind flow. Diffusive shock acceleration of SEPs is included via the first-order Fermi mechanism for parallel shocks. To investigate the effects of the solar corona on the acceleration of SEPs, we have included an empirical model for the plasma number density, temperature, and velocity. The shock acceleration process becomes highly time-dependent due to the rapid variation of these coronal properties with heliocentric distance. Additionally, particle interaction with MHD wave turbulence is modeled in terms of gyroresonant interactions with parallel propagating Alfven waves. However, previous modeling efforts suggest that the background amplitude of the solar wind turbulence is not sufficient to accelerate SEPs to extreme energies over the short time scales observed. To account for this, we have included the transport and self-consistent amplification of MHD waves by the SEPs through wave-particle gyroresonance. We will present the results of this extended model for a single fast quasi-parallel CME driven shock in the

  11. A Fully Self-consistent Multi-layered Model of Jupiter

    NASA Astrophysics Data System (ADS)

    Kong, Dali; Zhang, Keke; Schubert, Gerald

    2016-08-01

    We construct a three-dimensional, fully self-consistent, multi-layered, non-spheroidal model of Jupiter consisting of an inner core, a metallic electrically conducting dynamo region, and an outer molecular electrically insulating envelope. We assume that the Jovian zonal winds are on cylinders parallel to the rotation axis but, due to the effect of magnetic braking, are confined within the outer molecular envelope. We also assume that the location of the molecular-metallic interface is characterized by its equatorial radius {{HR}}e, where R e is the equatorial radius of Jupiter at the 1 bar pressure level and H is treated as a parameter of the model. We solve the relevant mathematical problem via a perturbation approach. The leading-order problem determines the density, size, and shape of the inner core, the irregular shape of the 1 bar pressure level, and the internal structure of Jupiter that accounts for the full effect of rotational distortion, but without the influence of the zonal winds; the next-order problem determines the variation of the gravitational field solely caused by the effect of the zonal winds on the rotationally distorted non-spheroidal Jupiter. The leading-order solution produces the known mass, the known equatorial and polar radii, and the known zonal gravitational coefficient J 2 of Jupiter within their error bars; it also yields the coefficients J 4 and J 6 within about 5% accuracy, the core equatorial radius 0.09{R}e and the core density {ρ }c=2.0× {10}4 {{kg}} {{{m}}}-3 corresponding to 3.73 Earth masses; the next-order solution yields the wind-induced variation of the zonal gravitational coefficients of Jupiter.

  12. Microscopic Self-consistent Study of Neon Halos with Resonant Contributions

    SciTech Connect

    Zhang, Shisheng; Smith, Michael Scott; Kang, Zhong-Shu; Zhao, Jie

    2014-01-01

    Recent reaction measurements have been interpreted as evidence of a halo structure in the exotic neutron-rich isotopes 29,31Ne. While theoretical studies of 31Ne generally agree on its halo nature, they differ significantly in their predictions of its properties and underlying cause (e.g., that 31Ne lies in an "island of inversion'"). We have made a systematic theoretical analysis of possible Neon halo signatures -- the first using a fully microscopic, relativistic mean field approach that properly treats positive energy orbitals (such as the valence neutron in 31Ne) self-consistently with bound levels, and that includes the pairing effect that keeps the nucleus loosely bound with negative Fermi energy. Our model is the analytical continuation of the coupling constant (ACCC) method based on a relativistic mean field (RMF) theory with Bardeen-Cooper-Schrieffer (BCS) pairing approximation. We calculate neutron- and matter-radii, one-neutron separation energies, p- and f-orbital energies and occupation probabilities, and neutron densities for single-particle resonant orbitals in 27-31Ne. We analyze these results for evidence of neutron halo formation in 29,31Ne. Our model predicts a p-orbit 1n halo structure for 31Ne, based on a radius increase from 30Ne that is 7 - 8 times larger than the increase from 29Ne to 30Ne, as well as a decrease in the neutron separation energy by a factor of ~ 10 compared to that of 27-30Ne. In contrast to other studies, our inclusion of resonances yields an inverted ordering of p and f orbitals for small deformations. Furthermore, we find no evidence of an s-orbit 1n halo in 29Ne as recently claimed in the literature.

  13. Global Plate Kinematics From GPS in Self-Consistent Reference Frame

    NASA Astrophysics Data System (ADS)

    Kogan, M. G.; Steblov, G. M.

    2007-12-01

    Our study is based on the vectors of rotation of ten major lithospheric plates, that we estimated from continuous GPS observations at 192 globally distributed stations; 71 stations were selected as representing stable plate regions. The time series in the analysis span all days in the interval 1995-2007. In contrast to previous GPS plate models, we estimate relative plate rotations and plate-residual station velocities independently of any reference frame of the ITRF series. We analyze the drift of several ITRF origins relative to the center of plate rotation and show that the drift cannot be neglected in estimating plate motions, especially if the most recent ITRF2005 is used. The solution presented here is obtained under the constraint of no-net translation imposed on plate- residual velocities. Actually, we introduce the reference frame self-consistent with the plate kinematics, with the frame origin at the center of the sphere whose outer shell contains lithospheric plates. The model of the plate kinematics presented here addresses the problem debated since the start of the space geodesy, How big are disagreements between the current and geologic plate motions? We compare the vectors of relative plate rotations in our model with the published vectors from GPS and geologic models for several plate pairs discussed for over a decade. We also analyze the integrity of individual plates as evidenced by plate- residual station velocities. For seven largest plates, the rms value of plate-residual station velocities in stable plate interiors is 0.5-0.9 mm/yr; this value can be regarded as an upper bound on deviation of real plates from infinite stiffness.

  14. Self-consistent Model of Martian Dichotomy Formation and Tharsis Evolution?

    NASA Astrophysics Data System (ADS)

    Sramek, O.; Zhong, S.

    2010-12-01

    plausibility of a self-consistent endogenic model of dichotomy formation by partial melting and Tharsis evolution.

  15. Physical Properties of Tidal Features of Interacting Disk Galaxies: Three-dimensional Self-consistent Models

    NASA Astrophysics Data System (ADS)

    Oh, Sang Hoon; Kim, Woong-Tae; Lee, Hyung Mok

    2015-07-01

    Using self-consistent three-dimensional (3D) N-body simulations, we investigate the physical properties of nonaxisymmetric features in a disk galaxy created by a tidal interaction with its companion. The primary galaxy consists of a stellar disk, a bulge, and a live halo, corresponding to Milky-Way-type galaxies, while the companion is represented by a halo alone. We vary the companion mass and the pericenter distance to explore situations with differing tidal strength parameterized by either the relative tidal force P or the relative imparted momentum S. We find that the formation of a tidal tail in the outer parts requires P≳ 0.05 or S≳ 0.07. A stronger interaction results in a stronger, less wound tail that forms earlier. Similarly, a stronger tidal forcing produces stronger, more loosely wound spiral arms in the inner parts. The arms are approximately logarithmic in shape, with both amplitude and pitch angle decaying with time. The derived pattern speed decreases with radius and is close to the {{Ω }}-κ /2 curve at late time, with Ω and κ denoting the angular and epicycle frequencies, respectively. This suggests that the tidally induced spiral arms are most likely kinematic density waves weakly modified by self-gravity. Compared to the razor-thin counterparts, arms in the 3D models are weaker, have a smaller pitch angle, and wind and decay more rapidly. The 3D density structure of the arms is well described by the concentrated and sinusoidal models when the arms are in the nonlinear and linear regimes, respectively. We demonstrate that dynamical friction between interacting galaxies transfers the orbital angular momentum of one galaxy to the spin angular momentum of the companion halo.

  16. Self-consistent modeling of electrochemical strain microscopy of solid electrolytes.

    PubMed

    Tselev, Alexander; Morozovska, Anna N; Udod, Alexei; Eliseev, Eugene A; Kalinin, Sergei V

    2014-11-01

    Electrochemical strain microscopy (ESM) employs a strong electromechanical coupling in solid ionic conductors to map ionic transport and electrochemical processes with nanometer-scale spatial resolution. To elucidate the mechanisms of the ESM image formation, we performed self-consistent numerical modeling of the electromechanical response in solid electrolytes under the probe tip in a linear, small-signal regime using the Boltzmann-Planck-Nernst-Einstein theory and Vegard's law while taking account of the electromigration and diffusion. The characteristic time scales involved in the formation of the ESM response were identified. It was found that the dynamics of the charge carriers in the tip-electrolyte system with blocking interfaces can be described as charging of the diffuse layer at the tip-electrolyte interface through the tip contact spreading resistance. At the high frequencies used in the detection regime, the distribution of the charge carriers under the tip is governed by evanescent concentration waves generated at the tip-electrolyte interface. The ion drift length in the electric field produced by the tip determines the ESM response at high frequencies, which follows a 1/f asymptotic law. The electronic conductivity, as well as the electron transport through the electrode-electrolyte interface, do not have a significant effect on the ESM signal in the detection regime. The results indicate, however, that for typical solid electrolytes at room temperature, the ESM response originates at and contains information about the very surface layer of a sample, and the properties of the one-unit-cell-thick surface layer may significantly contribute to the ESM response, implying a high surface sensitivity and a high lateral resolution of the technique. On the other hand, it follows that a rigorous analysis of the ESM signals requires techniques that account for the discrete nature of a solid. PMID:25302673

  17. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    NASA Astrophysics Data System (ADS)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-02-01

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and bar{k} and the preferred monolayer curvature J_0^m, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for bar{k} and J_0^m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both bar{k} and J_0^m change sign with relevant parameter changes. Although typically bar{k}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J_0^m ≫ 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes

  18. A self-consistent two-fluid model of a magnetized plasma-wall transition

    SciTech Connect

    Gyergyek, T.; Kovačič, J.

    2015-09-15

    A self-consistent one-dimensional two-fluid model of the magnetized plasma-wall transition is presented. The model includes magnetic field, elastic collisions between ions and electrons, and creation/annihilation of charged particles. Two systems of differential equations are derived. The first system describes the whole magnetized plasma-wall transition region, which consists of the pre-sheath, the magnetized pre-sheath (Chodura layer), and the sheath, which is not neutral, but contains a positive space charge. The second system of equations describes only the neutral part of the plasma-wall transition region—this means only the pre-sheath and the Chodura layer, but not also the sheath. Both systems are solved numerically. The first system of equations has two singularities. The first occurs when ion velocity in the direction perpendicularly to the wall drops below the ion thermal velocity. The second occurs when the electron velocity in the direction perpendicularly to the wall exceeds the electron thermal velocity. The second system of differential equations only has one singularity, which has also been derived analytically. For finite electron to ion mass ratio, the integration of the second system always breaks down before the Bohm criterion is fulfilled. Some properties of the first system of equations are examined. It is shown that the increased collision frequency demagnetizes the plasma. On the other hand, if the magnetic field is so strong that the ion Larmor radius and the Debye length are comparable, the electron velocity in the direction perpendicularly to the wall reaches the electron thermal velocity before the ion velocity in the direction perpendicularly to the wall reaches the ion sound velocity. In this case, the integration of the model equations breaks down before the Bohm criterion is fulfilled and the sheath is formed.

  19. Dipole response in 208Pb within a self-consistent multiphonon approach

    NASA Astrophysics Data System (ADS)

    Knapp, F.; Lo Iudice, N.; Veselý, P.; Andreozzi, F.; De Gregorio, G.; Porrino, A.

    2015-11-01

    Background: The electric dipole strength detected around the particle threshold and commonly associated with the pygmy dipole resonance offers unique information on neutron skin and symmetry energy, and is of astrophysical interest. The nature of such a resonance is still under debate. Purpose: We intend to describe the giant and pygmy resonances in 208Pb by enhancing their fragmentation with respect to the random-phase approximation. Method: We adopt the equation of motion phonon method to perform a fully self-consistent calculation in a space spanned by one-phonon and two-phonon basis states using an optimized chiral two-body potential. A phenomenological density-dependent term, derived from a contact three-body force, is added to get single-particle spectra more realistic than the ones obtained by using the chiral potential only. The calculation takes into full account the Pauli principle and is free of spurious center-of-mass admixtures. Results: We obtain a fair description of the giant resonance and obtain a dense low-lying spectrum in qualitative agreement with the experimental data. The transition densities as well as the phonon and particle-hole composition of the most strongly excited states support the pygmy nature of the low-lying resonance. Finally, we obtain realistic values for the dipole polarizability and the neutron skin radius. Conclusions: The results emphasize the role of the two-phonon states in enhancing the fragmentation of the strength in the giant resonance region and at low energy, consistently with experiments. For a more detailed agreement with the data, the calculation suggests the inclusion of the three-phonon states as well as a fine tuning of the single-particle spectrum to be obtained by a refinement of the nuclear potential.

  20. Incorporating Sediment Compaction Into a Gravitationally Self-consistent Model for Global Sea-level Change

    NASA Astrophysics Data System (ADS)

    Ferrier, K.; Mitrovica, J. X.

    2015-12-01

    In sedimentary deltas and fans, sea-level changes are strongly modulated by the deposition and compaction of marine sediment. The deposition of sediment and incorporation of water into the sedimentary pore space reduces sea level by increasing the elevation of the seafloor, which reduces the thickness of sea-water above the bed. In a similar manner, the compaction of sediment and purging of water out of the sedimentary pore space increases sea level by reducing the elevation of the seafloor, which increases the thickness of sea water above the bed. Here we show how one can incorporate the effects of sediment deposition and compaction into the global, gravitationally self-consistent sea-level model of Dalca et al. (2013). Incorporating sediment compaction requires accounting for only one additional quantity that had not been accounted for in Dalca et al. (2013): the mean porosity in the sediment column. We provide a general analytic framework for global sea-level changes including sediment deposition and compaction, and we demonstrate how sea level responds to deposition and compaction under one simple parameterization for compaction. The compaction of sediment generates changes in sea level only by changing the elevation of the seafloor. That is, sediment compaction does not affect the mass load on the crust, and therefore does not generate perturbations in crustal elevation or the gravity field that would further perturb sea level. These results have implications for understanding sedimentary effects on sea-level changes and thus for disentangling the various drivers of sea-level change. ReferencesDalca A.V., Ferrier K.L., Mitrovica J.X., Perron J.T., Milne G.A., Creveling J.R., 2013. On postglacial sea level - III. Incorporating sediment redistribution. Geophysical Journal International, doi: 10.1093/gji/ggt089.

  1. Optimization of molecular structures by self-consistent and nonlocal density-functional theory

    NASA Astrophysics Data System (ADS)

    Fan, Liangyou; Ziegler, Tom

    1991-11-01

    An algorithm for the calculation of energy gradients has been implemented into the linear combination of atomic orbitals-Hartree-Fock-Slater (LCAO-HFS) program due to Baerends et al. [Chem. Phys. 2, 41 (1973)], and tested in connection with geometry optimizations of transition-metal complexes, organic molecules and compounds of main group elements. The algorithm is based on a self-consistent nonlocal density-functional method (NL-SCF) combining the nonlocal exchange correction by Becke [Phys. Rev. A 38, 3098 (1988)] with the nonlocal correlation correction by Perdew [Phys. Rev. B 33, 8822 (1986)]. It is shown that nonlocal corrections to the local-density approximation (LDA) improves the calculated metal-ligand bond distances considerably. Full optimizations of MnO-4, Cr(CO)6, Mo(CO)6, Fe(CO)5, Ni(CO)4, HMn(CO)5, HCo(CO)4, Fe(C5H5)2, and C5H5NiNO revealed that the LDA underestimates metal-ligand bond distances by an average of 0.05 Å, whereas nonlocal corrections, on the average, reduce the error to 0.01 Å. Nonlocal corrections are not as important for organic molecules and compounds of main group elements where LDA already affords bond distances in good agreement with experiment. Bond angles are, in general, not influenced much by nonlocal corrections. The nonlocal corrections increase the computational time involved by a factor of 4 on a scalar machine and a factor of 2 on a vector machine.

  2. Self-consistent particle-in-cell simulations of fundamental and harmonic radio plasma emission mechanisms

    NASA Astrophysics Data System (ADS)

    Tsiklauri, D.; Thurgood, J. O.

    2015-12-01

    first co-author Jonathan O. Thurgood (QMUL) The simulation of three-wave interaction based plasma emission, an underlying mechanism for type III solar radio bursts, is a challenging task requiring fully-kinetic, multi-dimensional models. This paper aims to resolve a contradiction in past attempts, whereby some authors report that no such processes occur and others draw conflicting conclusions, by using 2D, fully kinetic, particle-in-cell simulations of relaxing electron beams. Here we present the results of particle-in-cell simulations which for different physical parameters permit or prohibit the plasma emission. We show that the possibility of plasma emission is contingent upon the frequency of the initial electrostatic waves generated by the bump-in-tail instability, and that these waves may be prohibited from participating in the necessary three-wave interactions due to the frequency beat requirements. We caution against simulating astrophysical radio bursts using unrealistically dense beams (a common approach which reduces run time), as the resulting non-Langmuir characteristics of the initial wave modes significantly suppresses the emission. Comparison of our results indicates that, contrary to the suggestions of previous authors, a plasma emission mechanism based on two counter-propagating beams is unnecessary in astrophysical context. Finally, we also consider the action of the Weibel instability, which generates an electromagnetic beam mode. As this provides a stronger contribution to electromagnetic energy than the emission, we stress that evidence of plasma emission in simulations must disentangle the two contributions and not simply interpret changes in total electromagnetic energy as the evidence of plasma emission. In summary, we present the first self-consistent demonstration of fundamental and harmonic plasma emission from a single-beam system via fully kinetic numerical simulation. Pre-print can be found at http://astro.qmul.ac.uk/~tsiklauri/jtdt1

  3. TORUS-3DPDR: a self-consistent code treating three-dimensional photoionization and photodissociation regions

    NASA Astrophysics Data System (ADS)

    Bisbas, T. G.; Haworth, T. J.; Barlow, M. J.; Viti, S.; Harries, T. J.; Bell, T.; Yates, J. A.

    2015-12-01

    The interaction of ionizing and far-ultraviolet radiation with the interstellar medium is of great importance. It results in the formation of regions in which the gas is ionized, beyond which are photodissociation regions (PDRs) in which the gas transitions to its atomic and molecular form. Several numerical codes have been implemented to study these two main phases of the interstellar medium either dynamically or chemically. In this paper we present TORUS-3DPDR, a new self-consistent code for treating the chemistry of three-dimensional photoionization and photodissociation regions. It is an integrated code coupling the two codes TORUS, a hydrodynamics and Monte Carlo radiation transport code, and 3D-PDR, a PDRs code. The new code uses a Monte Carlo radiative transfer scheme to account for the propagation of the ionizing radiation including the diffusive component as well as a ray-tracing scheme based on the HEALPIX package in order to account for the escape probability and column density calculations. Here, we present the numerical techniques we followed and we show the capabilities of the new code in modelling three-dimensional objects including single or multiple sources. We discuss the effects introduced by the diffusive component of the ultraviolet field in determining the thermal balance of PDRs as well as the effects introduced by a multiple sources treatment of the radiation field. With this new code, three-dimensional synthetic observations for the major cooling lines are possible, for making feasible a detailed comparison between hydrodynamical simulations and observations.

  4. Self-consistent modeling of radio-frequency plasma generation in stellarators

    SciTech Connect

    Moiseenko, V. E. Stadnik, Yu. S.; Lysoivan, A. I.; Korovin, V. B.

    2013-11-15

    A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.

  5. Microscopic self-consistent study of neon halos with resonant contributions

    NASA Astrophysics Data System (ADS)

    Zhang, Shi-Sheng; Smith, Michael S.; Kang, Zhong-Shu; Zhao, Jie

    2014-03-01

    Recent reaction measurements have been interpreted as evidence of a halo structure in the exotic neutron-rich isotopes 29,31Ne. While theoretical studies of 31Ne generally agree on its halo nature, they differ significantly in their predictions of its properties and underlying cause (e.g., that 31Ne has an inverted ordering of p-f orbitals). We have made a systematic theoretical analysis of possible Neon halo signatures - the first using a fully microscopic, relativistic mean field approach that properly treats positive energy orbitals (such as the valence neutron in 31Ne) self-consistently with bound levels, as well as the pairing effect that keeps the nucleus loosely bound with negative Fermi energy. Our model is the analytical continuation of the coupling constant (ACCC) method based on a relativistic mean field (RMF) theory with Bardeen-Cooper-Schrieffer (BCS) pairing approximation. We calculate neutron- and matter-radii, one-neutron separation energies, p- and f-orbital energies and occupation probabilities, and neutron densities for single-particle resonant orbitals in 27-31Ne. We analyze these results for evidence of neutron halo formation in 29,31Ne. Our model predicts a p-orbit 1n halo structure for 31Ne, based on a radius increase from 30Ne that is 7-8 times larger than the increase from 29Ne to 30Ne, as well as a decrease in the neutron separation energy by a factor of ∼10 compared to that of 27-30Ne. In contrast to some other studies, our inclusion of resonances yields an inverted ordering of p and f orbitals for spherical and slightly deformed nuclei. Furthermore, we find no evidence of an s-orbit 1n halo in 29Ne as recently claimed in the literature.

  6. Super-Earth Atmospheres: Self-consistent Gas Accretion and Retention

    NASA Astrophysics Data System (ADS)

    Ginzburg, Sivan; Schlichting, Hilke E.; Sari, Re’em

    2016-07-01

    Some recently discovered short-period Earth- to Neptune-sized exoplanets (super-Earths) have low observed mean densities that can only be explained by voluminous gaseous atmospheres. Here, we study the conditions allowing the accretion and retention of such atmospheres. We self-consistently couple the nebular gas accretion onto rocky cores and the subsequent evolution of gas envelopes following the dispersal of the protoplanetary disk. Specifically, we address mass-loss due to both photo-evaporation and cooling of the planet. We find that planets shed their outer layers (dozens of percent in mass) following the disk's dispersal (even without photo-evaporation), and their atmospheres shrink in a few Myr to a thickness comparable to the radius of the underlying rocky core. At this stage, atmospheres containing less particles than the core (equivalently, lighter than a few percent of the planet's mass) can be blown away by heat coming from the cooling core, while heavier atmospheres cool and contract on a timescale of Gyr at most. By relating the mass-loss timescale to the accretion time, we analytically identify a Goldilocks region in the mass-temperature plane in which low-density super-Earths can be found: planets have to be massive and cold enough to accrete and retain their atmospheres, but not too massive or cold, such that they do not enter runaway accretion and become gas giants (Jupiters). We compare our results to the observed super-Earth population and find that low-density planets are indeed concentrated in the theoretically allowed region. Our analytical and intuitive model can be used to investigate possible super-Earth formation scenarios.

  7. Cost-driven self-consistent fabrication and assembly tolerance classes

    NASA Astrophysics Data System (ADS)

    Thompson, Kevin P.; Rolland, Jannick P.

    2015-10-01

    At the 1994 International Optics Design Conference, a paper was presented by the author that proposed that optics costs are often driven by the fabrication and assembly tolerances. In addition, that these tolerances fall into groups (classes) that for any given shop are set typically by the capital investment in measurement equipment that the shop has access to. The premise is then that it is essential that the optical system tolerances on fabrication, e.g. radii, element thickness, wedge, surface figure, and surface finish and on assembly e.g. component tilt and decenter and spacer thickness and wedge that are assigned by the optical designer be self-consistent with the capabilities of the shops that are solicited to provide a quotation. In the 1994 paper, five classes of optical fabricators were identified; catalog, regular, select, premium, and ultimate (lithography). For each of these classes, representative minimum tolerances were published along with estimates of the cost increment. An important concept is that if any one tolerance falls into a tighter class, then the optical system must be built in a shop capitalized to provide that one minimum tolerance and as a result all the other tolerances can typically be moved to the tighter class with little cost impact. The primary cost impact then is driven by the class of shop dictated by the minimum tolerance. In this talk, a primary purpose is to revisit the tolerances associated with a given class of shop and update the numbers to reflect advances in the intervening two decades.

  8. Self-consistent modeling of electrochemical strain microscopy of solid electrolytes

    DOE PAGESBeta

    Tselev, Alexander; Morozovska, Anna N.; Udod, Alexei; Eliseev, Eugene A.; Kalinin, Sergei V.

    2014-10-10

    Electrochemical strain microscopy (ESM) employs a strong electromechanical coupling in solid ionic conductors to map ionic transport and electrochemical processes with nanometer-scale spatial resolution. To elucidate the mechanisms of the ESM image formation, we performed self-consistent numerical modeling of the electromechanical response in solid electrolytes under the probe tip in a linear, small-signal regime using the Boltzmann–Planck–Nernst–Einstein theory and Vegard's law while taking account of the electromigration and diffusion. We identified the characteristic time scales involved in the formation of the ESM response and found that the dynamics of the charge carriers in the tip-electrolyte system with blocking interfaces canmore » be described as charging of the diffuse layer at the tip-electrolyte interface through the tip contact spreading resistance. At the high frequencies used in the detection regime, the distribution of the charge carriers under the tip is governed by evanescent concentration waves generated at the tip-electrolyte interface. The ion drift length in the electric field produced by the tip determines the ESM response at high frequencies, which follows a 1/f asymptotic law. The electronic conductivity, as well as the electron transport through the electrode-electrolyte interface, do not have a significant effect on the ESM signal in the detection regime. The results indicate, however, that for typical solid electrolytes at room temperature, the ESM response originates at and contains information about the very surface layer of a sample, and the properties of the one-unit-cell-thick surface layer may significantly contribute to the ESM response, implying a high surface sensitivity and a high lateral resolution of the technique. On the other hand, it follows that a rigorous analysis of the ESM signals requires techniques that account for the discrete nature of a solid.« less

  9. Self-Consistency Requirements of the Renormalization Group for Setting the Renormalization Scale

    SciTech Connect

    Brodsky, Stanley J.; Wu, Xing-Gang

    2012-08-07

    In conventional treatments, predictions from fixed-order perturbative QCD calculations cannot be fixed with certainty due to ambiguities in the choice of the renormalization scale as well as the renormalization scheme. In this paper we present a general discussion of the constraints of the renormalization group (RG) invariance on the choice of the renormalization scale. We adopt the RG based equations, which incorporate the scheme parameters, for a general exposition of RG invariance, since they simultaneously express the invariance of physical observables under both the variation of the renormalization scale and the renormalization scheme parameters. We then discuss the self-consistency requirements of the RG, such as reflexivity, symmetry, and transitivity, which must be satisfied by the scale-setting method. The Principle of Minimal Sensitivity (PMS) requires the slope of the approximant of an observable to vanish at the renormalization point. This criterion provides a scheme-independent estimation, but it violates the symmetry and transitivity properties of the RG and does not reproduce the Gell-Mann-Low scale for QED observables. The Principle of Maximum Conformality (PMC) satisfies all of the deductions of the RG invariance - reflectivity, symmetry, and transitivity. Using the PMC, all non-conformal {βRi}-terms (R stands for an arbitrary renormalization scheme) in the perturbative expansion series are summed into the running coupling, and one obtains a unique, scale-fixed, scheme-independent prediction at any finite order. The PMC scales and the resulting finite-order PMC predictions are both to high accuracy independent of the choice of initial renormalization scale, consistent with RG invariance.

  10. Self-consistent modeling of electrochemical strain microscopy of solid electrolytes

    SciTech Connect

    Tselev, Alexander; Morozovska, Anna N.; Udod, Alexei; Eliseev, Eugene A.; Kalinin, Sergei V.

    2014-10-10

    Electrochemical strain microscopy (ESM) employs a strong electromechanical coupling in solid ionic conductors to map ionic transport and electrochemical processes with nanometer-scale spatial resolution. To elucidate the mechanisms of the ESM image formation, we performed self-consistent numerical modeling of the electromechanical response in solid electrolytes under the probe tip in a linear, small-signal regime using the Boltzmann–Planck–Nernst–Einstein theory and Vegard's law while taking account of the electromigration and diffusion. We identified the characteristic time scales involved in the formation of the ESM response and found that the dynamics of the charge carriers in the tip-electrolyte system with blocking interfaces can be described as charging of the diffuse layer at the tip-electrolyte interface through the tip contact spreading resistance. At the high frequencies used in the detection regime, the distribution of the charge carriers under the tip is governed by evanescent concentration waves generated at the tip-electrolyte interface. The ion drift length in the electric field produced by the tip determines the ESM response at high frequencies, which follows a 1/f asymptotic law. The electronic conductivity, as well as the electron transport through the electrode-electrolyte interface, do not have a significant effect on the ESM signal in the detection regime. The results indicate, however, that for typical solid electrolytes at room temperature, the ESM response originates at and contains information about the very surface layer of a sample, and the properties of the one-unit-cell-thick surface layer may significantly contribute to the ESM response, implying a high surface sensitivity and a high lateral resolution of the technique. On the other hand, it follows that a rigorous analysis of the ESM signals requires techniques that account for the discrete nature of a solid.

  11. Nonuniqueness and Structural Stability of Self-Consistent Models of Elliptical Galaxies

    NASA Astrophysics Data System (ADS)

    Siopis, Christos

    Schwarzschild's method was used to construct equilibrium solutions to the collisionless Boltzmann equation corresponding to a Plummer sphere. These solutions were compared with analytical results to test the robustness of the numerical method and its efficiency in probing the degeneracy of the solution space. The method was then used to construct genuinely triaxial stellar equilibria, for which no analytical solutions are known, and to study their nonuniqueness. The particular model that was studied is a three-dimensional generalization of Dehnen's spherical potential, which contains a central density cusp and admits both regular and chaotic orbits. It was found that, for a model with a weak density cusp, self-consistent models do not exist if the chaotic orbits are assumed to be completely mixed so as to yield a time-independent building-block: only the innermost 65% of the mass can be mixed. In these inner regions, it is possible to obtain alternative solutions that contain significantly different numbers of chaotic orbits, yet yield (at least approximately) the same mass density distribution. However, it is not clear whether these solutions are truly time-independent, since the ``unmixed'' chaotic orbits in the outer regions, which do not sample an invariant measure, can cause secular evolution. When using Schwarzschild's method, one must be very careful to sample accessible phase-space as comprehensively and as densely as possible, while at the same time ensuring that each orbit is a truly time-independent building block. Some of the numerical equilibria were sampled to generate initial conditions for N-body simulations, with the aim of testing the structural stability of the models. Preliminary work showed that no catastrophic evolution takes place, but there is a weak tendency for the configuration to become more nearly axisymmetric over a period of several dynamical times. It is not presently clear whether this tendency is real or a numerical artifact.

  12. Astrod-Gw Overview and Progress

    NASA Astrophysics Data System (ADS)

    Ni, Wei-Tou

    2013-01-01

    In this paper, we present an overview of Astrodynamical Space Test of Relativity using Optical Devices (ASTROD-GW) optimized for Gravitational Wave (GW) detection mission concept and its studies. ASTROD-GW is an optimization of ASTROD which focuses on low frequency GW detection. The detection sensitivity is shifted by a factor of 260 (52) towards longer wavelengths compared with that of NGO/eLISA (LISA). The mission consists of three spacecraft, each of which orbits near one of the Sun-Earth Lagrange points (L3, L4 and L5), such that the array forms an almost equilateral triangle. The three spacecraft range interferometrically with one another with an arm length of about 260 million kilometers. The orbits have been optimized resulting in arm length changes of less than ± 0.00015 AU or, fractionally, less than ±10-4 in 20 years, and relative Doppler velocities of the three spacecraft of less than ±3 m/s. In this paper, we present an overview of the mission covering: the scientific aims, the sensitivity spectrum, the basic orbit configuration, the simulation and optimization of the spacecraft orbits, the deployment of ASTROD-GW formation, Time Delay Interferometry (TDI) and the payload. The science goals are the detection of GWs from (i) Supermassive Black Holes; (ii) Extreme-Mass-Ratio Black Hole Inspirals; (iii) Intermediate-Mass Black Holes; (iv) Galactic Compact Binaries and (v) Relic GW Background. For the purposes of primordial GW detection, a six spacecraft formation would be needed to enable the correlated detection of stochastic GWs. A brief discussion of the six spacecraft orbit optimization is also presented.

  13. [Detection of SOS response inhibitor with E. coli GW1104 and GW1107 and its mechanism].

    PubMed

    Qian, J; Jin, Z C

    1994-03-01

    E. coli GW1104 and GW1107 are temperature-sensitive strains carrying a fusion gene umu:: Mud(Ap,lac) with genotypes recA441 (tif-1) and recA441 (tif-1),lexA (Def) (spr), respectively. SOS response can be produced spontaneously at 32 degrees C in E. coli GW1107, and induced at 42 degrees C in both E. coli GW1107 and GW1104. To detect SOS response inhibitor and to study its mechanism, a quick-test-system was established based on their genetic characteristics of the two strains. It was found some kinds of Chinese herbal medicine, vegetables, and chemicals could inhibit SOS response in the strains to different extent with varied mechanisms. Shell of water chestnut could inhibit temperature-induced SOS response at 42 degrees C in E. coli GW1104, and spontaneously-produced one at 32 degrees C in E.coli GW1107. Chinese chives can only inhibit temperature-induced SOS response in E. coli GW1104. It suggested the former's inhibition effect on SOS response occurred at lexA gene or on the pathway of SOS response before lexA gene, and so did the latter's on the pathway after lexA gene. PMID:7924653

  14. Quantum confinement and quasiparticle corrections in α-HgS from first principles

    NASA Astrophysics Data System (ADS)

    Lanzillo, Nicholas A.; Roy, Sujit; Nayak, Saroj K.

    2015-06-01

    Using a combination of density functional theory and many-body GW corrections, we calculate the quasiparticle band gap of bulk α-HgS and investigate the effect of quantum confinement on the geometric, electronic and optical structures. The basic structural unit of α-HgS is a one-dimensional helical chain consisting of covalently bound Hg and S atoms. When isolated to just a single helix or to a few-helix configuration, we find that α-HgS becomes a wide-gap semiconductor with a quasiparticle band gap as large as 7.0 eV, in contrast to the bulk structure with a direct quasiparticle band gap of 2.8 eV and an indirect gap of 2.14 eV. This dramatic increase in the band gap is attributed to quantum confinement effects on the geometry and intra-helix bonding. Shifts in the band gaps are also reflected as shifts in the low-energy optical absorption spectra calculated via density functional theory. As more helical chains are added, the band gap decreases sharply while the geometry becomes more bulk-like. This work illustrates the strong effects of quantum confinement in low-dimensional α-HgS nanostructures.

  15. Nanosecond pulses in a THz gyrotron oscillator operating in a mode-locked self-consistent Q-switch regime.

    PubMed

    Alberti, S; Braunmueller, F; Tran, T M; Genoud, J; Hogge, J-Ph; Tran, M Q; Ansermet, J-Ph

    2013-11-15

    An experimental study of a nanosecond pulsed regime in a THz gyrotron oscillator operating in a self-consistent Q-switch regime has been carried out. The gyrotron is operated in the TE(7,2) transverse mode radiating at a frequency of 260.5 GHz. The 5 W nanosecond pulses are obtained in a self-consistent Q-switch regime in which the cavity diffraction quality factor dynamically varies by nearly 2 orders of magnitude on a subnanosecond time scale via the nonlinear interaction of different mode-locked frequency-equidistant sidebands. The experimental results are in good agreement with numerical simulations performed with the TWANG code based on a slow time scale formulation of the self-consistent time-dependent nonlinear wave particle interaction equations. PMID:24289692

  16. GRACE L1b inversion through a self-consistent modified radial basis function approach

    NASA Astrophysics Data System (ADS)

    Yang, Fan; Kusche, Juergen; Rietbroek, Roelof; Eicker, Annette

    2016-04-01

    Implementing a regional geopotential representation such as mascons or, more general, RBFs (radial basis functions) has been widely accepted as an efficient and flexible approach to recover the gravity field from GRACE (Gravity Recovery and Climate Experiment), especially at higher latitude region like Greenland. This is since RBFs allow for regionally specific regularizations over areas which have sufficient and dense GRACE observations. Although existing RBF solutions show a better resolution than classical spherical harmonic solutions, the applied regularizations cause spatial leakage which should be carefully dealt with. It has been shown that leakage is a main error source which leads to an evident underestimation of yearly trend of ice-melting over Greenland. Unlike some popular post-processing techniques to mitigate leakage signals, this study, for the first time, attempts to reduce the leakage directly in the GRACE L1b inversion by constructing an innovative modified (MRBF) basis in place of the standard RBFs to retrieve a more realistic temporal gravity signal along the coastline. Our point of departure is that the surface mass loading associated with standard RBF is smooth but disregards physical consistency between continental mass and passive ocean response. In this contribution, based on earlier work by Clarke et al.(2007), a physically self-consistent MRBF representation is constructed from standard RBFs, with the help of the sea level equation: for a given standard RBF basis, the corresponding MRBF basis is first obtained by keeping the surface load over the continent unchanged, but imposing global mass conservation and equilibrium response of the oceans. Then, the updated set of MRBFs as well as standard RBFs are individually employed as the basis function to determine the temporal gravity field from GRACE L1b data. In this way, in the MRBF GRACE solution, the passive (e.g. ice melting and land hydrology response) sea level is automatically

  17. Transition Zone Structure and Dynamics in Mantle Convection Calculations with Self-Consistently Calculated Mineralogy

    NASA Astrophysics Data System (ADS)

    Tackley, P. J.; Nakagawa, T.; Deschamps, F.; Connolly, J.

    2011-12-01

    Phase diagrams of materials in Earth's transition zone (TZ) are complex and composition-dependent and phase transitions have a first-order influence on mantle dynamics, yet simulations of mantle convection typically include only one or two major phase transitions in the olivine system. In our recent work [1,2], phase assemblages of mantle rocks calculated by free energy minimization for MORB and harzburgite compositions expressed as the ratios of 5 or 6 oxides (CaO-FeO-MgO-Al2O3- SiO2-Na2O) are used to calculate the material properties density, thermal expansivity, specific heat capacity, and seismic velocity as a function of temperature and pressure, which are then incorporated into a numerical thermo-chemical mantle convection model in a 2-D spherical annulus or 3-D spherical shell. The advantage of using such an approach is that thermodynamic parameters affecting dynamics and seismic velocities are included implicitly and self-consistently, obviating the need for ad hoc parameterizations. Here we focus on the resulting thermo-chemical structures in the transition zone and their seismic signature. A robust result is some compositional stratification around 660 km depth caused by the inversion of the MORB-harzburgite density difference between ~660-740 km depth [3], with MORB enrichment in the lower TZ and depletion just below the TZ. The extent of this is quite sensitive to variations in MORB composition of the order 1-2% oxide fraction, particularly FeO and Al2O3, which influence the magnitude and depth of this effect and the density difference. The detailed structure also has a strong lateral variation. We plot radial profiles from different parts of our models, characterizing typical structures and the range of structures, and compare to local seismological profiles as well as profiles from regional inversions [4]. [1] Nakagawa, T., P.J. Tackley, F. Deschamps & J.A.D. Connolly (2009) Geochem. Geophys. Geosyst. 10, doi:10.1029/2008GC002280. [2] Nakagawa, T., P

  18. Signatures of massive collisions in debris discs. A self-consistent numerical model

    NASA Astrophysics Data System (ADS)

    Kral, Q.; Thébault, P.; Augereau, J.-C.; Boccaletti, A.; Charnoz, S.

    2015-01-01

    Context. Violent stochastic collisional events have been invoked as a possible explanation for some debris discs displaying pronounced azimuthal asymmetries or having a luminosity excess exceeding that expected for systems at collisional steady-state. So far, no thorough modelling of the consequences of such stochastic events has been carried out, mainly because of the extreme numerical challenge of coupling the dynamical and collisional evolution of the released dust. Aims: We perform the first fully self-consistent modelling of the aftermath of massive breakups in debris discs. We follow the collisional and dynamical evolution of dust released after the breakup of a Ceres-sized body at 6 AU from its central star. We investigate the duration, magnitude, and spatial structure of the signature left by such a violent event, as well as its observational detectability. Methods: We use the recently developed LIDT-DD code, which handles the coupled collisional and dynamical evolution of debris discs. The main focus is placed on the complex interplay between destructive collisions, Keplerian dynamics, and radiation pressure forces. We use the GRaTer package to estimate the system's luminosity at different wavelengths. Results: The breakup of a Ceres-sized body at 6 AU creates an asymmetric dust disc that is homogenized by the coupled action of collisions and dynamics on a timescale of a few 105 years. After a transient period where it is very steep, the particle size distribution in the system relaxes to a collisional steady-state law after ~104 years. The luminosity excess in the breakup's aftermath should be detectable by mid-IR photometry, from a 30 pc distance, over a period of ~106 years that exceeds the duration of the asymmetric phase of the disc (a few 105 years). As for the asymmetric structures, we derive synthetic images for the VLT/SPHERE and JWST/MIRI instruments, showing that they should be clearly visible and resolved from a 10 pc distance. Images at 1.6

  19. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    SciTech Connect

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup m}, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k{sub c} and the area compression modulus k{sub A} are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic

  20. Towards three-dimensional continuum models of self-consistent along-strike megathrust segmentation

    NASA Astrophysics Data System (ADS)

    Pranger, Casper; van Dinther, Ylona; May, Dave; Le Pourhiet, Laetitia; Gerya, Taras

    2016-04-01

    into one algorithm. We are working towards presenting the first benchmarked 3D dynamic rupture models as an important step towards seismic cycle modelling of megathrust segmentation in a three-dimensional subduction setting with slow tectonic loading, self consistent fault development, and spontaneous seismicity.

  1. Mass loss from evolved massive stars: self-consistent modeling of the wind and photosphere

    NASA Astrophysics Data System (ADS)

    Groh, J. H.

    2007-03-01

    This work analyzes the mass loss phenomenon in evolved massive stars through self-consistent modeling of the wind and photosphere of such stars, using the radiative transfer code CMFGEN. In the first part, fundamental physical parameters of Wolf-Rayet stars of spectral types WN3-w (WR 46 e WR 152) and WN6-s (WR 136) were obtained. The results clearly indicate that hydrogen is present on the surface of those stars in a considerable fraction, defying current evolutionary models. For both WN subtypes, significant difference between the physical parameters obtained here and in previous works were noticed. The 20-year evolution of the luminous blue variable (LBV) AG Carinae was analyzed in detail in the second part of this work. The results indicate unexpected changes in the current paradigm of massive star evolution during the S Dor cycle. In this work, the high rotational velocity obtained during the hot phases, and the transition between the bistability regimes of line-driven winds were detected for the first time in LBVs. Those results need to be considered in future analysis of such massive stars. This Thesis also presents a pioneering study about the impact of the time variability effects on the analysis of the winds of LBVs. The results achieved here are valid for the whole LBV class, and show that the mass-loss rates derived from Hα and radio free-free emission are affected by time-dependent effects. The mass-loss rate evolution during the S Dor cycle, derived using time-dependent models, implies that LBV eruptions begin well before the maximum in the visual lightcurve during this phase. The analysis of the full S Dor cycle of AG Car rule out that the S Dor variability is caused exclusively by an expanding pseudo-photosphere. The AG Car hydrostatic radius was found to vary by a factor of six between cool and hot phases, while the bolometric luminosity is 50% higher during the hot phase. Both results provide observational contraints for the physical mechanism

  2. Self-Consistent Simulation of the Brownian Stage of Dust Growth

    NASA Technical Reports Server (NTRS)

    Kempf, S.; Pfalzner, S.; Henning, Th.

    1996-01-01

    It is a widely accepted view that in proto-planetary accretion disks the collision and following sticking of dust particles embedded in the gas eventually leads to the formation of planetesimals (coagulation). For the smallest dust grains, Brownian motion is assumed to be the dominant source of their relative velocities leading to collisions between these dust grains. As the dust grains grow they eventually couple to the turbulent motion of the gas which then drives the coagulation much more efficiently. Many numerical coagulation simulations have been carried out to calculate the fractal dimension of the aggregates, which determines the duration of the ineffective Brownian stage of growth. Predominantly on-lattice and off-lattice methods were used. However, both methods require simplification of the astrophysical conditions. The aggregates found by those methods had a fractal dimension of approximately 2 which is equivalent to a constant, mass-independent friction time. If this value were valid for the conditions in an accretion disk, this would mean that the coagulation process would finally 'freeze out' and the growth of a planetesimal would be impossible within the lifetime of an accretion disk. In order to investigate whether this fractal dimension is model independent, we simulate self-consistently the Brownian stage of the coagulation by an N-particle code. This method has the advantage that no further assumptions about homogeneity of the dust have to be made. In our model, the dust grains are considered as aggregates built up of spheres. The equation of motion of the dust grains is based on the probability density for the diffusive transport within the gas atmosphere. Because of the very low number density of the dust grains, only 2-body-collisions have to be considered. As the Brownian stage of growth is very inefficient, the system is to be simulated over long periods of time. In order to find close particle pairs of the system which are most likely to

  3. A Self-consistent Model of the Growth of Jupiter's Core

    NASA Astrophysics Data System (ADS)

    Hubickyj, O.; Weidenschilling, S.; Lissauer, J. J.; D'Angelo, G.; Bodenheimer, P.

    2011-12-01

    We report preliminary results of self-consistent calculations of the assembly of Jupiter's solid core by accretional collisions of planetesimals in the early Solar System. These calculations are performed by using a code that models the accreting solids and a planet formation code to model the core's envelope structure. The planetesimal accretion code simulates the growth of a seed body embedded in a swarm of planetesimals with sizes ranging from ~10 m to ~100 km. The code employs multiple zones at semi-major axes in the swarm and computes the collision rate for each zone as the swarm evolves and the seed body grows, becoming the protoplanetary core. Gravitational stirring due to the mutual interactions of the bodies in the swarm is included, although stirring by the core is usually dominant. Collisions among planetesimals, migration and velocity damping due to the drag of nebular gas are also included. The planet formation code simulates the thermodynamical structure and growth of the core's envelope. The code computes the trajectory and evolution of accreted planetesimals as they travel through the envelope and deposit mass and energy. The effective cross-section for planetesimal capture, as a function of the planetesimal size, is calculated and used in the planetesimal accretion code so that gas drag effects in the core's envelope are properly taken into account. The calculation of the opacity at each depth accounts for sedimentation and coagulation of dust and small grains which are released in the envelope by ablating planetesimals. Previous results imply that, if mutual collisions among planetesimals and gas drag are ignored, the isolation mass of the core is set by the restricted 3-body problem. For a surface density of 10 g/cm2 at Jupiter's orbital distance, the isolation mass is about 10 Earth masses and this typically is typically reached within 1 Myr. However, inclusion of collisional damping reduces eccentricities in the swarm, causing mass to pile up

  4. Self-consistent quasi-static radial transport during the substorm growth phase

    NASA Astrophysics Data System (ADS)

    Le Contel, O.; Pellat, R.; Roux, A.

    2000-06-01

    We develop a self-consistent description of the slowly changing magnetic configuration of the near-Earth plasma sheet (NEPS) during substorm growth phase. This new approach is valid for quasi-static fluctuations ω

  5. Self-consistent two-phase AGN torus models⋆. SED library for observers

    NASA Astrophysics Data System (ADS)

    Siebenmorgen, Ralf; Heymann, Frank; Efstathiou, Andreas

    2015-11-01

    We assume that dust near active galactic nuclei (AGNs) is distributed in a torus-like geometry, which can be described as a clumpy medium or a homogeneous disk, or as a combination of the two (i.e. a two-phase medium). The dust particles considered are fluffy and have higher submillimeter emissivities than grains in the diffuse interstellar medium. The dust-photon interaction is treated in a fully self-consistent three-dimensional radiative transfer code. We provide an AGN library of spectral energy distributions (SEDs). Its purpose is to quickly obtain estimates of the basic parameters of the AGNs, such as the intrinsic luminosity of the central source, the viewing angle, the inner radius, the volume filling factor and optical depth of the clouds, and the optical depth of the disk midplane, and to predict the flux at yet unobserved wavelengths. The procedure is simple and consists of finding an element in the library that matches the observations. We discuss the general properties of the models and in particular the 10 μm silicate band. The AGN library accounts well for the observed scatter of the feature strengths and wavelengths of the peak emission. AGN extinction curves are discussed and we find that there is no direct one-to-one link between the observed extinction and the wavelength dependence of the dust cross sections. We show that objects in the library cover the observed range of mid-infrared colors of known AGNs. The validity of the approach is demonstrated by matching the SEDs of a number of representative objects: Four Seyferts and two quasars for which we present new Herschel photometry, two radio galaxies, and one hyperluminous infrared galaxy. Strikingly, for the five luminous objects we find that pure AGN models fit the SED without needing to postulate starburst activity. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.The SED

  6. Spatial Verification of Earthquake Simulators Using Self-Consistent Metrics for Off-Fault Seismicity

    NASA Astrophysics Data System (ADS)

    Wilson, J. M.; Yoder, M. R.; Rundle, J. B.

    2015-12-01

    We address the problem of verifying the self-consistency of earthquake simulators with the data from which their parameters are drawn. Earthquake simulators are a class of computational simulations which attempt to mirror the topological complexity of the earthquake fault system on which the earthquakes occur. In addition, the physics of friction and elastic interactions between fault elements can be included in these simulations as well. In general, the parameters are adjusted so that natural earthquake sequences are matched in their scaling properties in an optimal way. Generally, these parameters choices are based on paleoseismic data extending over many hundreds and thousands of years. However, one of the problems encountered is the verification of the simulations applied to current earthquake seismicity. It is this problem, for which no currently accepted solution has been proposed, that is the objective of the present paper. Physically-based earthquake simulators allow the generation of many thousands of years of simulated seismicity, allowing for robust capture of statistical properties of large, damaging earthquakes that have long recurrence time scales for observation. Following past simulator and forecast model verification efforts, we approach the challenges in spatial forecast verification fo simulators; namely, that simulator output events are confined to the modeled faults, while observed earthquakes often occur off of known faults. We present two methods for overcoming this discrepancy: a simplistic approach whereby observed earthquakes are shifted to the nearest fault element and a variation of the Epidemic-type aftershock (ETAS) model, which smears the simulator catalog seismicity over the entire test region. To test these methods, a Receiver Operating Characteristic (ROC) plot was produced by comparing the rate maps to observed m>6.0 earthquakes since 1980. We found that the nearest-neighbor mapping produced poor forecasts, while the modified ETAS

  7. Self-consistent ion-by-ion growth model for kinetic isotopic fractionation during calcite precipitation

    NASA Astrophysics Data System (ADS)

    Nielsen, Laura C.; DePaolo, Donald J.; De Yoreo, James J.

    2012-06-01

    Microscopic mechanisms operating at the mineral-aqueous interface control rates of growth and dissolution, isotope fractionation and trace element partitioning during crystal growth. Despite the importance of characterizing surface kinetic controls on isotopic partitioning, no self-consistent microscopic theory has yet been presented which can simultaneously model both mineral growth rate and isotopic composition. Using a kinetic theory for AB or di-ionic crystal growth, we derive a model to predict precipitation rate and isotope fractionation as a function of growth solution oversaturation and solution stoichiometry and apply the theory to calcium isotope fractionation during calcite precipitation. Our model assimilates the current understanding of surface controlled isotope fractionation with kinetic theories of ion-by-ion mineral growth to predict isotopic partitioning during the growth of ionic crystals. This approach accounts for the effect of solution composition on microscopic mineral surface structure and composition, providing numerous testable hypotheses for growth of sparingly soluble AB crystals such as calcite, namely: Both oversaturation and solution stoichiometry control growth rate and partitioning of isotopes during precipitation; for growth driven primarily by step propagation, distinct expressions describe dislocation- and 2D nucleation-driven growth rates, while the expression for isotope fractionation is the same for both mechanisms; mineral precipitation occurring via the formation of an amorphous precursor will generate isotope effects that are not compatible with ion-by-ion growth theory and may therefore be excluded from comparison; and, the absolute kinetic limit of isotope fractionation may not be accessible at high oversaturation due to the formation of amorphous precursors. Using calcite as a model system, we derive expressions for growth rate and isotopic fractionation as a function of oversaturation and Ca:CO32- in solution

  8. Self-consistent models of basal entrainment in snow avalanches (Invited)

    NASA Astrophysics Data System (ADS)

    Issler, D.; Jóhannesson, T.

    2013-12-01

    -linear rheologies. Self-consistent values of the erosion rate and the flow velocity can be determined by imposing the shear-stress boundary condition at the interface. The velocity profile and erosion rate in non-stationary flow conditions can be approximated by the erosion rate of a corresponding quasi-stationary flow at a different slope angle that reproduces the depth-averaged velocity of the non-stationary flow. This entrainment model is implemented in a quasi-3D (depth-averaged) avalanche model as a precompiled look-up table for the non-dimensionalized erosion rate in terms of non-dimensionalized snow-cover and flow parameters. Selected simulations serve to illustrate the behavior of the model.

  9. On the self-consistency of the principle of profile consistency results for sawtoothing tokamak discharges

    SciTech Connect

    Arunasalam, V.; Bretz, N.L.; Efthimion, P.C.; Goldston, R.J.; Grek, B.; Johnson, D.W.; Murakami, M.; McGuire, K.; Rasmussen, D.A.; Stauffer, F.J.

    1989-05-01

    The principle of profile consistency states that for fixed limiter safety factor q/sub a/, there exists unique natural equilibrium profile shapes for the current density j(r), and the electron temperature T/sub e/(r) for any tokamak plasma independent of the shapes of the heating power deposition profiles. The mathematical statement of the three basic consequences of this principle for sawtoothing discharges are: (r/sub 1//a) = F/sub 1/ (1/q/sub a/), /T/sub eo/ = F/sub 2/(1/q/sub a/), and a unique scaling law for the central electron temperature T/sub eo/, where r/sub 1/ is the sawtooth inversion radius and is the volume average T/sub e/. Since for a given T/sub e/(r), the ohmic current j(r) can be deduced from Ohm's law, given the function F/sub 1/, the function F/sub 2/ is uniquely fixed and vice versa. Also given F/sub 1/(1/q/sub a/), the central current density j/sub o/ = (V/sub L//2..pi..bRZ/sub eff/) T/sub eo//sup 3/2/ = (I/sub p//..pi..a/sup 2/) F/sub 3/(q/sub a/), where the function F/sub 3/ = (q/sub a//q/sub o/) is uniquely fixed by F/sub 1/. Here b approx. 6.53 /times/ 10/sup 3/ ln..lambda.., and I/sub p/, V/sub L/, Z/sub eff/, R, a, and q/sub o/ are the plasma current, loop voltage, effective ion charge, major and minor radius, and the central safety factor, respectively. Thus for a fixed j(r) or T/sub e/(r), the set of functions F/sub 1/, F/sub 2/, and F/sub 3/ is uniquely fixed. Further, the principle of profile consistency dictates that this set of functions F/sub 1/, F/sub 2/, and F/sub 3/ remain the same for all sawtoothing discharges in any tokamak regardless of its size, I/sub p/, V/sub L/, B/sub T/, etc. Here, we present a rather complete and detailed theoretical examination of this self-consistency of the measured values of T/sub e/(r), F/sub 1/, F/sub 2/, and F/sub 3/ for sawtoothing TFTR discharges. 55 refs., 15 figs., 1 tab.

  10. Bi-functional nonlinearities in monodisperse ZnO nano-grains – Self-consistent transport and random lasing

    SciTech Connect

    Lubatsch, Andreas; Frank, Regine

    2014-08-20

    We report a quantum field theoretical description of light transport and random lasing. The Bethe-Salpeter equation is solved including maximally crossed diagrams and non-elastic scattering. This is the first theoretical framework that combines so called off-shell scattering and lasing in random media. We present results for the self-consistent scattering mean free path that varies over the width of the sample. Further we discuss the density dependent correlation length of self-consistent transport in disordered media composed of semi-conductor Mie scatterers.

  11. Inversion of Solid Earth's Varying Shape 2: Using Self-Consistency to Infer Static Ocean Topography

    NASA Astrophysics Data System (ADS)

    Blewitt, G.; Clarke, P. J.

    2002-12-01

    We have developed a spectral approach to invert for the redistribution of mass on the Earth's surface given precise global geodetic measurements of the solid Earth's geometrical shape. We used the elastic load Love number formalism to characterize the redistributed mass as a spherical harmonic expansion, truncated at some degree and order n. [Clarke and Blewitt, this meeting]. Here we incorporate the additional physical constraint that the sea surface in hydrostatic equilibrium corresponds to an equipotential surface, to infer the non-steric component of static ocean topography. Our model rigorously accounts for self-gravitation of the ocean, continental surface mass, and the deformed solid Earth, such that the sea surface adopts a new equipotential surface consistent with ocean-land mass exchange, deformation of the geoid, deformation of the sea floor, and the geographical configuration of the oceans and continents. We develop a self-consistent spectral inversion method to solve for the distribution of continental surface mass that would generate geographic variations in relative mean sea level such that the total (ocean plus continental) mass distribution agrees with the original geodetic estimates to degree and order n. We apply this theory to study the contribution of seasonal inter-hemispheric (degree-1) mass transfer to seasonal variation in static ocean topography, using a published empirical seasonal model for degree-1 surface loading derived using GPS coordinate time series from the global IGS network [Blewitt et al., Science 294, 2,342-2,345, 2001]. The resulting predictions of seasonal variations of relative sea level strongly depend on location, with peak variations ranging from 3 mm to 19 mm. The largest peak variations are predicted in mid-August around Antarctica and the southern hemisphere in general; the lowest variations are predicted in the northern hemisphere. Corresponding maximum continental loading occurs in Canada and Siberia at the water

  12. A complete active space self-consistent field study of the photochemistry of nitrosamine

    SciTech Connect

    Pelaez, Daniel; Arenas, Juan F.; Otero, Juan C.; Soto, Juan

    2006-10-28

    Photodissociation mechanisms of nitrosamine (NH{sub 2}NO) have been studied at the complete active space self-consistent field level of theory in conjunction with atomic-natural-orbital-type basis sets. In addition, the energies of all the critical points and the potential energy curves connecting them have been recomputed with the multiconfigurational second-order perturbation method. Ground state minimum of nitrosamine has a C{sub 1} nonplanar structure with the hydrogen atoms of the amino moiety out of the plane defined by the N-N-O bonds. Electronic transitions to the three lowest states are allowed by selection rules: (i) S{sub 0}{yields}S{sub 3} (7.41 eV) has an oscillator strength of f=0.0006 and it is assigned as an (np{sub O}){sup 0}{yields}({pi}{sub NO}*){sup 2} transition, (ii) S{sub 0}{yields}S{sub 2} (5.86 eV) has an oscillator strength of f=0.14 and it is assigned as an np{sub N}{yields}{pi}{sub NO}* transition, and (iii) S{sub 0}{yields}S{sub 1} (2.98 eV) has an oscillator strength of f=0.002 and it is assigned as an np{sub O}{yields}{pi}{sub NO}* transition. It is found that N-N bond cleavage is the most likely process in all the photochemical relevant states, namely, S{sub 1} (1 {sup 1}A{sup ''}), S{sub 2} (2 {sup 1}A{sup '}), and T{sub 1} (1 {sup 3}A{sup ''}). While S{sub 1} and T{sub 1} yield exclusively homolytic dissociation: NH{sub 2}NO{yields}NH{sub 2} (1 {sup 2}B{sub 1})+NO(X {sup 2}{pi}), on S{sub 2} the latter process constitutes the major path, but two additional minor channels are also available: adiabatic homolytic dissociation: NH{sub 2}NO{yields}NH{sub 2} (1 {sup 2}A{sub 1})+NO(X {sup 2}{pi}), and adiabatic oxygen extrusion: NH{sub 2}NO{yields}NH{sub 2}N (1 {sup 3}A{sub 1})+O({sup 3}P). The excited species NH{sub 2} (1 {sup 2}A{sub 1}) experiences a subsequent ultrafast decay to the ground state, the final products in all cases the fragments being in their lowest electronic state. We have not found a unimolecular mechanism connecting

  13. Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

    SciTech Connect

    Pecoul, S.; Heuraux, S.; Koch, R.; Leclert, G.; Becoulet, A.; Colas, L.

    1999-09-20

    Self-consistent calculations of the 3D electric field patterns between the screen and the plasma have been made with the ICANT code for realistic antennas. Here we explain how the ICRH antennas of the Tore Supra tokamak are modelled.

  14. Quantum Limits in Interferometric GW Antennas

    NASA Technical Reports Server (NTRS)

    Romano, R.; Barone, F.; Maddalena, P.; Solimeno, S.; Zaccaria, F.; Manko, M. A.; Manko, V. I.

    1996-01-01

    We discuss a model for interferometric GW antennas illuminated by a laser beam and a vacuum squeezed field. The sensitivity of the antenna will depend on the properties of the radiation entering the two ports and on the optical characteristics of the interferometer components, e.g. mirrors, beam-splitter, lenses.

  15. First-principles DFT +GW study of oxygen vacancies in rutile TiO2

    NASA Astrophysics Data System (ADS)

    Malashevich, Andrei; Jain, Manish; Louie, Steven G.

    2014-02-01

    We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined DFT +GW formalism, including the necessary electrostatic corrections for the supercells with charged defects. We find the oxygen vacancy to be a negative U defect, where U is the defect electron addition energy. For Fermi level values below ˜2.8 eV (relative to the valence-band maximum), we find the +2 charge state of the vacancy to be the most stable, while above 2.8 eV we find that the neutral charge state is the most stable.

  16. Quasiparticles near domain walls in hexagonal superconductors

    NASA Astrophysics Data System (ADS)

    Mukherjee, S. P.; Samokhin, K. V.

    2016-02-01

    We calculate the energy spectrum of quasiparticles trapped by a domain wall separating different time-reversal symmetry-breaking ground states in a hexagonal superconductor, such as UPt3. The bound-state energy is found to be strongly dependent on the gap symmetry, the domain-wall orientation, the quasiparticle's direction of semiclassical propagation, and the phase difference between the domains. We calculate the corresponding density of states and show how one can use its prominent features, in particular, the zero-energy singularity, to distinguish between different pairing symmetries.

  17. Quasiparticles near domain walls in hexagonal superconductors

    NASA Astrophysics Data System (ADS)

    Mukherjee, Soumya; Samokhin, Kirill

    We calculate the energy spectrum of quasiparticles trapped by a domain wall separating different time reversal symmetry-breaking ground states in a hexagonal superconductor, such as UPt3. The bound state energy is found to be strongly dependent on the gap symmetry, the domain wall orientation, the quasiparticle's direction of semiclassical propagation, and the phase difference between the domains. We calculate the corresponding density of states and show how one can use its prominent features, in particular, the zero-energy singularity, to distinguish between different pairing symmetries. Discovery Grant from the Natural Sciences and Engineering Research Council of Canada.

  18. Quasiparticle excitations of adsorbates on doped graphene

    NASA Astrophysics Data System (ADS)

    Lischner, Johannes; Wickenburg, Sebastian; Wong, Dillon; Karrasch, Christoph; Wang, Yang; Lu, Jiong; Omrani, Arash A.; Brar, Victor; Tsai, Hsin-Zon; Wu, Qiong; Corsetti, Fabiano; Mostofi, Arash; Kawakami, Roland K.; Moore, Joel; Zettl, Alex; Louie, Steven G.; Crommie, Mike

    Adsorbed atoms and molecules can modify the electronic structure of graphene, but in turn it is also possible to control the properties of adsorbates via the graphene substrate. In my talk, I will discuss the electronic structure of F4-TCNQ molecules on doped graphene and present a first-principles based theory of quasiparticle excitations that captures the interplay of doping-dependent image charge interactions between substrate and adsorbate and electron-electron interaction effects on the molecule. The resulting doping-dependent quasiparticle energies will be compared to experimental scanning tunnelling spectra. Finally, I will also discuss the effects of charged adsorbates on the electronic structure of doped graphene.

  19. Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.

    PubMed

    Faber, C; Boulanger, P; Attaccalite, C; Duchemin, I; Blase, X

    2014-03-13

    Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined. PMID:24516185

  20. Fourier transform-based scattering-rate method for self-consistent simulations of carrier transport in semiconductor heterostructures

    SciTech Connect

    Schrottke, L. Lü, X.; Grahn, H. T.

    2015-04-21

    We present a self-consistent model for carrier transport in periodic semiconductor heterostructures completely formulated in the Fourier domain. In addition to the Hamiltonian for the layer system, all expressions for the scattering rates, the applied electric field, and the carrier distribution are treated in reciprocal space. In particular, for slowly converging cases of the self-consistent solution of the Schrödinger and Poisson equations, numerous transformations between real and reciprocal space during the iterations can be avoided by using the presented method, which results in a significant reduction of computation time. Therefore, it is a promising tool for the simulation and efficient design of complex heterostructures such as terahertz quantum-cascade lasers.

  1. Development of a two-particle self-consistent method for multiorbital systems and its application to unconventional superconductors

    NASA Astrophysics Data System (ADS)

    Miyahara, Hideyuki; Arita, Ryotaro; Ikeda, Hiroaki

    2013-01-01

    We extend the two-particle self-consistent method proposed by Vilk and Tremblay [J. Phys. I (France)JPGCE81155-430410.1051/jp1:1997135 7, 1309 (1997)] to study superconductivity in multiorbital systems. Starting with the sum rules for the spin and charge susceptibilities, we derive self-consistent equations to determine the renormalized effective interactions. We apply this method to the two-orbital dx2-y2-d3z2-r2 model for La2CuO4 and the five-orbital d model for LaFeAsO. Comparing the results with those of the random phase approximation or the fluctuation exchange approximation in which vertex corrections are ignored, we discuss how the vertex corrections affect the pairing instability of La2CuO4 and the dominant pairing symmetry of LaFeAsO.

  2. Self-consistent analysis of mobility-lifetime products and subgap absorption on different PECVD a-Si:H films

    SciTech Connect

    Jiao, L.; Semoushikina, S.; Lee, Y.; Wronski, C.R.

    1997-07-01

    The photoconductivity and subband gap absorption measurements over a wide range of generation rate(G) have been carried out on diluted and undiluted a-Si:H. It is found that in these high quality films there are significant differences in the functional dependence of mobility-lifetime ({micro}{tau}) products on G. In addition to the different values of subgap absorption ({alpha}) there are also distinct differences in the dependence of {alpha} on photon energy (E) as well as G. It is difficult to self consistently analyze the results on the undiluted film with the previously used three gaussian distribution, particularly at high generation rates. Self consistent analysis is obtained when the (+/0) transitions of negative charged defects and the (0/{minus}) transitions of positive charged defects are introduced respectively closer to the valence and conduction bands. This new gap state distribution is a better representation for the defect pool model and potential fluctuation model.

  3. Self-consistent scheme for optical response of large hybrid networks of semiconductor quantum dots and plasmonic metal nanoparticles

    NASA Astrophysics Data System (ADS)

    Hayati, L.; Lane, C.; Barbiellini, B.; Bansil, A.; Mosallaei, H.

    2016-06-01

    We discuss a self-consistent scheme for treating the optical response of large, hybrid networks of semiconducting quantum dots (SQDs) and plasmonic metallic nanoparticles (MNPs). Our method is efficient and scalable and becomes exact in the limiting case of weakly interacting SQDs. The self-consistent equations obtained for the steady state are analogous to the von Neumann equations of motion for the density matrix of a SQD placed in an effective electric field computed within the discrete dipole approximation. Illustrative applications of the theory to square and honeycomb SQD, MNP, and hybrid SDQ-MNP lattices as well as SQD-MNP dimers are presented. Our results demonstrate that hybrid SQD-MNP lattices can provide flexible platforms for light manipulation with tunable resonant characteristics.

  4. Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

    SciTech Connect

    Bates, Jefferson E.; Shiozaki, Toru

    2015-01-28

    We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

  5. Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; DiStasio, Robert A.; Ambrosetti, Alberto; Car, Roberto; Tkatchenko, Alexandre

    2015-05-01

    How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)]. Not surprisingly, vdW self-consistency leads to tiny modifications of the structure, stability, and electronic properties of molecular dimers and crystals. However, unexpectedly large effects were found in the binding energies, distances, and electrostatic moments of highly polarizable alkali-metal dimers. Most importantly, vdW interactions induced complex and sizable electronic charge redistribution in the vicinity of metallic surfaces and at organic-metal interfaces. As a result, a substantial influence on the computed work functions was found, revealing a nontrivial connection between electrostatics and long-range electron correlation effects.

  6. Self-Consistent Current Sheets and Filaments in Relativistic Collisionless Plasma with Arbitrary Energy Distribution of Particles

    SciTech Connect

    Kocharovsky, V. V.; Kocharovsky, Vl. V.; Martyanov, V. Ju.

    2010-05-28

    A new class of self-consistent planar current sheets and cylindrical current filaments with a functional freedom for the resultant spatial profiles is found analytically for collisionless plasma. Invariants of particle motion are employed to obtain exact stationary solutions of Vlasov-Maxwell equations for arbitrary energy distribution of particles. This method automatically takes into account complicated particle motion in a self-consistent magnetic field, can be equally well applied to relativistic and nonrelativistic plasma, and yields a much wider class of solutions as compared to models of the Harris-Bennett type and their known generalizations. We discuss typical analytical solutions and general properties of magnetostatic neutral structures: spatial scales, magnitudes of current and magnetic field, degree of anisotropy of particle distributions, and possible equipartition of magnetic and particle energies.

  7. Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

    NASA Astrophysics Data System (ADS)

    Finzel, Kati

    2016-01-01

    The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

  8. Shock Hugoniots based on the self-consistent average atom (SCAA) model. Theory and experiments. (Second revision)

    NASA Astrophysics Data System (ADS)

    Rozsnyai, Balazs F.

    2012-03-01

    We use a "self-consistent average atom" (SCAA) model to compute shock Hugoniots for aluminum, iron, molybdenum, strontium, barium and thulium. The pressures and energies include relativistic effects. We make comparisons with the Thomas-Fermi-Dirac (TFD) model and with the available experimental data including pressures, shock and particle speeds and energy deposition. The connection between the usage of the "average atom" (AA) model and "detailed configuration accounting" (DCA) is discussed in the Appendix.

  9. A self-consistent method for the determination of neutral density from X-ray impurity spectra

    NASA Astrophysics Data System (ADS)

    Rosmej, F. B.; Lisitsa, V. S.

    1998-07-01

    A new method for the determination of neutral densities and the electron lifetime from X-ray line spectra through charge exchange processes is proposed. The non-equilibrium population of neutrals and the charge exchange from their excited states in plasma regimes of high density and temperature have been calculated in a self-consistent manner through the introduction of an “effective diffusion rate”.

  10. Generalized fractional supertrace identity for Hamiltonian structure of NLS-MKdV hierarchy with self-consistent sources

    NASA Astrophysics Data System (ADS)

    Dong, Huan He; Guo, Bao Yong; Yin, Bao Shu

    2016-06-01

    In the paper, based on the modified Riemann-Liouville fractional derivative and Tu scheme, the fractional super NLS-MKdV hierarchy is derived, especially the self-consistent sources term is considered. Meanwhile, the generalized fractional supertrace identity is proposed, which is a beneficial supplement to the existing literature on integrable system. As an application, the super Hamiltonian structure of fractional super NLS-MKdV hierarchy is obtained.

  11. Self-consistent description of the core and boundary plasma in the high-field ignition experiment

    NASA Astrophysics Data System (ADS)

    Stankiewicz, R.; Zagórski, R.

    2000-03-01

    A model has been developed which is capable to describe in a self-consistent way plasma dynamics in the center and edge region of fusion reactor. The core plasma is treated in the frame of 1D radial transport model whereas a 1D analytical model along magnetic field lines for plasma and impurity transport outside the last closed magnetic surface (LCMS) is applied. The model has been used to investigate operation regimes of the high-field IGNITOR experiment.

  12. Chemical potential beyond the quasiparticle mean field

    SciTech Connect

    Dinh Dang, N.; Hung, N. Quang

    2010-03-15

    The effects of quantal and thermal fluctuations beyond the BCS quasiparticle mean field on the chemical potential are studied within a model, which consists of N particles distributed amongst {Omega} doubly folded equidistant levels interacting via a pairing force with parameter G. The results obtained at zero and finite temperatures T within several approaches, which include the fluctuations beyond the BCS theory, are compared with the exact results. The chemical potential, defined as the Lagrangian multiplier to preserve the average number of particles, is compared with the corresponding quantity, which includes the effect from fluctuations of particle and quasiparticle numbers beyond the BCS quasiparticle mean field. The analysis of the results shows that the latter differs significantly from the former as functions of G and T. The chemical potential loses its physical meaning in the system with a fixed number of particles or after eliminating quantal fluctuations of particle (quasiparticle) numbers by means of particle number projection. The validity of the criterion for the signature of the transition to Bose-Einstein condensation, which occurs in infinite systems when the chemical potential hits the bottom of the energy spectrum, is reexamined for the finite multilevel model.

  13. Two-way self-consistent simulation of the inner magnetosphere driven by realistic electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Ilie, Raluca; Liemohn, Michael; Toth, Gabor

    2014-05-01

    The geomagnetic storm of August 6, 2011 is examined using the two-way self consistent coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model, the Block Adaptive Tree Solar Wind Roes-Type Scheme (BATS-R-US) MHD model and the Ridley Ionospheric Model (RIM) through the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounce-averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. This model was generalized to accommodate arbitrary magnetic fields and through the coupling with the SWMF it obtains magnetic field description along with plasma distribution at the model boundaries from the BATS-R-US model within the SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. Our study tests the various levels of coupling between the three models, highlighting the role the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. We use the results of the coupled HEIDI, BATSRUS and RIM models during disturbed conditions to study the importance of a kinetic self-consistent approach to the description of geospace.

  14. Self-Consistent Ring Current Modeling with Propagating Electromagnetic Ion Cyclotron Waves in the Presence of Heavy Ions

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Gamayunov, K. V.; Gallagher, D. L.; Kozyra, J. U.; Liemohn, M. W.

    2006-01-01

    The self-consistent treatment of the RC ion dynamics and EMlC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. Under certain conditions, relativistic electrons, with energies greater than or equal to 1 MeV, can be removed from the outer radiation belt by EMlC wave scattering during a magnetic storm (Summers and Thorne, 2003; Albert, 2003). That is why the modeling of EMlC waves is critical and timely issue in magnetospheric physics. This study will generalize the self-consistent theoretical description of RC ions and EMlC waves that has been developed by Khazanov et al. [2002, 2003] and include the heavy ions and propagation effects of EMlC waves in the global dynamic of self-consistent RC - EMlC waves coupling. The results of our newly developed model that will be presented at Huntsville 2006 meeting, focusing mainly on the dynamic of EMlC waves and comparison of these results with the previous global RC modeling studies devoted to EMlC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

  15. Self-Consistent Ring Current Modeling with Propagating Electromagnetic Ion Cyclotron Waves in the Presence of Heavy Ions

    NASA Technical Reports Server (NTRS)

    Khazanov, George V.

    2006-01-01

    The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. To describe the RC evolution itself this study uses the ring current-atmosphere interaction model (RAM). RAM solves the gyration and bounce-averaged Boltzmann-Landau equation inside of geosynchronous orbit. Originally developed at the University of Michigan, there are now several branches of this model currently in use as describe by Liemohn namely those at NASA Goddard Space Flight Center This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at GEM meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

  16. A Simulation Model for Drift Resistive Ballooning Turbulence Examining the Influence of Self-consistent Zonal Flows

    NASA Astrophysics Data System (ADS)

    Cohen, Bruce; Umansky, Maxim; Joseph, Ilon

    2015-11-01

    Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (LLNL-ABS-674950).

  17. Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation

    PubMed Central

    Proynov, Emil; Liu, Fenglai; Shao, Yihan; Kong, Jing

    2012-01-01

    In a recent letter [E. Proynov, Y. Shao, and J. Kong, Chem. Phys. Lett. 493, 381 (2010)10.1016/j.cplett.2010.05.029], Becke's B05 model of nondynamic electron correlation in density functional theory was implemented self-consistently with computational efficiency (the “SCF-RI-B05” scheme). Important modifications of the algorithm were done in order to make the self-consistency feasible. In the present work, we give a complete account of the SCF-RI-B05 algorithm, including all the formulae for the analytical representation of the B05 functional and for its self-consistent field (SCF) potential. The average performance of the SCF-RI-B05 method reported in the above letter was somewhat less accurate, compared to the original B05 implementation, mainly because the parameters of the original B05 model were optimized with post-local-spin-density calculations. In this work, we report improved atomization energies with SCF-RI-B05, based on a SCF re-optimization of its four linear parameters. The re-optimized SCF-RI-B05 scheme is validated also on reaction barriers, and on the subtle energetics of NO dimer, an exemplary system of strong nondynamic correlation. It yields both the binding energy and the singlet-triplet splitting of the NO dimer correctly, and close to the benchmarks reported in the literature. PMID:22280739

  18. 2D Numerical Model And Self-Consistent Particle-In-Cell Simulations Of Coherent Synchrotron Radiation

    NASA Astrophysics Data System (ADS)

    Kwan, Thomas; Huang, Chengkun; Carlsten, Bruce

    2012-10-01

    Understanding CSR effects in a bunch compressor requires accurate and self-consistent dynamical simulations accounting for the realistic beam shape and parameters, transient dynamics and possibly a material boundary. We first extend the well-known 1D CSR model into two dimensions and develop a simple numerical algorithm based on the Lienard-Wiechert formula for the electric field of a stiff beam. This numerical model includes the 2D spatial dependence of the field in the bending plane and is accurate for arbitrary beam energy. It also removes the singularity in space charge field presented in a 1D model. Good agreement is obtained with 1D CSR analytic [1] result for FEL related beam parameters but deviations are also found for low-energy or large spot size beams and off-axis fields. We also employ fully electromagnetic Particle-In-Cell (PIC) simulations for self-consistent CSR modeling. The relatively large numerical phase error and anisotropy in a standard PIC algorithm is improved with a high order Finite Difference Time Domain scheme. Detail self-consistent PIC simulations of the CSR fields and beam dynamics will be presented and discussed.

  19. Using Quasiparticle Poisoning To Detect Photons

    NASA Technical Reports Server (NTRS)

    Echternach, Pierre; Day, Peter

    2006-01-01

    According to a proposal, a phenomenon associated with excitation of quasiparticles in certain superconducting quantum devices would be exploited as a means of detecting photons with exquisite sensitivity. The phenomenon could also be exploited to perform medium-resolution spectroscopy. The proposal was inspired by the observation that Coulomb blockade devices upon which some quantum logic gates are based are extremely sensitive to quasiparticles excited above the superconducting gaps in their leads. The presence of quasiparticles in the leads can be easily detected via the charge states. If quasiparticles could be generated in the leads by absorption of photons, then the devices could be used as very sensitive detectors of electromagnetic radiation over the spectral range from x-rays to submillimeter waves. The devices in question are single-Cooper-pair boxes (SCBs), which are mesoscopic superconducting devices developed for quantum computing. An SCB consists of a small superconducting island connected to a reservoir via a small tunnel junction and connected to a voltage source through a gate capacitor. An SCB is an artificial two-level quantum system, the Hamiltonian of which can be controlled by the gate voltage. One measures the expected value of the charge of the eigenvectors of this quantum system by use of a radio-frequency single-electron transistor. A plot of this expected value of charge as a function of gate voltage resembles a staircase that, in the ideal case, consists of steps of height 2 e (where e is the charge of one electron). Experiments have shown that depending on the parameters of the device, quasiparticles in the form of "broken" Cooper pairs present in the reservoir can tunnel to the island, giving rise to steps of 1 e. This effect is sometimes called "poisoning." Simulations have shown that an extremely small average number of quasiparticles can generate a 1-e periodic signal. In a device according to the proposal, this poisoning would be

  20. Canonical and microcanonical ensemble descriptions of thermal pairing within BCS and quasiparticle random-phase approximation

    SciTech Connect

    Hung, N. Quang; Dang, N. Dinh

    2010-05-15

    We propose a description of pairing properties in finite systems within the canonical and microcanonical ensembles. The approach is derived by solving the BCS and self-consistent quasiparticle random-phase approximation with the Lipkin-Nogami particle-number projection at zero temperature. The obtained eigenvalues are embedded into the canonical and microcanonical ensembles. The results obtained are found in quite good agreement with the exact solutions of the doubly-folded equidistant multilevel pairing model as well as the experimental data for {sup 56}Fe nucleus. The merit of the present approach resides in its simplicity and its application to a wider range of particle number, where the exact solution is impracticable.

  1. Tests of General Relativity with GW150914.

    PubMed

    Abbott, B P; Abbott, R; Abbott, T D; Abernathy, M R; Acernese, F; Ackley, K; Adams, C; Adams, T; Addesso, P; Adhikari, R X; Adya, V B; Affeldt, C; Agathos, M; Agatsuma, K; Aggarwal, N; Aguiar, O D; Aiello, L; Ain, A; Ajith, P; Allen, B; Allocca, A; Altin, P A; Anderson, S B; Anderson, W G; Arai, K; Araya, M C; Arceneaux, C C; Areeda, J S; Arnaud, N; Arun, K G; Ascenzi, S; Ashton, G; Ast, M; Aston, S M; Astone, P; Aufmuth, P; Aulbert, C; Babak, S; Bacon, P; Bader, M K M; Baker, P T; Baldaccini, F; Ballardin, G; Ballmer, S W; Barayoga, J C; Barclay, S E; Barish, B C; Barker, D; Barone, F; Barr, B; Barsotti, L; Barsuglia, M; Barta, D; Bartlett, J; Bartos, I; Bassiri, R; Basti, A; Batch, J C; Baune, C; Bavigadda, V; Bazzan, M; Behnke, B; Bejger, M; Bell, A S; Bell, C J; Berger, B K; Bergman, J; Bergmann, G; Berry, C P L; Bersanetti, D; Bertolini, A; Betzwieser, J; Bhagwat, S; Bhandare, R; Bilenko, I A; Billingsley, G; Birch, J; Birney, R; Birnholtz, O; Biscans, S; Bisht, A; Bitossi, M; Biwer, C; Bizouard, M A; Blackburn, J K; Blair, C D; Blair, D G; Blair, R M; Bloemen, S; Bock, O; Bodiya, T P; Boer, M; Bogaert, G; Bogan, C; Bohe, A; Bojtos, P; Bond, C; Bondu, F; Bonnand, R; Boom, B A; Bork, R; Boschi, V; Bose, S; Bouffanais, Y; Bozzi, A; Bradaschia, C; Brady, P R; Braginsky, V B; Branchesi, M; Brau, J E; Briant, T; Brillet, A; Brinkmann, M; Brisson, V; Brockill, P; Brooks, A F; Brown, D A; Brown, D D; Brown, N M; Buchanan, C C; Buikema, A; Bulik, T; Bulten, H J; Buonanno, A; Buskulic, D; Buy, C; Byer, R L; Cadonati, L; Cagnoli, G; Cahillane, C; Calderón Bustillo, J; Callister, T; Calloni, E; Camp, J B; Cannon, K C; Cao, J; Capano, C D; Capocasa, E; Carbognani, F; Caride, S; Casanueva Diaz, J; Casentini, C; Caudill, S; Cavaglià, M; Cavalier, F; Cavalieri, R; Cella, G; Cepeda, C B; Cerboni Baiardi, L; Cerretani, G; Cesarini, E; Chakraborty, R; Chalermsongsak, T; Chamberlin, S J; Chan, M; Chao, S; Charlton, P; Chassande-Mottin, E; Chen, H Y; Chen, Y; Cheng, C; Chincarini, A; Chiummo, A; Cho, H S; Cho, M; Chow, J H; Christensen, N; Chu, Q; Chua, S; Chung, S; Ciani, G; Clara, F; Clark, J A; Cleva, F; Coccia, E; Cohadon, P-F; Colla, A; Collette, C G; Cominsky, L; Constancio, M; Conte, A; Conti, L; Cook, D; Corbitt, T R; Cornish, N; Corsi, A; Cortese, S; Costa, C A; Coughlin, M W; Coughlin, S B; Coulon, J-P; Countryman, S T; Couvares, P; Cowan, E E; Coward, D M; Cowart, M J; Coyne, D C; Coyne, R; Craig, K; Creighton, J D E; Cripe, J; Crowder, S G; Cumming, A; Cunningham, L; Cuoco, E; Dal Canton, T; Danilishin, S L; D'Antonio, S; Danzmann, K; Darman, N S; Dattilo, V; Dave, I; Daveloza, H P; Davier, M; Davies, G S; Daw, E J; Day, R; DeBra, D; Debreczeni, G; Degallaix, J; De Laurentis, M; Deléglise, S; Del Pozzo, W; Denker, T; Dent, T; Dereli, H; Dergachev, V; De Rosa, R; DeRosa, R T; DeSalvo, R; Dhurandhar, S; Díaz, M C; Di Fiore, L; Di Giovanni, M; Di Lieto, A; Di Pace, S; Di Palma, I; Di Virgilio, A; Dojcinoski, G; Dolique, V; Donovan, F; Dooley, K L; Doravari, S; Douglas, R; Downes, T P; Drago, M; Drever, R W P; Driggers, J C; Du, Z; Ducrot, M; Dwyer, S E; Edo, T B; Edwards, M C; Effler, A; Eggenstein, H-B; Ehrens, P; Eichholz, J; Eikenberry, S S; Engels, W; Essick, R C; Etzel, T; Evans, M; Evans, T M; Everett, R; Factourovich, M; Fafone, V; Fair, H; Fairhurst, S; Fan, X; Fang, Q; Farinon, S; Farr, B; Farr, W M; Favata, M; Fays, M; Fehrmann, H; Fejer, M M; Ferrante, I; Ferreira, E C; Ferrini, F; Fidecaro, F; Fiori, I; Fiorucci, D; Fisher, R P; Flaminio, R; Fletcher, M; Fournier, J-D; Franco, S; Frasca, S; Frasconi, F; Frei, Z; Freise, A; Frey, R; Frey, V; Fricke, T T; Fritschel, P; Frolov, V V; Fulda, P; Fyffe, M; Gabbard, H A G; Gair, J R; Gammaitoni, L; Gaonkar, S G; Garufi, F; Gatto, A; Gaur, G; Gehrels, N; Gemme, G; Gendre, B; Genin, E; Gennai, A; George, J; Gergely, L; Germain, V; Ghosh, Abhirup; Ghosh, Archisman; Ghosh, S; Giaime, J A; Giardina, K D; Giazotto, A; Gill, K; Glaefke, A; Goetz, E; Goetz, R; Gondan, L; González, G; Gonzalez Castro, J M; Gopakumar, A; Gordon, N A; Gorodetsky, M L; Gossan, S E; Gosselin, M; Gouaty, R; Graef, C; Graff, P B; Granata, M; Grant, A; Gras, S; Gray, C; Greco, G; Green, A C; Groot, P; Grote, H; Grunewald, S; Guidi, G M; Guo, X; Gupta, A; Gupta, M K; Gushwa, K E; Gustafson, E K; Gustafson, R; Hacker, J J; Hall, B R; Hall, E D; Hammond, G; Haney, M; Hanke, M M; Hanks, J; Hanna, C; Hannam, M D; Hanson, J; Hardwick, T; Harms, J; Harry, G M; Harry, I W; Hart, M J; Hartman, M T; Haster, C-J; Haughian, K; Healy, J; Heidmann, A; Heintze, M C; Heitmann, H; Hello, P; Hemming, G; Hendry, M; Heng, I S; Hennig, J; Heptonstall, A W; Heurs, M; Hild, S; Hoak, D; Hodge, K A; Hofman, D; Hollitt, S E; Holt, K; Holz, D E; Hopkins, P; Hosken, D J; Hough, J; Houston, E A; Howell, E J; Hu, Y M; Huang, S; Huerta, E A; Huet, D; Hughey, B; Husa, S; Huttner, S H; Huynh-Dinh, T; Idrisy, A; Indik, N; Ingram, D R; Inta, R; Isa, H N; Isac, J-M; Isi, M; Islas, G; Isogai, T; Iyer, B R; Izumi, K; Jacqmin, T; Jang, H; Jani, K; Jaranowski, P; Jawahar, S; Jiménez-Forteza, F; Johnson, W W; Johnson-McDaniel, N K; Jones, D I; Jones, R; Jonker, R J G; Ju, L; Haris, M K; Kalaghatgi, C V; Kalogera, V; Kandhasamy, S; Kang, G; Kanner, J B; Karki, S; Kasprzack, M; Katsavounidis, E; Katzman, W; Kaufer, S; Kaur, T; Kawabe, K; Kawazoe, F; Kéfélian, F; Kehl, M S; Keitel, D; Kelley, D B; Kells, W; Kennedy, R; Key, J S; Khalaidovski, A; Khalili, F Y; Khan, I; Khan, S; Khan, Z; Khazanov, E A; Kijbunchoo, N; Kim, C; Kim, J; Kim, K; Kim, Nam-Gyu; Kim, Namjun; Kim, Y-M; King, E J; King, P J; Kinzel, D L; Kissel, J S; Kleybolte, L; Klimenko, S; Koehlenbeck, S M; Kokeyama, K; Koley, S; Kondrashov, V; Kontos, A; Korobko, M; Korth, W Z; Kowalska, I; Kozak, D B; Kringel, V; Krishnan, B; Królak, A; Krueger, C; Kuehn, G; Kumar, P; Kuo, L; Kutynia, A; Lackey, B D; Landry, M; Lange, J; Lantz, B; Lasky, P D; Lazzarini, A; Lazzaro, C; Leaci, P; Leavey, S; Lebigot, E O; Lee, C H; Lee, H K; Lee, H M; Lee, K; Lenon, A; Leonardi, M; Leong, J R; Leroy, N; Letendre, N; Levin, Y; Levine, B M; Li, T G F; Libson, A; Littenberg, T B; Lockerbie, N A; Logue, J; Lombardi, A L; London, L T; Lord, J E; Lorenzini, M; Loriette, V; Lormand, M; Losurdo, G; Lough, J D; Lousto, C O; Lovelace, G; Lück, H; Lundgren, A P; Luo, J; Lynch, R; Ma, Y; MacDonald, T; Machenschalk, B; MacInnis, M; Macleod, D M; Magaña-Sandoval, F; Magee, R M; Mageswaran, M; Majorana, E; Maksimovic, I; Malvezzi, V; Man, N; Mandel, I; Mandic, V; Mangano, V; Mansell, G L; Manske, M; Mantovani, M; Marchesoni, F; Marion, F; Márka, S; Márka, Z; Markosyan, A S; Maros, E; Martelli, F; Martellini, L; Martin, I W; Martin, R M; Martynov, D V; Marx, J N; Mason, K; Masserot, A; Massinger, T J; Masso-Reid, M; Matichard, F; Matone, L; Mavalvala, N; Mazumder, N; Mazzolo, G; McCarthy, R; McClelland, D E; McCormick, S; McGuire, S C; McIntyre, G; McIver, J; McManus, D J; McWilliams, S T; Meacher, D; Meadors, G D; Meidam, J; Melatos, A; Mendell, G; Mendoza-Gandara, D; Mercer, R A; Merilh, E; Merzougui, M; Meshkov, S; Messenger, C; Messick, C; Meyers, P M; Mezzani, F; Miao, H; Michel, C; Middleton, H; Mikhailov, E E; Milano, L; Miller, J; Millhouse, M; Minenkov, Y; Ming, J; Mirshekari, S; Mishra, C; Mitra, S; Mitrofanov, V P; Mitselmakher, G; Mittleman, R; Moggi, A; Mohan, M; Mohapatra, S R P; Montani, M; Moore, B C; Moore, C J; Moraru, D; Moreno, G; Morriss, S R; Mossavi, K; Mours, B; Mow-Lowry, C M; Mueller, C L; Mueller, G; Muir, A W; Mukherjee, Arunava; Mukherjee, D; Mukherjee, S; Mukund, N; Mullavey, A; Munch, J; Murphy, D J; Murray, P G; Mytidis, A; Nardecchia, I; Naticchioni, L; Nayak, R K; Necula, V; Nedkova, K; Nelemans, G; Neri, M; Neunzert, A; Newton, G; Nguyen, T T; Nielsen, A B; Nissanke, S; Nitz, A; Nocera, F; Nolting, D; Normandin, M E; Nuttall, L K; Oberling, J; Ochsner, E; O'Dell, J; Oelker, E; Ogin, G H; Oh, J J; Oh, S H; Ohme, F; Oliver, M; Oppermann, P; Oram, Richard J; O'Reilly, B; O'Shaughnessy, R; Ottaway, D J; Ottens, R S; Overmier, H; Owen, B J; Pai, A; Pai, S A; Palamos, J R; Palashov, O; Palomba, C; Pal-Singh, A; Pan, H; Pan, Y; Pankow, C; Pannarale, F; Pant, B C; Paoletti, F; Paoli, A; Papa, M A; Paris, H R; Parker, W; Pascucci, D; Pasqualetti, A; Passaquieti, R; Passuello, D; Patricelli, B; Patrick, Z; Pearlstone, B L; Pedraza, M; Pedurand, R; Pekowsky, L; Pele, A; Penn, S; Perreca, A; Pfeiffer, H P; Phelps, M; Piccinni, O; Pichot, M; Piergiovanni, F; Pierro, V; Pillant, G; Pinard, L; Pinto, I M; Pitkin, M; Poggiani, R; Popolizio, P; Post, A; Powell, J; Prasad, J; Predoi, V; Premachandra, S S; Prestegard, T; Price, L R; Prijatelj, M; Principe, M; Privitera, S; Prix, R; Prodi, G A; Prokhorov, L; Puncken, O; Punturo, M; Puppo, P; Pürrer, M; Qi, H; Qin, J; Quetschke, V; Quintero, E A; Quitzow-James, R; Raab, F J; Rabeling, D S; Radkins, H; Raffai, P; Raja, S; Rakhmanov, M; Rapagnani, P; Raymond, V; Razzano, M; Re, V; Read, J; Reed, C M; Regimbau, T; Rei, L; Reid, S; Reitze, D H; Rew, H; Reyes, S D; Ricci, F; Riles, K; Robertson, N A; Robie, R; Robinet, F; Rocchi, A; Rolland, L; Rollins, J G; Roma, V J; Romano, R; Romanov, G; Romie, J H; Rosińska, D; Rowan, S; Rüdiger, A; Ruggi, P; Ryan, K; Sachdev, S; Sadecki, T; Sadeghian, L; Salconi, L; Saleem, M; Salemi, F; Samajdar, A; Sammut, L; Sanchez, E J; Sandberg, V; Sandeen, B; Sanders, J R; Sassolas, B; Sathyaprakash, B S; Saulson, P R; Sauter, O; Savage, R L; Sawadsky, A; Schale, P; Schilling, R; Schmidt, J; Schmidt, P; Schnabel, R; Schofield, R M S; Schönbeck, A; Schreiber, E; Schuette, D; Schutz, B F; Scott, J; Scott, S M; Sellers, D; Sengupta, A S; Sentenac, D; Sequino, V; Sergeev, A; Serna, G; Setyawati, Y; Sevigny, A; Shaddock, D A; Shah, S; Shahriar, M S; Shaltev, M; Shao, Z; Shapiro, B; Shawhan, P; Sheperd, A; Shoemaker, D H; Shoemaker, D M; Siellez, K; Siemens, X; Sigg, D; Silva, A D; Simakov, D; Singer, A; Singer, L P; Singh, A; Singh, R; Singhal, A; Sintes, A M; Slagmolen, B J J; Smith, J R; Smith, N D; Smith, R J E; Son, E J; Sorazu, B; Sorrentino, F; Souradeep, T; Srivastava, A K; Staley, A; Steinke, M; Steinlechner, J; Steinlechner, S; Steinmeyer, D; Stephens, B C; Stone, R; Strain, K A; Straniero, N; Stratta, G; Strauss, N A; Strigin, S; Sturani, R; Stuver, A L; Summerscales, T Z; Sun, L; Sutton, P J; Swinkels, B L; Szczepańczyk, M J; Tacca, M; Talukder, D; Tanner, D B; Tápai, M; Tarabrin, S P; Taracchini, A; Taylor, R; Theeg, T; Thirugnanasambandam, M P; Thomas, E G; Thomas, M; Thomas, P; Thorne, K A; Thorne, K S; Thrane, E; Tiwari, S; Tiwari, V; Tokmakov, K V; Tomlinson, C; Tonelli, M; Torres, C V; Torrie, C I; Töyrä, D; Travasso, F; Traylor, G; Trifirò, D; Tringali, M C; Trozzo, L; Tse, M; Turconi, M; Tuyenbayev, D; Ugolini, D; Unnikrishnan, C S; Urban, A L; Usman, S A; Vahlbruch, H; Vajente, G; Valdes, G; Vallisneri, M; van Bakel, N; van Beuzekom, M; van den Brand, J F J; Van Den Broeck, C; Vander-Hyde, D C; van der Schaaf, L; van Heijningen, J V; van Veggel, A A; Vardaro, M; Vass, S; Vasúth, M; Vaulin, R; Vecchio, A; Vedovato, G; Veitch, J; Veitch, P J; Venkateswara, K; Verkindt, D; Vetrano, F; Viceré, A; Vinciguerra, S; Vine, D J; Vinet, J-Y; Vitale, S; Vo, T; Vocca, H; Vorvick, C; Voss, D; Vousden, W D; Vyatchanin, S P; Wade, A R; Wade, L E; Wade, M; Walker, M; Wallace, L; Walsh, S; Wang, G; Wang, H; Wang, M; Wang, X; Wang, Y; Ward, R L; Warner, J; Was, M; Weaver, B; Wei, L-W; Weinert, M; Weinstein, A J; Weiss, R; Welborn, T; Wen, L; Weßels, P; Westphal, T; Wette, K; Whelan, J T; White, D J; Whiting, B F; Williams, D; Williams, R D; Williamson, A R; Willis, J L; Willke, B; Wimmer, M H; Winkler, W; Wipf, C C; Wittel, H; Woan, G; Worden, J; Wright, J L; Wu, G; Yablon, J; Yam, W; Yamamoto, H; Yancey, C C; Yap, M J; Yu, H; Yvert, M; Zadrożny, A; Zangrando, L; Zanolin, M; Zendri, J-P; Zevin, M; Zhang, F; Zhang, L; Zhang, M; Zhang, Y; Zhao, C; Zhou, M; Zhou, Z; Zhu, X J; Zucker, M E; Zuraw, S E; Zweizig, J; Boyle, M; Campanelli, M; Hemberger, D A; Kidder, L E; Ossokine, S; Scheel, M A; Szilagyi, B; Teukolsky, S; Zlochower, Y

    2016-06-01

    The LIGO detection of GW150914 provides an unprecedented opportunity to study the two-body motion of a compact-object binary in the large-velocity, highly nonlinear regime, and to witness the final merger of the binary and the excitation of uniquely relativistic modes of the gravitational field. We carry out several investigations to determine whether GW150914 is consistent with a binary black-hole merger in general relativity. We find that the final remnant's mass and spin, as determined from the low-frequency (inspiral) and high-frequency (postinspiral) phases of the signal, are mutually consistent with the binary black-hole solution in general relativity. Furthermore, the data following the peak of GW150914 are consistent with the least-damped quasinormal mode inferred from the mass and spin of the remnant black hole. By using waveform models that allow for parametrized general-relativity violations during the inspiral and merger phases, we perform quantitative tests on the gravitational-wave phase in the dynamical regime and we determine the first empirical bounds on several high-order post-Newtonian coefficients. We constrain the graviton Compton wavelength, assuming that gravitons are dispersed in vacuum in the same way as particles with mass, obtaining a 90%-confidence lower bound of 10^{13}  km. In conclusion, within our statistical uncertainties, we find no evidence for violations of general relativity in the genuinely strong-field regime of gravity. PMID:27314708

  2. Astrophysical unipolar inductors powered by GW emission

    NASA Astrophysics Data System (ADS)

    Dall'Osso, S.; Israel, G. L.; Stella, L.

    2006-03-01

    We consider the Unipolar Inductor Model (Goldreich & Lynden-Bell 1969, ApJ, 156, 59) applied to Double Degenerate Binaries (DDBs) with ultrashort periods (Wu et al. 2002, MNRAS, 331, 221). In this model a magnetized primary white dwarf has a slight asynchronism between its spin and orbital motion, so that the (non-magnetic) secondary experiences a motional electric field when moving through the primary field lines. This induces a current flow between the two stars and provides an electric spin-orbit coupling mechanism for the primary. We study the combined effect of Gravitational Wave emission and electric spin-orbit coupling on the evolution of the primary degree of asynchronism and the associated rate of electric current dissipation in such systems, assuming that the primary's spin is not affected by other mechanisms such as tidal interactions with the companion. In particular, we show that in ultrashort period binaries the emission of GW pumps energy in the electric circuit as to keep it steadily active. This happens despite the fact that spin-orbit coupling can rapidly synchronize the primary, because GW represent a slow desynchronizing mechanism that steadily substracts orbital angular momentum to the system. A slightly asynchronous steady-state is thus achieved, determined by the balance between these two competing effects. This can be shown to correspond to a condition where the total available electric energy is conserved, because of GW emission, while dissipation, synchronization and orbital shrinking continue.

  3. Tests of General Relativity with GW150914

    NASA Astrophysics Data System (ADS)

    Abbott, B. P.; Abbott, R.; Abbott, T. D.; Abernathy, M. R.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Aiello, L.; Ain, A.; Ajith, P.; Allen, B.; Allocca, A.; Altin, P. A.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Arceneaux, C. C.; Areeda, J. S.; Arnaud, N.; Arun, K. G.; Ascenzi, S.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; Babak, S.; Bacon, P.; Bader, M. K. M.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Baune, C.; Bavigadda, V.; Bazzan, M.; Behnke, B.; Bejger, M.; Bell, A. S.; Bell, C. J.; Berger, B. K.; Bergman, J.; Bergmann, G.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Birney, R.; Birnholtz, O.; Biscans, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blair, C. D.; Blair, D. G.; Blair, R. M.; Bloemen, S.; Bock, O.; Bodiya, T. P.; Boer, M.; Bogaert, G.; Bogan, C.; Bohe, A.; Bojtos, P.; Bond, C.; Bondu, F.; Bonnand, R.; Boom, B. A.; Bork, R.; Boschi, V.; Bose, S.; Bouffanais, Y.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brown, N. M.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Calderón Bustillo, J.; Callister, T.; Calloni, E.; Camp, J. B.; Cannon, K. C.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Casanueva Diaz, J.; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C. B.; Cerboni Baiardi, L.; Cerretani, G.; Cesarini, E.; Chakraborty, R.; Chalermsongsak, T.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chen, H. Y.; Chen, Y.; Cheng, C.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, S.; Chung, S.; Ciani, G.; Clara, F.; Clark, J. A.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C. G.; Cominsky, L.; Constancio, M.; Conte, A.; Conti, L.; Cook, D.; Corbitt, T. R.; Cornish, N.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Cowan, E. E.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Craig, K.; Creighton, J. D. E.; Cripe, J.; Crowder, S. G.; Cumming, A.; Cunningham, L.; Cuoco, E.; Dal Canton, T.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Darman, N. S.; Dattilo, V.; Dave, I.; Daveloza, H. P.; Davier, M.; Davies, G. S.; Daw, E. J.; Day, R.; DeBra, D.; Debreczeni, G.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dereli, H.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; DeSalvo, R.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Lieto, A.; Di Pace, S.; Di Palma, I.; Di Virgilio, A.; Dojcinoski, G.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Douglas, R.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Ducrot, M.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Engels, W.; Essick, R. C.; Etzel, T.; Evans, M.; Evans, T. M.; Everett, R.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Fang, Q.; Farinon, S.; Farr, B.; Farr, W. M.; Favata, M.; Fays, M.; Fehrmann, H.; Fejer, M. M.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Fiori, I.; Fiorucci, D.; Fisher, R. P.; Flaminio, R.; Fletcher, M.; Fournier, J.-D.; Franco, S.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fricke, T. T.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H. A. G.; Gair, J. R.; Gammaitoni, L.; Gaonkar, S. G.; Garufi, F.; Gatto, A.; Gaur, G.; Gehrels, N.; Gemme, G.; Gendre, B.; Genin, E.; Gennai, A.; George, J.; Gergely, L.; Germain, V.; Ghosh, Abhirup; Ghosh, Archisman; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glaefke, A.; Goetz, E.; Goetz, R.; Gondan, L.; González, G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gordon, N. A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hacker, J. J.; Hall, B. R.; Hall, E. D.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Hartman, M. T.; Haster, C.-J.; Haughian, K.; Healy, J.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Hofman, D.; Hollitt, S. E.; Holt, K.; Holz, D. E.; Hopkins, P.; Hosken, D. J.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. M.; Huang, S.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Idrisy, A.; Indik, N.; Ingram, D. R.; Inta, R.; Isa, H. N.; Isac, J.-M.; Isi, M.; Islas, G.; Isogai, T.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jang, H.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Johnson-McDaniel, N. K.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Haris, M. K.; Kalaghatgi, C. V.; Kalogera, V.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karki, S.; Kasprzack, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kaur, T.; Kawabe, K.; Kawazoe, F.; Kéfélian, F.; Kehl, M. S.; Keitel, D.; Kelley, D. B.; Kells, W.; Kennedy, R.; Key, J. S.; Khalaidovski, A.; Khalili, F. Y.; Khan, I.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, C.; Kim, J.; Kim, K.; Kim, Nam-Gyu; Kim, Namjun; Kim, Y.-M.; King, E. J.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Koehlenbeck, S. M.; Kokeyama, K.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Kringel, V.; Krishnan, B.; Królak, A.; Krueger, C.; Kuehn, G.; Kumar, P.; Kuo, L.; Kutynia, A.; Lackey, B. D.; Landry, M.; Lange, J.; Lantz, B.; Lasky, P. D.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E. O.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, K.; Lenon, A.; Leonardi, M.; Leong, J. R.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B. M.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Lockerbie, N. A.; Logue, J.; Lombardi, A. L.; London, L. T.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lousto, C. O.; Lovelace, G.; Lück, H.; Lundgren, A. P.; Luo, J.; Lynch, R.; Ma, Y.; MacDonald, T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña-Sandoval, F.; Magee, R. M.; Mageswaran, M.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R. M.; Martynov, D. V.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Melatos, A.; Mendell, G.; Mendoza-Gandara, D.; Mercer, R. A.; Merilh, E.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, J.; Millhouse, M.; Minenkov, Y.; Ming, J.; Mirshekari, S.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, B. C.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mukund, N.; Mullavey, A.; Munch, J.; Murphy, D. J.; Murray, P. G.; Mytidis, A.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Necula, V.; Nedkova, K.; Nelemans, G.; Neri, M.; Neunzert, A.; Newton, G.; Nguyen, T. T.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E.; Nuttall, L. K.; Oberling, J.; Ochsner, E.; O'Dell, J.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; O'Shaughnessy, R.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, H.; Pan, Y.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Paris, H. R.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patricelli, B.; Patrick, Z.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Perreca, A.; Pfeiffer, H. P.; Phelps, M.; Piccinni, O.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Popolizio, P.; Post, A.; Powell, J.; Prasad, J.; Predoi, V.; Premachandra, S. S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L.; Puncken, O.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Qin, J.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Reyes, S. D.; Ricci, F.; Riles, K.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, R.; Romanov, G.; Romie, J. H.; Rosińska, D.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O.; Savage, R. L.; Sawadsky, A.; Schale, P.; Schilling, R.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, S. M.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sequino, V.; Sergeev, A.; Serna, G.; Setyawati, Y.; Sevigny, A.; Shaddock, D. A.; Shah, S.; Shahriar, M. S.; Shaltev, M.; Shao, Z.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sigg, D.; Silva, A. D.; Simakov, D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, J. R.; Smith, N. D.; Smith, R. J. E.; Son, E. J.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stone, R.; Strain, K. A.; Straniero, N.; Stratta, G.; Strauss, N. A.; Strigin, S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sutton, P. J.; Swinkels, B. L.; Szczepańczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tápai, M.; Tarabrin, S. P.; Taracchini, A.; Taylor, R.; Theeg, T.; Thirugnanasambandam, M. P.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Tomlinson, C.; Tonelli, M.; Torres, C. V.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trifirò, D.; Tringali, M. C.; Trozzo, L.; Tse, M.; Turconi, M.; Tuyenbayev, D.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; Vallisneri, M.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Vass, S.; Vasúth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Viceré, A.; Vinciguerra, S.; Vine, D. J.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, X.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Weßels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; White, D. J.; Whiting, B. F.; Williams, D.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Worden, J.; Wright, J. L.; Wu, G.; Yablon, J.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, H.; Yvert, M.; ZadroŻny, A.; Zangrando, L.; Zanolin, M.; Zendri, J.-P.; Zevin, M.; Zhang, F.; Zhang, L.; Zhang, M.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, X. J.; Zucker, M. E.; Zuraw, S. E.; Zweizig, J.; Boyle, M.; Campanelli, M.; Hemberger, D. A.; Kidder, L. E.; Ossokine, S.; Scheel, M. A.; Szilagyi, B.; Teukolsky, S.; Zlochower, Y.; LIGO Scientific; Virgo Collaborations

    2016-06-01

    The LIGO detection of GW150914 provides an unprecedented opportunity to study the two-body motion of a compact-object binary in the large-velocity, highly nonlinear regime, and to witness the final merger of the binary and the excitation of uniquely relativistic modes of the gravitational field. We carry out several investigations to determine whether GW150914 is consistent with a binary black-hole merger in general relativity. We find that the final remnant's mass and spin, as determined from the low-frequency (inspiral) and high-frequency (postinspiral) phases of the signal, are mutually consistent with the binary black-hole solution in general relativity. Furthermore, the data following the peak of GW150914 are consistent with the least-damped quasinormal mode inferred from the mass and spin of the remnant black hole. By using waveform models that allow for parametrized general-relativity violations during the inspiral and merger phases, we perform quantitative tests on the gravitational-wave phase in the dynamical regime and we determine the first empirical bounds on several high-order post-Newtonian coefficients. We constrain the graviton Compton wavelength, assuming that gravitons are dispersed in vacuum in the same way as particles with mass, obtaining a 90%-confidence lower bound of 1013 km . In conclusion, within our statistical uncertainties, we find no evidence for violations of general relativity in the genuinely strong-field regime of gravity.

  4. Gap-engineered quasiparticle traps in the fluxonium artificial atom

    NASA Astrophysics Data System (ADS)

    Serniak, K.; de Lange, G.; Vool, U.; Hays, M.; Burkhart, L. D.; Gao, Y. Y.; Wang, C.; Sliwa, K. M.; Pop, I. M.; Frunzio, L.; Glazman, L. I.; Schoelkopf, R. J.; Devoret, M. H.

    Recent experiments have shown that the density of quasiparticles in superconducting quantum circuits exceeds the expected thermal density. In Josephson junction based superconducting qubits, these non-equilibrium quasiparticles can tunnel through the junctions of the circuit, causing decoherence. Quasiparticle traps aim to reduce the density of quasiparticles near the junctions, and therefore the rate of energy loss and dephasing due to tunneling events. These traps must be designed to not introduce any additional losses in the qubit. In this talk we will discuss recent progress in the design and implementation of quasiparticle traps in the fluxonium artificial atom. Work supported by ARO, ONR, YINQE, and the European Union.

  5. Superconducting resonators with trapped vortices under direct injection of quasiparticles

    NASA Astrophysics Data System (ADS)

    Nsanzineza, Ibrahim; Patel, Umesh; Dodge, K. R.; McDermott, R. F.; Plourde, B. L. T.

    Nonequilibrium quasiparticles and trapped magnetic flux vortices can significantly impact the performance of superconducting microwave resonant circuits and qubits at millikelvin temperatures. Quasiparticles result in excess loss, reducing resonator quality factors and qubit lifetimes. Vortices trapped near regions of large microwave currents also contribute excess loss. However, vortices located in current-free areas in the resonator or in the ground plane of a device can actually trap quasiparticles and lead to a reduction in the quasiparticle loss. We will describe experiments involving the controlled trapping of vortices in superconducting resonators with direct injection of quasiparticles using Normal metal-Insulator-Superconductor (NIS)-tunnel junctions.

  6. Normal Metal Quasiparticle Traps in 3D-Transmon Qubits

    NASA Astrophysics Data System (ADS)

    Burkhart, Luke D.; Gao, Yvonne Y.; Wang, Chen; Serniak, Kyle; de Lange, Gijs; Chu, Yiwen; Vool, Uri; Frunzio, Luigi; Devoret, Michel H.; Catelani, Gianluigi; Glazman, Leonid I.; Schoelkopf, Robert J.

    Quasiparticles are a known source of decoherence in Josephson-junction based superconducting qubits. While equilibrium quasiparticles should not be present in devices operated at dilution refrigeration temperatures well below the superconducting energy gap, non-thermal quasiparticles have been observed in many different superconducting qubits, including 3D-transmons and fluxonium qubits. Vortices induced by applied magnetic fields have been shown to improve non-equilibrium quasiparticle decay rates and improve coherence times by creating regions of the superconductor with vanishing energy gap, which act as quasiparticle traps. We aim to further mitigate quasiparticle-induced limits on coherence by engineering strong trapping via the introduction of normal metal to the superconducting qubit. In this talk, we present recent results regarding normal metal quasiparticle traps in 3D-transmon qubits. Work supported by ARO, A*STAR.

  7. Quasiparticle-continuum level repulsion in a quantum magnet

    DOE PAGESBeta

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G.  E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; et al

    2015-11-30

    When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here,more » we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6.« less

  8. Quasiparticle-continuum level repulsion in a quantum magnet

    SciTech Connect

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G.  E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; Kim, Young-June

    2015-11-30

    When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6.

  9. Quasiparticle-continuum level repulsion in a quantum magnet

    NASA Astrophysics Data System (ADS)

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G. E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; Kim, Young-June

    2016-03-01

    When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. However, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. In our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states.

  10. Self-Consistant Numerical Modeling of E-Cloud Driven Instability of a Bunch Train in the CERN SPS

    SciTech Connect

    Vay, J-L.; Furman, M.A.; Secondo, R.; Venturini, M.; Fox, J.D.; Rivetta, C.H,

    2010-09-01

    The simulation package WARP-POSINST was recently upgraded for handling multiple bunches and modeling concurrently the electron cloud buildup and its effect on the beam, allowing for direct self-consistent simulation of bunch trains generating, and interacting with, electron clouds. We have used the WARP-POSINST package on massively parallel supercomputers to study the growth rate and frequency patterns in space-time of the electron cloud driven transverse instability for a proton bunch train in the CERN SPS accelerator. Results suggest that a positive feedback mechanism exists between the electron buildup and the e-cloud driven transverse instability, leading to a net increase in predicted electron density. Comparisons to selected experimental data are also given. Electron clouds have been shown to trigger fast growing instabilities on proton beams circulating in the SPS and other accelerators. So far, simulations of electron cloud buildup and their effects on beam dynamics have been performed separately. This is a consequence of the large computational cost of the combined calculation due to large space and time scale disparities between the two processes. We have presented the latest improvements of the simulation package WARP-POSINST for the simulation of self-consistent ecloud effects, including mesh refinement, and generation of electrons from gas ionization and impact at the pipe walls. We also presented simulations of two consecutive bunches interacting with electrons clouds in the SPS, which included generation of secondary electrons. The distribution of electrons in front of the first beam was initialized from a dump taken from a preceding buildup calculation using the POSINST code. In this paper, we present an extension of this work where one full batch of 72 bunches is simulated in the SPS, including the entire buildup calculation and the self-consistent interaction between the bunches and the electrons. Comparisons to experimental data are also given.

  11. Self-Consistent Model of Magnetospheric Ring Current and Propagating Electromagnetic Ion Cyclotron Waves: Waves in Multi-Ion Magnetosphere

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Gamayunov, K. V.; Gallagher, D. L.; Kozyra, J. U.

    2006-01-01

    The further development of a self-consistent theoretical model of interacting ring current ions and electromagnetic ion cyclotron waves (Khazanov et al., 2003) is presented In order to adequately take into account wave propagation and refraction in a multi-ion magnetosphere, we explicitly include the ray tracing equations in our previous self-consistent model and use the general form of the wave kinetic equation. This is a major new feature of the present model and, to the best of our knowledge, the ray tracing equations for the first time are explicitly employed on a global magnetospheric scale in order to self-consistently simulate the spatial, temporal, and spectral evolution of the ring current and of electromagnetic ion cyclotron waves To demonstrate the effects of EMIC wave propagation and refraction on the wave energy distribution and evolution, we simulate the May 1998 storm. The main findings of our simulation can be summarized as follows. First, owing to the density gradient at the plasmapause, the net wave refraction is suppressed, and He+-mode grows preferably at the plasmapause. This result is in total agreement with previous ray tracing studies and is very clearly found in presented B field spectrograms. Second, comparison of global wave distributions with the results from another ring current model (Kozyra et al., 1997) reveals that this new model provides more intense and more highly plasmapause-organized wave distributions during the May 1998 storm period Finally, it is found that He(+)-mode energy distributions are not Gaussian distributions and most important that wave energy can occupy not only the region of generation, i.e., the region of small wave normal angles, but all wave normal angles, including those to near 90 . The latter is extremely crucial for energy transfer to thermal plasmaspheric electrons by resonant Landau damping and subsequent downward heat transport and excitation of stable auroral red arcs.

  12. Self-Consistent Model of Magnetospheric Ring Current and Propagating Electromagnetic Ion Cyclotron Waves. 1; Waves in Multi Ion Magnetosphere

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Gumayunov, K. V.; Gallagher, D. L.; Kozyra, J. U.

    2006-01-01

    The further development of a self-consistent theoretical model of interacting ring current ions and electromagnetic ion cyclotron waves [Khazanov et al., 2003] is presented. In order to adequately take into account the wave propagation and refraction in a multi-ion plasmasphere, we explicitly include the ray tracing equations in our previous self-consistent model and use the general form of the wave kinetic equation. This is a major new feature of the present model and, to the best of our knowledge, the ray tracing equations for the first time are explicitly employed on a global magnetospheric scale in order to self-consistently simulate spatial, temporal, and spectral evolutions of the ring current and electromagnetic ion cyclotron waves. To demonstrate the effects of EMIC wave propagation and refraction on the EMIC wave energy distributions and evolution we simulate the May 1998 storm. The main findings of our simulation can be summarized as follows. First, due to the density gradient at the plasmapause, the net wave refraction is suppressed, and He(+)-mode grows preferably at plasmapause. This result is in a total agreement with the previous ray tracing studies, and very clear observed in presented B-field spectrograms. Second, comparison the global wave distributions with the results from other ring current model [Kozyra et al., 1997] reveals that our model provides more intense and higher plasmapause organized distributions during the May, 1998 storm period. Finally, the found He(+)-mode energy distributions are not Gaussian distributions, and most important that wave energy can occupy not only the region of generation, i. e. the region of small wave normal angles, but the entire wave normal angle region and even only the region near 90 degrees. The latter is extremely crucial for energy transfer to thermal plasmaspheric electrons by resonant Landau damping, and subsequent downward heat transport and excitation of stable auroral red arcs.

  13. Self-Consistent Thermal Accretion Disk Corona Models for Compact Objects. II; Application to Cygnus X-1

    NASA Technical Reports Server (NTRS)

    Dove, James B.; Wilms, Joern; Maisack, Michael; Begelman, Mitchell C.

    1997-01-01

    We apply our self-consistent accretion disk corona (ADC) model, with two different geometries, to the broadband X-ray spectrum of the black hole candidate Cygnus X-1. As shown in a companion paper, models in which the Comptonizing medium is a slab surrounding the cold accretion disk cannot have a temperature higher than about 140 keV for optical depths greater than 0.2, resulting in spectra that are much softer than the observed 10-30 keV spectrum of Cyg X-1. In addition, the slab-geometry models predict a substantial "soft excess" at low energies, a feature not observed for Cyg X-1, and Fe K-alpha fluorescence lines that are stronger than observed. Previous Comptonization models in the literature have invoked a slab geometry with optical depth tau(sub T) approx. greater than 0.3 and coronal temperature T(sub c) approx. 150 keV, but they are not self-consistent. Therefore, ADC models with a slab geometry are not appropriate for explaining the X-ray spectrum of Cyg X-1. Models with a spherical corona and an exterior disk, however, predict much higher self-consistent coronal temperatures than the slab-geometry models. The higher coronal temperatures are due to the lower amount of reprocessing of coronal radiation in the accretion disk, giving rise to a lower Compton cooling rate. Therefore, for the sphere-plus-disk geometry, the predicted spectrum can be hard enough to describe the observed X-ray continuum of Cyg X-1 while predicting Fe fluorescence lines having an equivalent width of approx. 40 eV. Our best-fit parameter values for the sphere-plus-disk geometry are tau(sub T) approx. equal to 1.5 and T(sub c) approx. equal to 90 keV.

  14. Self-Consistent Model of Magnetospheric Ring Current and Electromagnetic Ion Cyclotron Waves: The May 2-7, 1998, Storm

    NASA Technical Reports Server (NTRS)

    Khazanov, G. V.; Gamayunov, K. V.; Jordanova, V. K.

    2003-01-01

    Complete description of a self-consistent model for magnetospheric ring current interacting with electromagnetic ion cyclotron waves is presented. The model is based on the system of two kinetic equations; one equation describes the ring current ion dynamics, and another equation describes the wave evolution. The effects on ring current ions interacting with electromagnetic ion cyclotron waves, and back on waves, are considered self-consistently by solving both equations on a global magnetospheric scale under non steady-state conditions. In the paper by Khazanov et al. [2002] this self-consistent model has only been shortly outlined, and discussions of many the model related details have been omitted. For example, in present study for the first time a new algorithm for numerical finding of the resonant numbers for quasilinear wave-particle interaction is described, or it is demonstrated that in order to describe quasilinear interaction in a multi-ion thermal plasma correctly, both e and He(+) modes of electromagnetic ion cyclotron waves should be employed. The developed model is used to simulate the entire May 2-7, 1998 storm period. Trapped number fluxes of the ring current protons are calculated and presented along with their comparison with the data measured by the 3D hot plasma instrument Polar/HYDRA. Examining of the wave (MLT, L shell) distributions produced during the storm progress reveals an essential intensification of the wave emissions in about two days after main phase of storm. This result is well consistent with the earlier ground-based observations. Also the theoretical shapes and the occurrence rates for power spectral densities of electromagnetic ion cyclotron waves are studied. It is found that in about 2 days after the storm main phase on May 4, mainly non Gaussian shapes of power spectral densities are produced.

  15. Fully Self-Consistent Ion-Drag-Force Calculations for Dust in Collisional Plasmas with an External Electric Field

    NASA Astrophysics Data System (ADS)

    Patacchini, Leonardo; Hutchinson, Ian H.

    2008-07-01

    The ion drag force on a spherical dust particle immersed in a flowing plasma with an external electric field is self-consistently calculated using the particle-in-cell code SCEPTIC in the entire range of charge-exchange collisionality. Our results, not based on questionable approximations, extend prior analytic calculations valid only in a few limiting regimes. Particular attention is given to the force direction, shown never to be directed opposite to the flow except in the continuum limit, where other forces are of a much stronger magnitude.

  16. A new approach to modeling the effective thermal conductivity of ceramics porous media using a generalized self-consistent method

    NASA Astrophysics Data System (ADS)

    Edrisi, Siroos; Bidhendi, Norollah Kasiri; Haghighi, Maryam

    2016-04-01

    Effective thermal conductivity of the porous media was modeled based on a self-consistent method. This model estimates the heat transfer between insulator surface and air cavities accurately. In this method, the pore size and shape, the temperature gradient and other thermodynamic properties of the fluid was taken into consideration. The results are validated by experimental data for fire bricks used in cracking furnaces at the olefin plant of Maroon petrochemical complexes well as data published for polyurethane foam (synthetic polymers) IPTM and IPM. The model predictions present a good agreement against experimental data with thermal conductivity deviating <1 %.

  17. Contribution to the theory of phase inversion. Temperature of hydrophilic-lipophilic balance in self-consistent field approximation

    SciTech Connect

    Kuz'min, V.L.; Rusanov, A.I.

    1988-05-01

    An analysis was made of the simplest statistical-mechanical lattice model for describing phase equilibria in three-component systems in the self-consistent field approximation. The range of parameters was defined for the possible appearance of a point or region of hydrophilic-lipophilic balance (HLB) on the phase diagram. That either a point or a region of HLB may exist was an indication that the phenomena occurs widely. Analysis of such a simple model was established as a necessary step in passing on to more complex models.

  18. ANTHEM: a two-dimensional multicomponent self-consistent hydro-electron transport code for laser-matter interaction studies

    SciTech Connect

    Mason, R.J.

    1982-01-01

    The ANTHEM code for the study of CO/sub 2/-laser-generated transport is outlined. ANTHEM treats the background plasma as coupled Eulerian thermal and ion fluids, and the suprathermal electrons as either a third fluid or a body of evolving collisional PIC particles. The electrons scatter off the ions; the suprathermals drag against the thermal background. Self-consistent E- and B-fields are computed by the Implicit Moment Method. The current status of the code is described. Typical output from ANTHEM is discussed with special application to Augmented-Return-Current CO/sub 2/-laser-driven targets.

  19. Self-consistent description of the core and boundary plasma in the high-field ignition experiment

    NASA Astrophysics Data System (ADS)

    Stankiewicz, R.; Zagórski, R.

    2001-03-01

    A model has been developed which is capable to describe in a self-consistent way plasma dynamics in the center and edge regions of fusion reactor. The core plasma is treated in the frame of 1-D radial transport model whereas a 1-D analytical model along magnetic field lines for plasma and impurity transport outside the last closed magnetic surface (LCMS) is applied. The model is suitable to fast scans of the parameter space of the tokamak type reactor and has been used to investigate operation regimes of the high-field IGNITOR experiment.

  20. Fully Self-Consistent Ion-Drag-Force Calculations for Dust in Collisional Plasmas with an External Electric Field

    SciTech Connect

    Patacchini, Leonardo; Hutchinson, Ian H.

    2008-07-11

    The ion drag force on a spherical dust particle immersed in a flowing plasma with an external electric field is self-consistently calculated using the particle-in-cell code SCEPTIC in the entire range of charge-exchange collisionality. Our results, not based on questionable approximations, extend prior analytic calculations valid only in a few limiting regimes. Particular attention is given to the force direction, shown never to be directed opposite to the flow except in the continuum limit, where other forces are of a much stronger magnitude.