Dynamical self-arrest in symmetric and asymmetric diblock copolymer melts using a replica approach within a local theory.

PubMed

Wu, Sangwook

2009-03-01

We investigate dynamical self-arrest in a diblock copolymer melt using a replica approach within a self-consistent local method based on dynamical mean-field theory (DMFT). The local replica approach effectively predicts (chiN)_{A} for dynamical self-arrest in a block copolymer melt for symmetric and asymmetric cases. We discuss the competition of the cubic and quartic interactions in the Landau free energy for a block copolymer melt in stabilizing a glassy state depending on the chain length. Our local replica theory provides a universal value for the dynamical self-arrest in block copolymer melts with (chiN)_{A} approximately 10.5+64N;{-3/10} for the symmetric case.

The tight binding model study of the role of band filling on the charge gap in graphene-on-substrate in paramagnetic state

NASA Astrophysics Data System (ADS)

Panda, Rudrashish; Sahu, Sivabrata; Rout, G. C.

2017-05-01

We communicate here a tight binding theoretical model study of the band filling effect on the charge gap in graphene-on-substrate. The Hamiltonian consists of nearest neighbor electron hopping and substrate induced gap. Besides this the Coulomb interaction is considered here within mean-field approximation in the paramagnetic limit. The electron occupancies at two sublattices are calculated by Green's function technique and are solved self consistently. Finally the charge gap i.e. Δ ¯=U [ < na > -< nb > ] is calculated and computed numerically. The results are reported.

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%.

Diagrammatic Monte Carlo approach for diagrammatic extensions of dynamical mean-field theory: Convergence analysis of the dual fermion technique

NASA Astrophysics Data System (ADS)

Gukelberger, Jan; Kozik, Evgeny; Hafermann, Hartmut

2017-07-01

The dual fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations, however, neglect higher-order interaction vertices beyond two-particle scattering in the dual effective action and further truncate the diagrammatic expansion in the two-particle scattering vertex to a leading-order or ladder-type approximation. In this work, we compute the dual fermion expansion for the two-dimensional Hubbard model including all diagram topologies with two-particle interactions to high orders by means of a stochastic diagrammatic Monte Carlo algorithm. We benchmark the obtained self-energy against numerically exact diagrammatic determinant Monte Carlo simulations to systematically assess convergence of the dual fermion series and the validity of these approximations. We observe that, from high temperatures down to the vicinity of the DMFT Néel transition, the dual fermion series converges very quickly to the exact solution in the whole range of Hubbard interactions considered (4 ≤U /t ≤12 ), implying that contributions from higher-order vertices are small. As the temperature is lowered further, we observe slower series convergence, convergence to incorrect solutions, and ultimately divergence. This happens in a regime where magnetic correlations become significant. We find, however, that the self-consistent particle-hole ladder approximation yields reasonable and often even highly accurate results in this regime.

Self-consistent electrostatic potential due to trapped plasma in the magnetosphere

NASA Technical Reports Server (NTRS)

Miller, Ronald H.; Khazanov, George V.

1993-01-01

A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients.

PubMed

Yamamoto, Takeshi

2008-12-28

Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum mechanical/molecular mechanical (QM/MM) analog of such a mean-field theory is formulated based on variational and perturbative frameworks. In the variational framework, an appropriate QM/MM free energy functional is defined and is minimized in terms of the trial wavefunction that best approximates the true QM wavefunction in a statistically averaged sense. Analytical free energy gradient is obtained, which takes the form of the gradient of effective QM energy calculated in the averaged MM potential. In the perturbative framework, the above variational procedure is shown to be equivalent to the first-order expansion of the QM energy (in the exact free energy expression) about the self-consistent reference field. This helps understand the relation between the variational procedure and the exact QM/MM free energy as well as existing QM/MM theories. Based on this, several ways are discussed for evaluating non-mean-field effects (i.e., statistical fluctuations of the QM wavefunction) that are neglected in the mean-field calculation. As an illustration, the method is applied to an S(N)2 Menshutkin reaction in water, NH(3)+CH(3)Cl-->NH(3)CH(3) (+)+Cl(-), for which free energy profiles are obtained at the Hartree-Fock, MP2, B3LYP, and BHHLYP levels by integrating the free energy gradient. Non-mean-field effects are evaluated to be <0.5 kcal/mol using a Gaussian fluctuation model for the environment, which suggests that those effects are rather small for the present reaction in water.

Quantitative verification of ab initio self-consistent laser theory.

PubMed

Ge, Li; Tandy, Robert J; Stone, A D; Türeci, Hakan E

2008-10-13

We generalize and test the recent "ab initio" self-consistent (AISC) time-independent semiclassical laser theory. This self-consistent formalism generates all the stationary lasing properties in the multimode regime (frequencies, thresholds, internal and external fields, output power and emission pattern) from simple inputs: the dielectric function of the passive cavity, the atomic transition frequency, and the transverse relaxation time of the lasing transition.We find that the theory gives excellent quantitative agreement with full time-dependent simulations of the Maxwell-Bloch equations after it has been generalized to drop the slowly-varying envelope approximation. The theory is infinite order in the non-linear hole-burning interaction; the widely used third order approximation is shown to fail badly.

Post-Newtonian and numerical calculations of the gravitational self-force for circular orbits in the Schwarzschild geometry

NASA Astrophysics Data System (ADS)

Blanchet, Luc; Detweiler, Steven; Le Tiec, Alexandre; Whiting, Bernard F.

2010-03-01

The problem of a compact binary system whose components move on circular orbits is addressed using two different approximation techniques in general relativity. The post-Newtonian (PN) approximation involves an expansion in powers of v/c≪1, and is most appropriate for small orbital velocities v. The perturbative self-force analysis requires an extreme mass ratio m1/m2≪1 for the components of the binary. A particular coordinate-invariant observable is determined as a function of the orbital frequency of the system using these two different approximations. The post-Newtonian calculation is pushed up to the third post-Newtonian (3PN) order. It involves the metric generated by two point particles and evaluated at the location of one of the particles. We regularize the divergent self-field of the particle by means of dimensional regularization. We show that the poles ∝(d-3)-1 appearing in dimensional regularization at the 3PN order cancel out from the final gauge invariant observable. The 3PN analytical result, through first order in the mass ratio, and the numerical self-force calculation are found to agree well. The consistency of this cross cultural comparison confirms the soundness of both approximations in describing compact binary systems. In particular, it provides an independent test of the very different regularization procedures invoked in the two approximation schemes.

Comparison of junctionless and inversion-mode p-type metal-oxide-semiconductor field-effect transistors in presence of hole-phonon interactions

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

Dib, E., E-mail: elias.dib@for.unipi.it; Carrillo-Nuñez, H.; Cavassilas, N.

Junctionless transistors are being considered as one of the alternatives to conventional metal-oxide field-effect transistors. In this work, it is then presented a simulation study of silicon double-gated p-type junctionless transistors compared with its inversion-mode counterpart. The quantum transport problem is solved within the non-equilibrium Green's function formalism, whereas hole-phonon interactions are tackled by means of the self-consistent Born approximation. Our findings show that junctionless transistors should perform as good as a conventional transistor only for ultra-thin channels, with the disadvantage of requiring higher supply voltages in thicker channel configurations.

Self-consistent Hartree-Fock RPA calculations in 208Pb

NASA Astrophysics Data System (ADS)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

Testing strong-segregation theory against self-consistent-field theory for block copolymer melts

NASA Astrophysics Data System (ADS)

Matsen, M. W.

2001-06-01

We introduce a highly efficient self-consistent-field theory (SCFT) method for examining the cylindrical and spherical block copolymer morphologies using a standard unit cell approximation (UCA). The method is used to calculate the classical diblock copolymer phase boundaries deep into the strong-segregation regime, where they can be compared with recent improvements to strong-segregation theory (SST). The comparison suggests a significant discrepancy between the two theories indicating that our understanding of strongly stretched polymer brushes is still incomplete.

Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel

2013-06-01

The interface electronic structure of correlated LaTiO3/SrTiO3 superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory with dynamical mean-field theory. Utilizing a pseudopotential technique together with a continuous-time quantum Monte Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to a Ti(3dxy) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO3 limit as well as the Mott-insulating bulk LaTiO3 limit are studied via realistic single-layer embeddings.

Neutrality and evolvability of designed protein sequences

NASA Astrophysics Data System (ADS)

Bhattacherjee, Arnab; Biswas, Parbati

2010-07-01

The effect of foldability on protein’s evolvability is analyzed by a two-prong approach consisting of a self-consistent mean-field theory and Monte Carlo simulations. Theory and simulation models representing protein sequences with binary patterning of amino acid residues compatible with a particular foldability criteria are used. This generalized foldability criterion is derived using the high temperature cumulant expansion approximating the free energy of folding. The effect of cumulative point mutations on these designed proteins is studied under neutral condition. The robustness, protein’s ability to tolerate random point mutations is determined with a selective pressure of stability (ΔΔG) for the theory designed sequences, which are found to be more robust than that of Monte Carlo and mean-field-biased Monte Carlo generated sequences. The results show that this foldability criterion selects viable protein sequences more effectively compared to the Monte Carlo method, which has a marked effect on how the selective pressure shapes the evolutionary sequence space. These observations may impact de novo sequence design and its applications in protein engineering.

Low-density homogeneous symmetric nuclear matter: Disclosing dinucleons in coexisting phases

NASA Astrophysics Data System (ADS)

Arellano, Hugo F.; Delaroche, Jean-Paul

2015-01-01

The effect of in-medium dinucleon bound states on self-consistent single-particle fields in Brueckner, Bethe and Goldstone theory is investigated in symmetric nuclear matter at zero temperature. To this end, dinucleon bound state occurences in the 1 S 0 and 3 SD 1 channels are explicitly accounted for --within the continuous choice for the auxiliary fields-- while imposing self-consistency in Brueckner-Hartree-Fock approximation calculations. Searches are carried out at Fermi momenta in the range fm-1, using the Argonne bare nucleon-nucleon potential without resorting to the effective-mass approximation. As a result, two distinct solutions meeting the self-consistency requirement are found with overlapping domains in the interval 0.130 fm-1 0.285 fm-1, corresponding to mass densities between and g cm-3. Effective masses as high as three times the nucleon mass are found in the coexistence domain. The emergence of superfluidity in relationship with BCS pairing gap solutions is discussed.

Non-Gaussianity from self-ordering scalar fields

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

Figueroa, Daniel G.; Instituto de Fisica Teorica UAM/CSIC, Universidad Autonoma de Madrid, 28049 Madrid; Caldwell, Robert R.

The Universe may harbor relics of the post-inflationary epoch in the form of a network of self-ordered scalar fields. Such fossils, while consistent with current cosmological data at trace levels, may leave too weak an imprint on the cosmic microwave background and the large-scale distribution of matter to allow for direct detection. The non-Gaussian statistics of the density perturbations induced by these fields, however, permit a direct means to probe for these relics. Here we calculate the bispectrum that arises in models of self-ordered scalar fields. We find a compact analytic expression for the bispectrum, evaluate it numerically, and providemore » a simple approximation that may be useful for data analysis. The bispectrum is largest for triangles that are aligned (have edges k{sub 1{approx_equal}}2k{sub 2{approx_equal}}2k{sub 3}) as opposed to the local-model bispectrum, which peaks for squeezed triangles (k{sub 1{approx_equal}}k{sub 2}>>k{sub 3}), and the equilateral bispectrum, which peaks at k{sub 1{approx_equal}}k{sub 2{approx_equal}}k{sub 3}. We estimate that this non-Gaussianity should be detectable by the Planck satellite if the contribution from self-ordering scalar fields to primordial perturbations is near the current upper limit.« less

Self-consistent field calculations of conductance through conjugated molecules at finite bias

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

2001-03-01

Conductance through conjugated molecules have previously been calculated for a large number of systems using the Landauer formula but only a few calculations have included charging effects. In this study we present calculations in the mean field approximation of the conductance of metal-molecule-metal systems using two different kinds of molecules for a large number of configurations and applied biases. The molecules are described in the Pariser-Parr Pople model. Current-voltage (I-V) characteristics and charge distribution of the molecule connected by one dimensional leads to reservoirs is solved within the Hartree-Fock approximation. Charging of the molecule occurs when the chemical potential of the reservoirs approach the resonant tunneling levels. The ensuing potential difference, due to the charging, shifts the tunneling peaks which affects the I-V curves considerably. Asymmetrical interaction with the metal leads, e.g. molecule on a metal surface contacted with an STM-tip, also give asymmetrical I-V curves where the potential of the molecule is shown to more closely follow the potential of the surface. Negative differential conductance is discussed in systems consisting of two weakly coupled molecules.

Electrostatic correlations in inhomogeneous charged fluids beyond loop expansion

NASA Astrophysics Data System (ADS)

Buyukdagli, Sahin; Achim, C. V.; Ala-Nissila, T.

2012-09-01

Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent theory [R. R. Netz and H. Orland, Eur. Phys. J. E 11, 301 (2003)], 10.1140/epje/i2002-10159-0. To this aim, we introduce two computational approaches that allow to solve the self-consistent equations beyond the loop expansion. The first method is based on a perturbative Green's function technique, and the second one is an extension of a previously introduced semiclassical approximation for single dielectric interfaces to the case of slit nanopores. Both approaches can handle the case of dielectrically discontinuous boundaries where the one-loop theory is known to fail. By comparing the theoretical results obtained from these schemes with the results of the Monte Carlo simulations that we ran for ions at neutral single dielectric interfaces, we first show that the weak coupling Debye-Huckel theory remains quantitatively accurate up to the bulk ion density ρb ≃ 0.01 M, whereas the self-consistent theory exhibits a good quantitative accuracy up to ρb ≃ 0.2 M, thus improving the accuracy of the Debye-Huckel theory by one order of magnitude in ionic strength. Furthermore, we compare the predictions of the self-consistent theory with previous Monte Carlo simulation data for charged dielectric interfaces and show that the proposed approaches can also accurately handle the correlation effects induced by the surface charge in a parameter regime where the mean-field result significantly deviates from the Monte Carlo data. Then, we derive from the perturbative self-consistent scheme the one-loop theory of asymmetrically partitioned salt systems around a dielectrically homogeneous charged surface. It is shown that correlation effects originate in these systems from a competition between the salt screening loss at the interface driving the ions to the bulk region, and the interfacial counterion screening excess attracting them towards the surface. This competition can be quantified in terms of the characteristic surface charge σ _s^*=√{2ρ _b/(π ℓ _B)}, where ℓB = 7 Å is the Bjerrum length. In the case of weak surface charges σ _s≪ σ _s^* where counterions form a diffuse layer, the interfacial salt screening loss is the dominant effect. As a result, correlation effects decrease the mean-field density of both coions and counterions. With an increase of the surface charge towards σ _s^*, the surface-attractive counterion screening excess starts to dominate, and correlation effects amplify in this regime the mean-field density of both type of ions. However, in the regime σ _s>σ _s^*, the same counterion screening excess also results in a significant decrease of the electrostatic mean-field potential. This reduces in turn the mean-field counterion density far from the charged surface. We also show that for σ _s≫ σ _s^*, electrostatic correlations result in a charge inversion effect. However, the electrostatic coupling regime where this phenomenon takes place should be verified with Monte Carlo simulations since this parameter regime is located beyond the validity range of the one-loop theory.

Electrostatic correlations in inhomogeneous charged fluids beyond loop expansion.

PubMed

Buyukdagli, Sahin; Achim, C V; Ala-Nissila, T

2012-09-14

Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent theory [R. R. Netz and H. Orland, Eur. Phys. J. E 11, 301 (2003)]. To this aim, we introduce two computational approaches that allow to solve the self-consistent equations beyond the loop expansion. The first method is based on a perturbative Green's function technique, and the second one is an extension of a previously introduced semiclassical approximation for single dielectric interfaces to the case of slit nanopores. Both approaches can handle the case of dielectrically discontinuous boundaries where the one-loop theory is known to fail. By comparing the theoretical results obtained from these schemes with the results of the Monte Carlo simulations that we ran for ions at neutral single dielectric interfaces, we first show that the weak coupling Debye-Huckel theory remains quantitatively accurate up to the bulk ion density ρ(b) ≃ 0.01 M, whereas the self-consistent theory exhibits a good quantitative accuracy up to ρ(b) ≃ 0.2 M, thus improving the accuracy of the Debye-Huckel theory by one order of magnitude in ionic strength. Furthermore, we compare the predictions of the self-consistent theory with previous Monte Carlo simulation data for charged dielectric interfaces and show that the proposed approaches can also accurately handle the correlation effects induced by the surface charge in a parameter regime where the mean-field result significantly deviates from the Monte Carlo data. Then, we derive from the perturbative self-consistent scheme the one-loop theory of asymmetrically partitioned salt systems around a dielectrically homogeneous charged surface. It is shown that correlation effects originate in these systems from a competition between the salt screening loss at the interface driving the ions to the bulk region, and the interfacial counterion screening excess attracting them towards the surface. This competition can be quantified in terms of the characteristic surface charge σ(s)*=√(2ρ(b)/(πl(B)), where l(B) = 7 Å is the Bjerrum length. In the case of weak surface charges σ(s)≪σ(s)* where counterions form a diffuse layer, the interfacial salt screening loss is the dominant effect. As a result, correlation effects decrease the mean-field density of both coions and counterions. With an increase of the surface charge towards σ(s)*, the surface-attractive counterion screening excess starts to dominate, and correlation effects amplify in this regime the mean-field density of both type of ions. However, in the regime σ(s)>σ(s)*, the same counterion screening excess also results in a significant decrease of the electrostatic mean-field potential. This reduces in turn the mean-field counterion density far from the charged surface. We also show that for σ(s)≫σ(s)*, electrostatic correlations result in a charge inversion effect. However, the electrostatic coupling regime where this phenomenon takes place should be verified with Monte Carlo simulations since this parameter regime is located beyond the validity range of the one-loop theory.

Self-Consistent Chaotic Transport in a High-Dimensional Mean-Field Hamiltonian Map Model

DOE PAGES

Martínez-del-Río, D.; del-Castillo-Negrete, D.; Olvera, A.; ...

2015-10-30

We studied the self-consistent chaotic transport in a Hamiltonian mean-field model. This model provides a simplified description of transport in marginally stable systems including vorticity mixing in strong shear flows and electron dynamics in plasmas. Self-consistency is incorporated through a mean-field that couples all the degrees-of-freedom. The model is formulated as a large set of N coupled standard-like area-preserving twist maps in which the amplitude and phase of the perturbation, rather than being constant like in the standard map, are dynamical variables. Of particular interest is the study of the impact of periodic orbits on the chaotic transport and coherentmore » structures. Furthermore, numerical simulations show that self-consistency leads to the formation of a coherent macro-particle trapped around the elliptic fixed point of the system that appears together with an asymptotic periodic behavior of the mean field. To model this asymptotic state, we introduced a non-autonomous map that allows a detailed study of the onset of global transport. A turnstile-type transport mechanism that allows transport across instantaneous KAM invariant circles in non-autonomous systems is discussed. As a first step to understand transport, we study a special type of orbits referred to as sequential periodic orbits. Using symmetry properties we show that, through replication, high-dimensional sequential periodic orbits can be generated starting from low-dimensional periodic orbits. We show that sequential periodic orbits in the self-consistent map can be continued from trivial (uncoupled) periodic orbits of standard-like maps using numerical and asymptotic methods. Normal forms are used to describe these orbits and to find the values of the map parameters that guarantee their existence. Numerical simulations are used to verify the prediction from the asymptotic methods.« less

Self-Consistent Chaotic Transport in a High-Dimensional Mean-Field Hamiltonian Map Model

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

Martínez-del-Río, D.; del-Castillo-Negrete, D.; Olvera, A.

We studied the self-consistent chaotic transport in a Hamiltonian mean-field model. This model provides a simplified description of transport in marginally stable systems including vorticity mixing in strong shear flows and electron dynamics in plasmas. Self-consistency is incorporated through a mean-field that couples all the degrees-of-freedom. The model is formulated as a large set of N coupled standard-like area-preserving twist maps in which the amplitude and phase of the perturbation, rather than being constant like in the standard map, are dynamical variables. Of particular interest is the study of the impact of periodic orbits on the chaotic transport and coherentmore » structures. Furthermore, numerical simulations show that self-consistency leads to the formation of a coherent macro-particle trapped around the elliptic fixed point of the system that appears together with an asymptotic periodic behavior of the mean field. To model this asymptotic state, we introduced a non-autonomous map that allows a detailed study of the onset of global transport. A turnstile-type transport mechanism that allows transport across instantaneous KAM invariant circles in non-autonomous systems is discussed. As a first step to understand transport, we study a special type of orbits referred to as sequential periodic orbits. Using symmetry properties we show that, through replication, high-dimensional sequential periodic orbits can be generated starting from low-dimensional periodic orbits. We show that sequential periodic orbits in the self-consistent map can be continued from trivial (uncoupled) periodic orbits of standard-like maps using numerical and asymptotic methods. Normal forms are used to describe these orbits and to find the values of the map parameters that guarantee their existence. Numerical simulations are used to verify the prediction from the asymptotic methods.« less

Phase transition studies of BiMnO3: Mean field theory approximations

NASA Astrophysics Data System (ADS)

Priya K. B, Lakshmi; Natesan, Baskaran

2015-06-01

We studied the phase transition and magneto-electric coupling effect of BiMnO3 by employing mean field theory approximations. To capture the ferromagnetic and ferroelectric transitions of BiMnO3, we construct an extended Ising model in a 2D square lattice, wherein, the magnetic (electric) interactions are described in terms of the direct interactions between the localized magnetic (electric dipole) moments of Mn ions with their nearest neighbors. To evaluate our model, we obtain magnetization, magnetic susceptibility and electric polarization using mean field approximation calculations. Our results reproduce both the ferromagnetic and the ferroelectric transitions, matching very well with the experimental reports. Furthermore, consistent with experimental observations, our mean field results suggest that there is indeed a coupling between the magnetic and electric ordering in BiMnO3.

Fierz Convergence Criterion: A Controlled Approach to Strongly Interacting Systems with Small Embedded Clusters.

PubMed

Ayral, Thomas; Vučičević, Jaksa; Parcollet, Olivier

2017-10-20

We present an embedded-cluster method, based on the triply irreducible local expansion formalism. It turns the Fierz ambiguity, inherent to approaches based on a bosonic decoupling of local fermionic interactions, into a convergence criterion. It is based on the approximation of the three-leg vertex by a coarse-grained vertex computed from a self-consistently determined cluster impurity model. The computed self-energies are, by construction, continuous functions of momentum. We show that, in three interaction and doping regimes of the two-dimensional Hubbard model, self-energies obtained with clusters of size four only are very close to numerically exact benchmark results. We show that the Fierz parameter, which parametrizes the freedom in the Hubbard-Stratonovich decoupling, can be used as a quality control parameter. By contrast, the GW+extended dynamical mean field theory approximation with four cluster sites is shown to yield good results only in the weak-coupling regime and for a particular decoupling. Finally, we show that the vertex has spatially nonlocal components only at low Matsubara frequencies.

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

DOE PAGES

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

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.

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

PubMed

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

2016-04-07

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.

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.

Spatial correlations in driven-dissipative photonic lattices

NASA Astrophysics Data System (ADS)

Biondi, Matteo; Lienhard, Saskia; Blatter, Gianni; Türeci, Hakan E.; Schmidt, Sebastian

2017-12-01

We study the nonequilibrium steady-state of interacting photons in cavity arrays as described by the driven-dissipative Bose–Hubbard and spin-1/2 XY model. For this purpose, we develop a self-consistent expansion in the inverse coordination number of the array (∼ 1/z) to solve the Lindblad master equation of these systems beyond the mean-field approximation. Our formalism is compared and benchmarked with exact numerical methods for small systems based on an exact diagonalization of the Liouvillian and a recently developed corner-space renormalization technique. We then apply this method to obtain insights beyond mean-field in two particular settings: (i) we show that the gas–liquid transition in the driven-dissipative Bose–Hubbard model is characterized by large density fluctuations and bunched photon statistics. (ii) We study the antibunching–bunching transition of the nearest-neighbor correlator in the driven-dissipative spin-1/2 XY model and provide a simple explanation of this phenomenon.

Mott-Hubbard transition and Anderson localization: A generalized dynamical mean-field theory approach

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

Kuchinskii, E. Z.; Nekrasov, I. A.; Sadovskii, M. V.

The DOS, the dynamic (optical) conductivity, and the phase diagram of a strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT + {sigma} approximation). Strong correlations are taken into account by the DMFT, and disorder is taken into account via an appropriate generalization of the self-consistent theory of localization. The DMFT effective single-impurity problem is solved by a numerical renormalization group (NRG); we consider the three-dimensional system with a semielliptic DOS. The correlated metal, Mott insulator, and correlated Anderson insulator phases are identified via the evolution of the DOS and dynamicmore » conductivity, demonstrating both the Mott-Hubbard and Anderson metal-insulator transition and allowing the construction of the complete zero-temperature phase diagram of the Anderson-Hubbard model. Rather unusual is the possibility of a disorder-induced Mott insulator-to-metal transition.« less

Superconductivity in 2D and nearly 2D: A Conserving Description

NASA Astrophysics Data System (ADS)

Deisz, John; Hess, Daryl; Serene, Joe

1998-03-01

In a previous work,(J.J. Deisz, D.W. Hess, and J.W. Serene, Phys. Rev. Lett., to appear.) we used a 2D Hubbard model with an attractive interaction to explicitly show that a superconducting state in the fluctuation exchange approximation (FEA) could be detected from self-consistent calculations of the internal energy and free energy as a function of a threaded flux. The FEA is a conserving approximation beyond mean field theory that includes the exchange of Cooper pair, density, and spin fluctuations. Here, we present extensions of our previous calculations and show a phase diagram as a function of interaction strength and density. We discuss the nature of the FEA phase transition in 2D and focus on how it changes with increasing coupling between planes.

Phase transition studies of BiMnO{sub 3}: Mean field theory approximations

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

Lakshmi Priya, K. B.; Natesan, Baskaran, E-mail: nbaski@nitt.edu

We studied the phase transition and magneto-electric coupling effect of BiMnO{sub 3} by employing mean field theory approximations. To capture the ferromagnetic and ferroelectric transitions of BiMnO{sub 3}, we construct an extended Ising model in a 2D square lattice, wherein, the magnetic (electric) interactions are described in terms of the direct interactions between the localized magnetic (electric dipole) moments of Mn ions with their nearest neighbors. To evaluate our model, we obtain magnetization, magnetic susceptibility and electric polarization using mean field approximation calculations. Our results reproduce both the ferromagnetic and the ferroelectric transitions, matching very well with the experimental reports.more » Furthermore, consistent with experimental observations, our mean field results suggest that there is indeed a coupling between the magnetic and electric ordering in BiMnO{sub 3}.« less

Self-consistent-field perturbation theory for the Schröautdinger equation

NASA Astrophysics Data System (ADS)

Goodson, David Z.

1997-06-01

A method is developed for using large-order perturbation theory to solve the systems of coupled differential equations that result from the variational solution of the Schröautdinger equation with wave functions of product form. This is a noniterative, computationally efficient way to solve self-consistent-field (SCF) equations. Possible applications include electronic structure calculations using products of functions of collective coordinates that include electron correlation, vibrational SCF calculations for coupled anharmonic oscillators with selective coupling of normal modes, and ab initio calculations of molecular vibration spectra without the Born-Oppenheimer approximation.

Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Bhat, Sheeraz Ahmad; Ahmad, Shabbir

2018-01-01

Vibrational spectra of 2-aminopyridine (2AP) have been analyzed using the vibrational self-consistence field theory (VSCF), correlated corrected vibrational self-consistence field theory (CC-VSCF) and vibrational perturbation theory (VPT2) at B3LYP/6-311G(d,p) framework. The mode-mode couplings affect the vibrational frequencies and intensities. The coupling integrals between pairs of normal modes have been obtained on the basis of quartic force field (2MR-QFF) approximation. The overtone and combination bands are also assigned in the FTIR spectrum with the help of anharmonic calculation at VPT2 method. A statistical analysis of deviations shows that estimated anharmonic frequencies are closer to the experiment over harmonic approximation. Furthermore, the anharmonic correction has also been carried out for the dimeric structure of 2AP. The fundamental vibration bands have been assigned on the basis of potential energy distribution (PED) and visual look over the animated modes. Other important molecular properties such as frontier molecular orbitals and molecular electrostatics potential mapping have also been analyzed.

Analytic approximation for random muffin-tin alloys

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

Mills, R.; Gray, L.J.; Kaplan, T.

1983-03-15

The methods introduced in a previous paper under the name of ''traveling-cluster approximation'' (TCA) are applied, in a multiple-scattering approach, to the case of a random muffin-tin substitutional alloy. This permits the iterative part of a self-consistent calculation to be carried out entirely in terms of on-the-energy-shell scattering amplitudes. Off-shell components of the mean resolvent, needed for the calculation of spectral functions, are obtained by standard methods involving single-site scattering wave functions. The single-site TCA is just the usual coherent-potential approximation, expressed in a form particularly suited for iteration. A fixed-point theorem is proved for the general t-matrix TCA, ensuringmore » convergence upon iteration to a unique self-consistent solution with the physically essential Herglotz properties.« less

Methodological study of computational approaches to address the problem of strong correlations

NASA Astrophysics Data System (ADS)

Lee, Juho

The main focus of this thesis is the detailed investigation of computational methods to tackle strongly correlated materials in which a rich variety of exotic phenomena are found. A many-body problem with sizable electronic correlations can no longer be explained by independent-particle approximations such as density functional theory (DFT) or tight-binding approaches. The influence of an electron to the others is too strong for each electron to be treated as an independent quasiparticle and consequently those standard band-structure methods fail even at a qualitative level. One of the most powerful approaches for strong correlations is the dynamical mean-field theory (DMFT), which has enlightened the understanding of the Mott transition based on the Hubbard model. For realistic applications, the dynamical mean-field theory is combined with various independent-particles approaches. The most widely used one is the DMFT combined with the DFT in the local density approximation (LDA), so-called LDA+DMFT. In this approach, the electrons in the weakly correlated orbitals are calculated by LDA while others in the strongly correlated orbitals are treated by DMFT. Recently, the method combining DMFT with Hedin's GW approximation was also developed, in which the momentum-dependent self-energy is also added. In this thesis, we discuss the application of those methodologies based on DMFT. First, we apply the dynamical mean-field theory to solve the 3-dimensional Hubbard model in Chap. 3. In this application, we model the interface between the thermodynamically coexisting metal and Mott insulator. We show how to model the required slab geometry and extract the electronic spectra. We construct an effective Landau free energy and compute the variation of its parameters across the phase diagram. Finally, using a linear mixture of the density and double-occupancy, we identify a natural Ising order parameter which unifies the treatment of the bandwidth and filling controlled Mott transitions. Secondly, we study the double-counting problem, a subtle issue that arises in LDA+DMFT. We propose a highly precise double-counting functional, in which the intersection of LDA and DMFT is calculated exactly, and implement a parameter-free version of the LDA+DMFT that is tested on one of the simplest strongly correlated systems, the H2 molecule. We show that the exact double-counting treatment along with a good DMFT projector leads to very accurate and total energy and excitation spectrum of H2 molecule. Finally, we implement various versions of GW+DMFT, in its fully self-consistent way, one shot GW approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H2 molecule as compared to more established methods such as LDA+DMFT. We found that most flavors of GW+DMFT break down in strongly correlated regime due to causality violation. Among GW+DMFT methods, only the self-consistent quasiparticle GW+DMFT with static double-counting, and a new method with causal double-counting, correctly recover the atomic limit at large H-atom separation. While some flavors of GW+DMFT improve the single-electron spectra of LDA+DMFT, the total energy is best predicted by LDA+DMFT, for which the exact double-counting is known, and is static.

Two-proton capture on the 68Se nucleus with a new self-consistent cluster model

NASA Astrophysics Data System (ADS)

Hove, D.; Garrido, E.; Jensen, A. S.; Sarriguren, P.; Fynbo, H. O. U.; Fedorov, D. V.; Zinner, N. T.

2018-07-01

We investigate the two-proton capture reaction of the prominent rapid proton capture waiting point nucleus, 68Se, that produces the borromean nucleus 70Kr (68Se + p + p). We apply a recently formulated general model where the core nucleus, 68Se, is treated in the mean-field approximation and the three-body problem of the two valence protons and the core is solved exactly. We compare using two popular Skyrme interactions, SLy4 and SkM*. We calculate E2 electromagnetic two-proton dissociation and capture cross sections, and derive the temperature dependent capture rates. We vary the unknown 2+ resonance energy without changing any of the structures computed self-consistently for both core and valence particles. We find rates increasing quickly with temperature below 2-4 GK after which we find rates varying by about a factor of two independent of 2+ resonance energy. The capture mechanism is sequential through the f5/2 proton-core resonance, but the continuum background contributes significantly.

Vacuum birefringence in strong magnetic fields: (II) Complex refractive index from the lowest Landau level

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

Hattori, Koichi, E-mail: khattori@yonsei.ac.kr; Itakura, Kazunori, E-mail: kazunori.itakura@kek.jp; Department of Particle and Nuclear Studies, Graduate University for Advanced Studies

2013-07-15

We compute the refractive indices of a photon propagating in strong magnetic fields on the basis of the analytic representation of the vacuum polarization tensor obtained in our previous paper. When the external magnetic field is strong enough for the fermion one-loop diagram of the polarization tensor to be approximated by the lowest Landau level, the propagating mode in parallel to the magnetic field is subject to modification: The refractive index deviates from unity and can be very large, and when the photon energy is large enough, the refractive index acquires an imaginary part indicating decay of a photon intomore » a fermion–antifermion pair. We study dependences of the refractive index on the propagating angle and the magnetic-field strength. It is also emphasized that a self-consistent treatment of the equation which defines the refractive index is indispensable for accurate description of the refractive index. This self-consistent treatment physically corresponds to consistently including the effects of back reactions of the distorted Dirac sea in response to the incident photon. -- Highlights: •Vacuum birefringence and photon decay are described by the complex refractive index. •Resummed photon vacuum polarization tensor in the lowest Landau level is used. •Back reactions from the distorted Dirac sea are self-consistently taken into account. •Self-consistent treatment drastically changes structure in photon energy dependence. •Dependences on photon propagation angle and magnetic-field strength are presented.« less

Class of cooperative stochastic models: Exact and approximate solutions, simulations, and experiments using ionic self-assembly of nanoparticles.

PubMed

Mazilu, I; Mazilu, D A; Melkerson, R E; Hall-Mejia, E; Beck, G J; Nshimyumukiza, S; da Fonseca, Carlos M

2016-03-01

We present exact and approximate results for a class of cooperative sequential adsorption models using matrix theory, mean-field theory, and computer simulations. We validate our models with two customized experiments using ionically self-assembled nanoparticles on glass slides. We also address the limitations of our models and their range of applicability. The exact results obtained using matrix theory can be applied to a variety of two-state systems with cooperative effects.

On effective temperature in network models of collective behavior

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

Porfiri, Maurizio, E-mail: mporfiri@nyu.edu; Ariel, Gil, E-mail: arielg@math.biu.ac.il

Collective behavior of self-propelled units is studied analytically within the Vectorial Network Model (VNM), a mean-field approximation of the well-known Vicsek model. We propose a dynamical systems framework to study the stochastic dynamics of the VNM in the presence of general additive noise. We establish that a single parameter, which is a linear function of the circular mean of the noise, controls the macroscopic phase of the system—ordered or disordered. By establishing a fluctuation–dissipation relation, we posit that this parameter can be regarded as an effective temperature of collective behavior. The exact critical temperature is obtained analytically for systems withmore » small connectivity, equivalent to low-density ensembles of self-propelled units. Numerical simulations are conducted to demonstrate the applicability of this new notion of effective temperature to the Vicsek model. The identification of an effective temperature of collective behavior is an important step toward understanding order–disorder phase transitions, informing consistent coarse-graining techniques and explaining the physics underlying the emergence of collective phenomena.« less

The Brownian mean field model

NASA Astrophysics Data System (ADS)

Chavanis, Pierre-Henri

2014-05-01

We discuss the dynamics and thermodynamics of the Brownian mean field (BMF) model which is a system of N Brownian particles moving on a circle and interacting via a cosine potential. It can be viewed as the canonical version of the Hamiltonian mean field (HMF) model. The BMF model displays a second order phase transition from a homogeneous phase to an inhomogeneous phase below a critical temperature T c = 1 / 2. We first complete the description of this model in the mean field approximation valid for N → +∞. In the strong friction limit, the evolution of the density towards the mean field Boltzmann distribution is governed by the mean field Smoluchowski equation. For T < T c , this equation describes a process of self-organization from a non-magnetized (homogeneous) phase to a magnetized (inhomogeneous) phase. We obtain an analytical expression for the temporal evolution of the magnetization close to T c . Then, we take fluctuations (finite N effects) into account. The evolution of the density is governed by the stochastic Smoluchowski equation. From this equation, we derive a stochastic equation for the magnetization and study its properties both in the homogenous and inhomogeneous phase. We show that the fluctuations diverge at the critical point so that the mean field approximation ceases to be valid. Actually, the limits N → +∞ and T → T c do not commute. The validity of the mean field approximation requires N( T - T c ) → +∞ so that N must be larger and larger as T approaches T c . We show that the direction of the magnetization changes rapidly close to T c while its amplitude takes a long time to relax. We also indicate that, for systems with long-range interactions, the lifetime of metastable states scales as e N except close to a critical point. The BMF model shares many analogies with other systems of Brownian particles with long-range interactions such as self-gravitating Brownian particles, the Keller-Segel model describing the chemotaxis of bacterial populations, the Kuramoto model describing the collective synchronization of coupled oscillators, the Desai-Zwanzig model, and the models describing the collective motion of social organisms such as bird flocks or fish schools.

Effect of chromium doping on the correlated electronic structure of V2O3

NASA Astrophysics Data System (ADS)

Grieger, Daniel; Lechermann, Frank

2014-09-01

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. An explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Introducing chromium's additional electron to the system is shown to modify the overall many-body electronic structure substantially. Chromium doping increases electronic correlations which in addition induce charge transfers between Cr and the remaining V ions. Thereby the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

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 the Random Phase Approximation (RPA). This work provides a tool where one starts from an assumed form of nuclear effective interaction (the Skyrme forces) and builds the self-consistent Hartree-Fock mean field of a given nucleus, and then the RPA multipole excitations of that nucleus. Solution method: The Hartree-Fock (HF) equations are solved in a radial mesh, using a Numerov algorithm. The solutions are iterated until self-consistency is achieved (in practice, when the energy eigenvalues are stable within a desired accuracy). In the obtained mean field, unoccupied states necessary for the RPA calculations are found. For all single-particle states, box boundary conditions are assumed. To solve the RPA problem for a given value of total angular momentum and parity Jπ a coupled basis is constructed and the RPA matrix is diagonalized (protons and neutrons are treated explicitly, and no approximation related to the use of isospin formalism is introduced). The transition amplitudes and transition strengths associated to given external operators are calculated. The HF densities and RPA transition densities are also evaluated. Restrictions: The main restrictions are related to the assumed spherical symmetry and absence of pairing correlations. Running time: The typical running time depends strongly on the nucleus, on the multipolarity, on the choice of the model space and of course on the computer. It can vary from a few minutes to several hours.

Hydrodynamic theory of diffusion in two-temperature multicomponent plasmas

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

Ramshaw, J.D.; Chang, C.H.

Detailed numerical simulations of multicomponent plasmas require tractable expressions for species diffusion fluxes, which must be consistent with the given plasma current density J{sub q} to preserve local charge neutrality. The common situation in which J{sub q} = 0 is referred to as ambipolar diffusion. The use of formal kinetic theory in this context leads to results of formidable complexity. We derive simple tractable approximations for the diffusion fluxes in two-temperature multicomponent plasmas by means of a generalization of the hydrodynamical approach used by Maxwell, Stefan, Furry, and Williams. The resulting diffusion fluxes obey generalized Stefan-Maxwell equations that contain drivingmore » forces corresponding to ordinary, forced, pressure, and thermal diffusion. The ordinary diffusion fluxes are driven by gradients in pressure fractions rather than mole fractions. Simplifications due to the small electron mass are systematically exploited and lead to a general expression for the ambipolar electric field in the limit of infinite electrical conductivity. We present a self-consistent effective binary diffusion approximation for the diffusion fluxes. This approximation is well suited to numerical implementation and is currently in use in our LAVA computer code for simulating multicomponent thermal plasmas. Applications to date include a successful simulation of demixing effects in an argon-helium plasma jet, for which selected computational results are presented. Generalizations of the diffusion theory to finite electrical conductivity and nonzero magnetic field are currently in progress.« less

The closure approximation in the hierarchy equations.

NASA Technical Reports Server (NTRS)

Adomian, G.

1971-01-01

The expectation of the solution process in a stochastic operator equation can be obtained from averaged equations only under very special circumstances. Conditions for validity are given and the significance and validity of the approximation in widely used hierarchy methods and the ?self-consistent field' approximation in nonequilibrium statistical mechanics are clarified. The error at any level of the hierarchy can be given and can be avoided by the use of the iterative method.

Joint inversion of hydraulic head and self-potential data associated with harmonic pumping tests

NASA Astrophysics Data System (ADS)

Soueid Ahmed, A.; Jardani, A.; Revil, A.; Dupont, J. P.

2016-09-01

Harmonic pumping tests consist in stimulating an aquifer by the means of hydraulic stimulations at some discrete frequencies. The inverse problem consisting in retrieving the hydraulic properties is inherently ill posed and is usually underdetermined when considering the number of well head data available in field conditions. To better constrain this inverse problem, we add self-potential data recorded at the ground surface to the head data. The self-potential method is a passive geophysical method. Its signals are generated by the groundwater flow through an electrokinetic coupling. We showed using a 3-D saturated unconfined synthetic aquifer that the self-potential method significantly improves the results of the harmonic hydraulic tomography. The hydroelectric forward problem is obtained by solving first the Richards equation, describing the groundwater flow, and then using the result in an electrical Poisson equation describing the self-potential problem. The joint inversion problem is solved using a reduction model based on the principal component geostatistical approach. In this method, the large prior covariance matrix is truncated and replaced by its low-rank approximation, allowing thus for notable computational time and storage savings. Three test cases are studied, to assess the validity of our approach. In the first test, we show that when the number of harmonic stimulations is low, combining the harmonic hydraulic and self-potential data does not improve the inversion results. In the second test where enough harmonic stimulations are performed, a significant improvement of the hydraulic parameters is observed. In the last synthetic test, we show that the electrical conductivity field required to invert the self-potential data can be determined with enough accuracy using an electrical resistivity tomography survey using the same electrodes configuration as used for the self-potential investigation.

Crystal-field splittings in rare-earth-based hard magnets: An ab initio approach

NASA Astrophysics Data System (ADS)

Delange, Pascal; Biermann, Silke; Miyake, Takashi; Pourovskii, Leonid

2017-10-01

We apply the first-principles density functional theory + dynamical mean-field theory framework to evaluate the crystal-field splitting on rare-earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for local correlations on the rare-earth 4 f shell and self-consistency in the charge density is implemented. We reduce the density functional theory self-interaction contribution to the crystal-field splitting by properly averaging the 4 f charge density before recalculating the one-electron Kohn-Sham potential. Our approach is shown to reproduce the experimental crystal-field splitting in the prototypical rare-earth hard magnet SmCo5. Applying it to R Fe12 and R Fe12X hard magnets (R =Nd , Sm and X =N , Li), we obtain in particular a large positive value of the crystal-field parameter A20〈r2〉 in NdFe12N resulting in a strong out-of-plane anisotropy observed experimentally. The sign of A20〈r2〉 is predicted to be reversed by substituting N with Li, leading to a strong out-of-plane anisotropy in SmFe12Li . We discuss the origin of this strong impact of N and Li interstitials on the crystal-field splitting on rare-earth sites.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Evolutionary Self-Questioning Games with Local Contribution

NASA Astrophysics Data System (ADS)

Liu, Yong-Kui; Li, Zhi; Chen, Xiao-Jie; Wang, Long

2009-08-01

We investigate the evolutionary Prisoner's Dilemma and the Snowdrift Game on small-world networks in a realistic social context where individuals consider their local contributions to their group and update their strategies by self-questioning. An individual with introspection can determine whether its current strategy is superior by playing a virtual round of the game and its local contribution is defined as the sum of all the payoffs its neighbors collect against it. In our model, the performance of an individual is determined by both its payoff and local contribution through a linear combination. We demonstrate that the present mechanism can produce very robust cooperative behavior in both games. Furthermore, we provide theoretical analysis based on mean-field approximation, and find that the analytical predictions are qualitatively consistent with the simulation results.

Critical phenomena in active matter

NASA Astrophysics Data System (ADS)

Paoluzzi, M.; Maggi, C.; Marini Bettolo Marconi, U.; Gnan, N.

2016-11-01

We investigate the effect of self-propulsion on a mean-field order-disorder transition. Starting from a φ4 scalar field theory subject to an exponentially correlated noise, we exploit the unified colored-noise approximation to map the nonequilibrium active dynamics onto an effective equilibrium one. This allows us to follow the evolution of the second-order critical point as a function of the noise parameters: the correlation time τ and the noise strength D . Our results suggest that the universality class of the model remains unchanged. We also estimate the effect of Gaussian fluctuations on the mean-field approximation finding an Ornstein-Zernike-like expression for the static structure factor at long wavelengths. Finally, to assess the validity of our predictions, we compare the mean-field theoretical results with numerical simulations of active Lennard-Jones particles in two and three dimensions, finding good qualitative agreement at small τ values.

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

Fractal structure of the interplanetary magnetic field

NASA Technical Reports Server (NTRS)

Burlaga, L. F.; Klein, L. W.

1985-01-01

Under some conditions, time series of the interplanetary magnetic field strength and components have the properties of fractal curves. Magnetic field measurements made near 8.5 AU by Voyager 2 from June 5 to August 24, 1981 were self-similar over time scales from approximately 20 sec to approximately 3 x 100,000 sec, and the fractal dimension of the time series of the strength and components of the magnetic field was D = 5/3, corresponding to a power spectrum P(f) approximately f sup -5/3. Since the Kolmogorov spectrum for homogeneous, isotropic, stationary turbulence is also f sup -5/3, the Voyager 2 measurements are consistent with the observation of an inertial range of turbulence extending over approximately four decades in frequency. Interaction regions probably contributed most of the power in this interval. As an example, one interaction region is discussed in which the magnetic field had a fractal dimension D = 5/3.

Smouldering Remediation (STAR) Technology: Field Pilot Tests and First Full Scale Application

NASA Astrophysics Data System (ADS)

Gerhard, J.; Kinsman, L.; Torero, J. L.

2015-12-01

STAR (Self-sustaining Treatment for Active Remediation) is an innovative remediation technology based on the principles of smoldering combustion where the contaminants are the fuel. The self-sustaining aspect means that a single, local ignition event can result in many days of contaminant destruction in situ. Presented research to date has focused on bench scale experiments, numerical modelling and process understanding. Presented here is the maturation of the in situ technology, including three field pilot tests and a full-scale implementation to treat coal tar-impacted soils. The first pilot determined a Radius of Influence (ROI) for a single ignition of approximately eight feet with an average propagation rate of the reaction of approximately one foot per day. TPH concentrations in soils were reduced from 10,000 milligrams per kilogram to a few hundred milligrams per kilogram. The second pilot was conducted in an area of significant void spaces created through the anthropogenic deposition of clay bricks and tiles. The void spaces led to pre-mature termination of the combustion reaction, limiting ROI and the effectiveness of the technology in this setting. The third case study involved the pilot testing, design, and full-scale implementation of STAR at a 37-acre former chemical manufacturing facility. Three phases of pilot testing were conducted within two hydrogeologic units at the site (i.e., surficial fill and deep alluvial sand units). Pilot testing within the fill demonstrated self-sustained coal tar destruction rates in excess of 800 kg/day supported through air injection at a single well. Deep sand unit testing (twenty-five feet below the water table) resulted in the treatment of a targeted six-foot layer of impacted fine sands to a radial distance of approximately twelve feet. These results (and additional parameters) were used to develop a full-scale STAR design consisting of approximately 1500 surficial fill ignition points and 500 deep sand ignition points and two treatment (air distribution and vapor collection / treatment) systems to remediate an approximately 14-acre footprint of contaminated soils within the project timelines (i.e., by mid-2016). Field activities began in 2014 and progress is currently on-schedule.

Theoretical approaches to the steady-state statistical physics of interacting dissipative units

NASA Astrophysics Data System (ADS)

Bertin, Eric

2017-02-01

The aim of this review is to provide a concise overview of some of the generic approaches that have been developed to deal with the statistical description of large systems of interacting dissipative ‘units’. The latter notion includes, e.g. inelastic grains, active or self-propelled particles, bubbles in a foam, low-dimensional dynamical systems like driven oscillators, or even spatially extended modes like Fourier modes of the velocity field in a fluid. We first review methods based on the statistical properties of a single unit, starting with elementary mean-field approximations, either static or dynamic, that describe a unit embedded in a ‘self-consistent’ environment. We then discuss how this basic mean-field approach can be extended to account for spatial dependences, in the form of space-dependent mean-field Fokker-Planck equations, for example. We also briefly review the use of kinetic theory in the framework of the Boltzmann equation, which is an appropriate description for dilute systems. We then turn to descriptions in terms of the full N-body distribution, starting from exact solutions of one-dimensional models, using a matrix-product ansatz method when correlations are present. Since exactly solvable models are scarce, we also present some approximation methods which can be used to determine the N-body distribution in a large system of dissipative units. These methods include the Edwards approach for dense granular matter and the approximate treatment of multiparticle Langevin equations with colored noise, which models systems of self-propelled particles. Throughout this review, emphasis is put on methodological aspects of the statistical modeling and on formal similarities between different physical problems, rather than on the specific behavior of a given system.

Branes in Extended Spacetime: Brane Worldvolume Theory Based on Duality Symmetry.

PubMed

Sakatani, Yuho; Uehara, Shozo

2016-11-04

We propose a novel approach to the brane worldvolume theory based on the geometry of extended field theories: double field theory and exceptional field theory. We demonstrate the effectiveness of this approach by showing that one can reproduce the conventional bosonic string and membrane actions, and the M5-brane action in the weak-field approximation. At a glance, the proposed 5-brane action without approximation looks different from the known M5-brane actions, but it is consistent with the known nonlinear self-duality relation, and it may provide a new formulation of a single M5-brane action. Actions for exotic branes are also discussed.

Reduced-Density-Matrix Description of Decoherence and Relaxation Processes for Electron-Spin Systems

NASA Astrophysics Data System (ADS)

Jacobs, Verne

2017-04-01

Electron-spin systems are investigated using a reduced-density-matrix description. Applications of interest include trapped atomic systems in optical lattices, semiconductor quantum dots, and vacancy defect centers in solids. Complimentary time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations are self-consistently developed. The general non-perturbative and non-Markovian formulations provide a fundamental framework for systematic evaluations of corrections to the standard Born (lowest-order-perturbation) and Markov (short-memory-time) approximations. Particular attention is given to decoherence and relaxation processes, as well as spectral-line broadening phenomena, that are induced by interactions with photons, phonons, nuclear spins, and external electric and magnetic fields. These processes are treated either as coherent interactions or as environmental interactions. The environmental interactions are incorporated by means of the general expressions derived for the time-domain and frequency-domain Liouville-space self-energy operators, for which the tetradic-matrix elements are explicitly evaluated in the diagonal-resolvent, lowest-order, and Markov (short-memory time) approximations. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory.

Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

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

Jordanova, Vania; Jeffery, Christopher; Welling, Daniel

The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eVmore » to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.« less

Modeling of phonon scattering in n-type nanowire transistors using one-shot analytic continuation technique

NASA Astrophysics Data System (ADS)

Bescond, Marc; Li, Changsheng; Mera, Hector; Cavassilas, Nicolas; Lannoo, Michel

2013-10-01

We present a one-shot current-conserving approach to model the influence of electron-phonon scattering in nano-transistors using the non-equilibrium Green's function formalism. The approach is based on the lowest order approximation (LOA) to the current and its simplest analytic continuation (LOA+AC). By means of a scaling argument, we show how both LOA and LOA+AC can be easily obtained from the first iteration of the usual self-consistent Born approximation (SCBA) algorithm. Both LOA and LOA+AC are then applied to model n-type silicon nanowire field-effect-transistors and are compared to SCBA current characteristics. In this system, the LOA fails to describe electron-phonon scattering, mainly because of the interactions with acoustic phonons at the band edges. In contrast, the LOA+AC still well approximates the SCBA current characteristics, thus demonstrating the power of analytic continuation techniques. The limits of validity of LOA+AC are also discussed, and more sophisticated and general analytic continuation techniques are suggested for more demanding cases.

Model many-body Stoner Hamiltonian for binary FeCr alloys

NASA Astrophysics Data System (ADS)

Nguyen-Manh, D.; Dudarev, S. L.

2009-09-01

We derive a model tight-binding many-body d -electron Stoner Hamiltonian for FeCr binary alloys and investigate the sensitivity of its mean-field solutions to the choice of hopping integrals and the Stoner exchange parameters. By applying the local charge-neutrality condition within a self-consistent treatment we show that the negative enthalpy-of-mixing anomaly characterizing the alloy in the low chromium concentration limit is due entirely to the presence of the on-site exchange Stoner terms and that the occurrence of this anomaly is not specifically related to the choice of hopping integrals describing conventional chemical bonding between atoms in the alloy. The Bain transformation pathway computed, using the proposed model Hamiltonian, for the Fe15Cr alloy configuration is in excellent agreement with ab initio total-energy calculations. Our investigation also shows how the parameters of a tight-binding many-body model Hamiltonian for a magnetic alloy can be derived from the comparison of its mean-field solutions with other, more accurate, mean-field approximations (e.g., density-functional calculations), hence stimulating the development of large-scale computational algorithms for modeling radiation damage effects in magnetic alloys and steels.

Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions

NASA Astrophysics Data System (ADS)

Werth, A.; Kopietz, P.; Tsyplyatyev, O.

2018-05-01

We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.

Local condensate depletion at trap center under strong interactions

NASA Astrophysics Data System (ADS)

Yukalov, V. I.; Yukalova, E. P.

2018-04-01

Cold trapped Bose-condensed atoms, interacting via hard-sphere repulsive potentials are considered. Simple mean-field approximations show that the condensate distribution inside a harmonic trap always has the shape of a hump with the maximum condensate density occurring at the trap center. However, Monte Carlo simulations at high density and strong interactions display the condensate depletion at the trap center. The explanation of this effect of local condensate depletion at trap center is suggested in the frame of self-consistent theory of Bose-condensed systems. The depletion is shown to be due to the existence of the anomalous average that takes into account pair correlations and appears in systems with broken gauge symmetry.

Self-Consistent Field Lattice Model for Polymer Networks.

PubMed

Tito, Nicholas B; Storm, Cornelis; Ellenbroek, Wouter G

2017-12-26

A lattice model based on polymer self-consistent field theory is developed to predict the equilibrium statistics of arbitrary polymer networks. For a given network topology, our approach uses moment propagators on a lattice to self-consistently construct the ensemble of polymer conformations and cross-link spatial probability distributions. Remarkably, the calculation can be performed "in the dark", without any prior knowledge on preferred chain conformations or cross-link positions. Numerical results from the model for a test network exhibit close agreement with molecular dynamics simulations, including when the network is strongly sheared. Our model captures nonaffine deformation, mean-field monomer interactions, cross-link fluctuations, and finite extensibility of chains, yielding predictions that differ markedly from classical rubber elasticity theory for polymer networks. By examining polymer networks with different degrees of interconnectivity, we gain insight into cross-link entropy, an important quantity in the macroscopic behavior of gels and self-healing materials as they are deformed.

Soliton matter in the two-dimensional linear sigma model

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

Dodd, L.R.; Lohe, M.A.; Rossi, M.

1987-10-01

We consider a one-dimensional model of nuclear matter where the quark clusters are described by solutions of the sigma model on a linear lattice in the self-consistent mean field approximation. Exact expressions are given for the baglike solutions confined to a finite interval, corresponding in the infinite interval limit to the free solitons previously found by Campbell and Liao. Periodic, self-consistent solutions which satisfy Bloch's theorem are constructed. Their energies and associated quark sigma field distributions are calculated numerically as functions of the baryon spacing, and compared with those of the uniform quark plasma. The predicted configuration of the groundmore » state depends critically on the assumed manner of filling the lowest band of quark single-particle levels, and on the density. In the absence of additional repulsive forces in the model, we find that the high density massless quark plasma is energetically favored and that there is a smooth transition from the baglike state to a uniform plasma with nonvanishing sigma field at comparatively large lattice constants 2dapprox. =10m/sub q//sup -1/ (m/sub q/ is the quark mass). If dilute filling of the entire band is employed, the clustered state is stable and a first order phase transition can occur for a range of much smaller lattice spacings 2dapprox. =4m/sub q//sup -1/. .AE« less

Effects of Dzyaloshinsky-Moriya interaction on magnetism in nanodisks from a self-consistent approach

NASA Astrophysics Data System (ADS)

Liu, Zhaosen; Ian, Hou

2016-01-01

We give a theoretical study on the magnetic properties of monolayer nanodisks with both Heisenberg exchange and Dzyaloshinsky-Moriya (DM) interactions. In particular, we survey the magnetic effects caused by anisotropy, external magnetic field, and disk size when DM interaction is present by means of a new quantum simulation method facilitated by a self-consistent algorithm based on mean field theory. This computational approach finds that uniaxial anisotropy and transversal magnetic field enhance the net magnetization as well as increase the transition temperature of the vortical phase while preserving the chiralities of the swirly magnetic structures, whereas when the strength of DM interaction is sufficiently strong for a given disk size, magnetic domains appear within the circularly bounded region, which vanish and give in to a single vortex when a transversal magnetic field is applied. The latter confirms the magnetic skyrmions induced by the magnetic field as observed in the experiments.

The physics of evolution and biodiversity: Old answers to new questions, and more...

NASA Astrophysics Data System (ADS)

Bar-Yam, Yaneer

2013-03-01

In recent years there has been a contentious battle among prominent biologists about the validity of Kin versus Group Selection as models of evolutionary biology. I will show that the controversy is widely misunderstood and is rooted in the mean field basis of RA Fisher's statistical treatment of population biology, which is the origin of the ``gene centered view''-kin selection and inclusive fitness-but is also often used in analysis of group selection. As in statistical physics, symmetry breaking and pattern formation, and their spatial realizations, result in breakdown of the mean field approximation and the widely believed mathematical 'proofs' of the universality of the gene centered view. Our simulation and analysis (http://necsi.edu/research/evoeco/) of the role of this breakdown in spatial ecology, biodiversity, speciation and altruism, suggest there is an entire field of new opportunities to explore in the implications for evolutionary theory. The difference between biodiversity of wildtype populations and narrowly homogeneous laboratory types manifest the self-consistency of theoretical assumptions and laboratory experiments performed under conditions in which the mean field approximation applies. In contrast, the highly diverse natural populations manifest the role of boundaries between types (hybrid zones), speciation by spontaneous clustering, and spatio-temporal dynamics in predator prey systems. Altruism arises in evolving populations due to the spontaneous dynamic group formation and the heritability of environmental conditions created by parents and experienced by offspring (niche construction with symmetry breaking), so that altruists are better able to survive over the long term than selfish variants. Many versions of the mean field approximation that are traditionally used eliminate these spatio-temporal processes, leading to false analytic conclusions about their impossibility. The traditional view of altruism influenced views also of individuals in their relationship to society. In addition to the basic reframing of the origin of altruism, the role of space in evolution has important implications for understanding global dangers today, including pandemics driven by evolution of virulent pathogens that escape death through long-range transportation, and economic or environmental overexploitation when globalization enables exploiters to escape the consequences of their actions.

Study of ultrasonic attenuation in f-electron systems in the paramagnetic limit of Coulomb interaction

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

Shadangi, Asit Ku., E-mail: asitshad@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in

2015-05-15

We report here a microscopic model study of ultrasonic attenuation in f-electron systems based on Periodic Anderson Model in which Coulomb interaction is considered within a mean-field approximation for a weak interaction. The Phonon is coupled to the conduction band and f-electrons. The phonon Green's function is calculated by Zubarev's technique of the Green's function method. The temperature dependent ultrasonic attenuation co-efficient is calculated from the imaginary part of the phonon self-energy in the dynamic and long wave length limit. The f-electron occupation number is calculated self-consistently in paramagnetic limit of Coulomb interaction. The effect of the Coulomb interaction onmore » ultrasonic attenuation is studied by varying the phonon coupling parameters to the conduction and f-electrons, hybridization strength, the position of f-level and the Coulomb interaction Strength. Results are discussed on the basis of experimental results.« less

Exchange and Correlation Effects in a Double Barrier Quantum Well

NASA Astrophysics Data System (ADS)

Hasbun, J. E.

2003-03-01

Studies of electronic properties in double barrier resonant tunneling systems usually involve the solution of the BenDaniel-Duke equation (BDK) in the presence of an applied voltage. Electron interactions are included by means of the Hartree term and the wavefunction is self-consistently obtained by coupling the BDK with the Poisson equation. In this work, we go beyond the Hartree approximation by including exchange and correlation effects (v_xc) through the local density functional theory. The analytically parametrized v_xc of Hedin and Lunqvist footnote[1]L. Hedin and B. I. Lundqvist, J. Phys C: Solid. St. Phys. 4, 2064(1971) is employed. While the calculation of v_xc involves extra self-consistency conditions, it is shown that the inclusion of exchange and correlation effects may be important in the electronic characteristics of these devices. For our earlier model footnote[2]J. E. Hasbun, APS Bull. 47, 914(2002) the v_xc potential is comparable to the Hartree electron term at low electric field values, but less so for much higher field. The v_xc employed here ^2 is not appreciably different from the more sophisticated one of Perdew and Zunger footnote[3]J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048(1981). JH wishes to thank Mei-Yin Chou for helpful discussions

Gate-controlled current and inelastic electron tunneling spectrum of benzene: a self-consistent study.

PubMed

Liang, Y Y; Chen, H; Mizuseki, H; Kawazoe, Y

2011-04-14

We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.

Effect of Spin-Orbit Coupling on the Actinide Dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A Screened Hybrid Density Functional Study

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

Wen, Xiaodong; Martin, Richard L.; Roy, Lindsay E.

2012-10-21

We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO₂ (An=Th, Pa, U, Np, Pu, and Am) predicted by the Heyd-Scuseria-Ernzerhof screened hybrid density functional (HSE) with the self-consistent inclusion of spin-orbit coupling(SOC). The computed HSE lattice constants and band gaps of AnO₂ are in consistently good agreement with the available experimental data across the series, and differ little from earlier HSE results without SOC. ThO₂ is a simple band insulator (f⁰), while PaO₂, UO₂, and NpO₂ are predicted to be Mott insulators. The remainders (PuO₂ and AmO₂) show considerablemore » O2p/An5f mixing and are classified as charge-transfer insulators. We also compare our results for UO₂, NpO₂, and PuO₂with the PBE+U, self interaction correction (SIC), and dynamic mean-field theory (DMFT) many-body approximations.« less

Turbulent MHD transport coefficients - An attempt at self-consistency

NASA Technical Reports Server (NTRS)

Chen, H.; Montgomery, D.

1987-01-01

In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

The van Hove distribution function for Brownian hard spheres: Dynamical test particle theory and computer simulations for bulk dynamics

NASA Astrophysics Data System (ADS)

Hopkins, Paul; Fortini, Andrea; Archer, Andrew J.; Schmidt, Matthias

2010-12-01

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

Active matter beyond mean-field: ring-kinetic theory for self-propelled particles.

PubMed

Chou, Yen-Liang; Ihle, Thomas

2015-02-01

Recently, Hanke et al. [Phys. Rev. E 88, 052309 (2013)] showed that mean-field kinetic theory fails to describe collective motion in soft active colloids and that correlations must not be neglected. Correlation effects are also expected to be essential in systems of biofilaments driven by molecular motors and in swarms of midges. To obtain correlations in an active matter system from first principles, we derive a ring-kinetic theory for Vicsek-style models of self-propelled agents from the exact N-particle evolution equation in phase space. The theory goes beyond mean-field and does not rely on Boltzmann's approximation of molecular chaos. It can handle precollisional correlations and cluster formation, which are both important to understand the phase transition to collective motion. We propose a diagrammatic technique to perform a small-density expansion of the collision operator and derive the first two equations of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. An algorithm is presented that numerically solves the evolution equation for the two-particle correlations on a lattice. Agent-based simulations are performed and informative quantities such as orientational and density correlation functions are compared with those obtained by ring-kinetic theory. Excellent quantitative agreement between simulations and theory is found at not-too-small noises and mean free paths. This shows that there are parameter ranges in Vicsek-like models where the correlated closure of the BBGKY hierarchy gives correct and nontrivial results. We calculate the dependence of the orientational correlations on distance in the disordered phase and find that it seems to be consistent with a power law with an exponent around -1.8, followed by an exponential decay. General limitations of the kinetic theory and its numerical solution are discussed.

Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates.

PubMed

Preuße, Marie; Bokarev, Sergey I; Aziz, Saadullah G; Kühn, Oliver

2016-11-01

The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allows to substantially decrease the requirements on computational resources if compared to a full supermolecular quantum chemical treatment. This holds true, in particular, in cases where the dipole approximation to the electronic transition charge density can be applied. The computational protocol was applied to the calculation of X-ray spectra of the hemin complex, which forms dimers in aqueous solution. The aggregation effects were found to be comparable to the spectral alterations due to the replacement of the axial ligand by solvent molecules.

Low-Frequency Oscillations and Transport Processes Induced by Multiscale Transverse Structures in the Polar Wind Outflow: A Three-Dimensional Simulation

NASA Technical Reports Server (NTRS)

Ganguli, Supriya B.; Gavrishchaka, Valeriy V.

1999-01-01

Multiscale transverse structures in the magnetic-field-aligned flows have been frequently observed in the auroral region by FAST and Freja satellites. A number of multiscale processes, such as broadband low-frequency oscillations and various cross-field transport effects are well correlated with these structures. To study these effects, we have used our three-dimensional multifluid model with multiscale transverse inhomogeneities in the initial velocity profile. Self-consistent-frequency mode driven by local transverse gradients in the generation of the low field-aligned ion flow and associated transport processes were simulated. Effects of particle interaction with the self-consistent time-dependent three-dimensional wave potential have been modeled using a distribution of test particles. For typical polar wind conditions it has been found that even large-scale (approximately 50 - 100 km) transverse inhomogeneities in the flow can generate low-frequency oscillations that lead to significant flow modifications, cross-field particle diffusion, and other transport effects. It has also been shown that even small-amplitude (approximately 10 - 20%) short-scale (approximately 10 km) modulations of the original large-scale flow profile significantly increases low-frequency mode generation and associated cross-field transport, not only at the local spatial scales imposed by the modulations but also on global scales. Note that this wave-induced cross-field transport is not included in any of the global numerical models of the ionosphere, ionosphere-thermosphere, or ionosphere-polar wind. The simulation results indicate that the wave-induced cross-field transport not only affects the ion outflow rates but also leads to a significant broadening of particle phase-space distribution and transverse particle diffusion.

Storm time plasma transport in a unified and inter-coupled global magnetosphere model

NASA Astrophysics Data System (ADS)

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

2014-12-01

We present results from the two-way self-consistent 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. During geomagnetic times the dipole approximation becomes unsuitable even in the inner magnetosphere. Therefore the HEIDI model was generalized to accommodate an arbitrary magnetic field and through the coupling with SWMF it obtains a magnetic field description throughout the HEIDI domain along with a plasma distribution at the model outer boundary from the Block Adaptive Tree Solar Wind Roe Upwind Scheme (BATS-R-US) magnetohydrodynamics (MHD) model within SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. In this study we test the various levels of coupling between the 3 physics based models, highlighting the role that the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. We show that the dynamically changing geospace environment itself plays a key role in determining the geoeffectiveness of the driver. The results of the self-consistent coupling between HEIDI, BATS-R-US and RIM during disturbed conditions emphasize the importance of a kinetic self-consistent approach to the description of geospace.

Dust trap formation in a non-self-sustained discharge with external gas ionization

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

Filippov, A. V., E-mail: fav@triniti.ru; Babichev, V. N.; Pal’, A. F.

2015-11-15

Results from numerical studies of a non-self-sustained gas discharge containing micrometer dust grains are presented. The non-self-sustained discharge (NSSD) was controlled by a stationary fast electron beam. The numerical model of an NSSD is based on the diffusion drift approximation for electrons and ions and self-consistently takes into account the influence of the dust component on the electron and ion densities. The dust component is described by the balance equation for the number of dust grains and the equation of motion for dust grains with allowance for the Stokes force, gravity force, and electric force in the cathode sheath. Themore » interaction between dust grains is described in the self-consistent field approximation. The height of dust grain levitation over the cathode is determined and compared with experimental results. It is established that, at a given gas ionization rate and given applied voltage, there is a critical dust grain size above which the levitation condition in the cathode sheath cannot be satisfied. Simulations performed for the dust component consisting of dust grains of two different sizes shows that such grains levitate at different heights, i.e., size separation of dust drains levitating in the cathode sheath of an NSSD takes place.« less

Phase-field simulation of microstructure formation in technical castings - A self-consistent homoenthalpic approach to the micro-macro problem

NASA Astrophysics Data System (ADS)

Böttger, B.; Eiken, J.; Apel, M.

2009-10-01

Performing microstructure simulation of technical casting processes suffers from the strong interdependency between latent heat release due to local microstructure formation and heat diffusion on the macroscopic scale: local microstructure formation depends on the macroscopic heat fluxes and, in turn, the macroscopic temperature solution depends on the latent heat release, and therefore on the microstructure formation, in all parts of the casting. A self-consistent homoenthalpic approximation to this micro-macro problem is proposed, based on the assumption of a common enthalpy-temperature relation for the whole casting which is used for the description of latent heat production on the macroscale. This enthalpy-temperature relation is iteratively obtained by phase-field simulations on the microscale, thus taking into account the specific morphological impact on the latent heat production. This new approach is discussed and compared to other approximations for the coupling of the macroscopic heat flux to complex microstructure models. Simulations are performed for the binary alloy Al-3at%Cu, using a multiphase-field solidification model which is coupled to a thermodynamic database. Microstructure formation is simulated for several positions in a simple model plate casting, using a one-dimensional macroscopic temperature solver which can be directly coupled to the microscopic phase-field simulation tool.

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark.

PubMed

Liao, Peilin; Carter, Emily A

2011-09-07

Quantitative characterization of low-lying excited electronic states in materials is critical for the development of solar energy conversion materials. The many-body Green's function method known as the GW approximation (GWA) directly probes states corresponding to photoemission and inverse photoemission experiments, thereby determining the associated band structure. Several versions of the GW approximation with different levels of self-consistency exist in the field. While the GWA based on density functional theory (DFT) works well for conventional semiconductors, less is known about its reliability for strongly correlated semiconducting materials. Here we present a systematic study of the GWA using hematite (α-Fe(2)O(3)) as the benchmark material. We analyze its performance in terms of the calculated photoemission/inverse photoemission band gaps, densities of states, and dielectric functions. Overall, a non-self-consistent G(0)W(0) using input from DFT+U theory produces physical observables in best agreement with experiments. This journal is © the Owner Societies 2011

Mean field study of a propagation-turnover lattice model for the dynamics of histone marking

NASA Astrophysics Data System (ADS)

Yao, Fan; Li, FangTing; Li, TieJun

2017-02-01

We present a mean field study of a propagation-turnover lattice model, which was proposed by Hodges and Crabtree [Proc. Nat. Acad. Sci. 109, 13296 (2012)] for understanding how posttranslational histone marks modulate gene expression in mammalian cells. The kinetics of the lattice model consists of nucleation, propagation and turnover mechanisms, and exhibits second-order phase transition for the histone marking domain. We showed rigorously that the dynamics essentially depends on a non-dimensional parameter κ = k +/ k -, the ratio between the propagation and turnover rates, which has been observed in the simulations. We then studied the lowest order mean field approximation, and observed the phase transition with an analytically obtained critical parameter. The boundary layer analysis was utilized to investigate the structure of the decay profile of the mark density. We also studied the higher order mean field approximation to achieve sharper estimate of the critical transition parameter and more detailed features. The comparison between the simulation and theoretical results shows the validity of our theory.

Approximate scaling properties of RNA free energy landscapes

NASA Technical Reports Server (NTRS)

Baskaran, S.; Stadler, P. F.; Schuster, P.

1996-01-01

RNA free energy landscapes are analysed by means of "time-series" that are obtained from random walks restricted to excursion sets. The power spectra, the scaling of the jump size distribution, and the scaling of the curve length measured with different yard stick lengths are used to describe the structure of these "time series". Although they are stationary by construction, we find that their local behavior is consistent with both AR(1) and self-affine processes. Random walks confined to excursion sets (i.e., with the restriction that the fitness value exceeds a certain threshold at each step) exhibit essentially the same statistics as free random walks. We find that an AR(1) time series is in general approximately self-affine on timescales up to approximately the correlation length. We present an empirical relation between the correlation parameter rho of the AR(1) model and the exponents characterizing self-affinity.

Unmasking the masked Universe: the 2M++ catalogue through Bayesian eyes

NASA Astrophysics Data System (ADS)

Lavaux, Guilhem; Jasche, Jens

2016-01-01

This work describes a full Bayesian analysis of the Nearby Universe as traced by galaxies of the 2M++ survey. The analysis is run in two sequential steps. The first step self-consistently derives the luminosity-dependent galaxy biases, the power spectrum of matter fluctuations and matter density fields within a Gaussian statistic approximation. The second step makes a detailed analysis of the three-dimensional large-scale structures, assuming a fixed bias model and a fixed cosmology. This second step allows for the reconstruction of both the final density field and the initial conditions at z = 1000 assuming a fixed bias model. From these, we derive fields that self-consistently extrapolate the observed large-scale structures. We give two examples of these extrapolation and their utility for the detection of structures: the visibility of the Sloan Great Wall, and the detection and characterization of the Local Void using DIVA, a Lagrangian based technique to classify structures.

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

DOE PAGES

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 Γ E). 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 +more » 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.« less

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

PubMed

Kutepov, A L

2015-08-12

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 Γ(E)). 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. The 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 (PT) 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.

Approximate solution of the mode-mode coupling integral: Application to cytosine and its deuterated derivative.

PubMed

Rasheed, Tabish; Ahmad, Shabbir

2010-10-01

Ab initio Hartree-Fock (HF), density functional theory (DFT) and second-order Møller-Plesset (MP2) methods were used to perform harmonic and anharmonic calculations for the biomolecule cytosine and its deuterated derivative. The anharmonic vibrational spectra were computed using the vibrational self-consistent field (VSCF) and correlation-corrected vibrational self-consistent field (CC-VSCF) methods. Calculated anharmonic frequencies have been compared with the argon matrix spectra reported in literature. The results were analyzed with focus on the properties of anharmonic couplings between pair of modes. A simple and easy to use formula for calculation of mode-mode coupling magnitudes has been derived. The key element in present approach is the approximation that only interactions between pairs of normal modes have been taken into account, while interactions of triples or more are neglected. FTIR and Raman spectra of solid state cytosine have been recorded in the regions 400-4000 cm(-1) and 60-4000 cm(-1), respectively. Vibrational analysis and assignments are based on calculated potential energy distribution (PED) values. Copyright 2010 Elsevier B.V. All rights reserved.

Self-Consistent Field Theory of Gaussian Ring Polymers

NASA Astrophysics Data System (ADS)

Kim, Jaeup; Yang, Yong-Biao; Lee, Won Bo

2012-02-01

Ring polymers, being free from chain ends, have fundamental importance in understanding the polymer statics and dynamics which are strongly influenced by the chain end effects. At a glance, their theoretical treatment may not seem particularly difficult, but the absence of chain ends and the topological constraints make the problem non-trivial, which results in limited success in the analytical or semi-analytical formulation of ring polymer theory. Here, I present a self-consistent field theory (SCFT) formalism of Gaussian (topologically unconstrained) ring polymers for the first time. The resulting static property of homogeneous and inhomogeneous ring polymers are compared with the random phase approximation (RPA) results. The critical point for ring homopolymer system is exactly the same as the linear polymer case, χN = 2, since a critical point does not depend on local structures of polymers. The critical point for ring diblock copolymer melts is χN 17.795, which is approximately 1.7 times of that of linear diblock copolymer melts, χN 10.495. The difference is due to the ring structure constraint.

Coarse-Graining Polymer Field Theory for Fast and Accurate Simulations of Directed Self-Assembly

NASA Astrophysics Data System (ADS)

Liu, Jimmy; Delaney, Kris; Fredrickson, Glenn

To design effective manufacturing processes using polymer directed self-assembly (DSA), the semiconductor industry benefits greatly from having a complete picture of stable and defective polymer configurations. Field-theoretic simulations are an effective way to study these configurations and predict defect populations. Self-consistent field theory (SCFT) is a particularly successful theory for studies of DSA. Although other models exist that are faster to simulate, these models are phenomenological or derived through asymptotic approximations, often leading to a loss of accuracy relative to SCFT. In this study, we employ our recently-developed method to produce an accurate coarse-grained field theory for diblock copolymers. The method uses a force- and stress-matching strategy to map output from SCFT simulations into parameters for an optimized phase field model. This optimized phase field model is just as fast as existing phenomenological phase field models, but makes more accurate predictions of polymer self-assembly, both in bulk and in confined systems. We study the performance of this model under various conditions, including its predictions of domain spacing, morphology and defect formation energies. Samsung Electronics.

Density functional plus dynamical mean-field theory of the metal-insulator transition in early transition-metal oxides

NASA Astrophysics Data System (ADS)

Dang, Hung T.; Ai, Xinyuan; Millis, Andrew J.; Marianetti, Chris A.

2014-09-01

The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite transition-metal oxides of the form ABO3 with a rare-earth ion A =Sr, La, Y and transition metal B =Ti, V, Cr. The correlated subspace is constructed from atomiclike d orbitals defined using maximally localized Wannier functions derived from the full p-d manifold; for comparison, results obtained using a projector method are also given. Paramagnetic DFT + DMFT computations using full charge self-consistency along with the standard "fully localized limit" (FLL) double counting are shown to incorrectly predict that LaTiO3, YTiO3, LaVO3, and SrMnO3 are metals. A more general examination of the dependence of physical properties on the mean p-d energy splitting, the occupancy of the correlated d states, the double-counting correction, and the lattice structure demonstrates the importance of charge-transfer physics even in the early transition-metal oxides and elucidates the factors underlying the failure of the standard approximations. If the double counting is chosen to produce a p-d splitting consistent with experimental spectra, single-site dynamical mean-field theory provides a reasonable account of the materials properties. The relation of the results to those obtained from "d-only" models in which the correlation problem is based on the frontier orbital p-d antibonding bands is determined. It is found that if an effective interaction U is properly chosen the d-only model provides a good account of the physics of the d1 and d2 materials.

Mean-field theory of a plastic network of integrate-and-fire neurons.

PubMed

Chen, Chun-Chung; Jasnow, David

2010-01-01

We consider a noise-driven network of integrate-and-fire neurons. The network evolves as result of the activities of the neurons following spike-timing-dependent plasticity rules. We apply a self-consistent mean-field theory to the system to obtain the mean activity level for the system as a function of the mean synaptic weight, which predicts a first-order transition and hysteresis between a noise-dominated regime and a regime of persistent neural activity. Assuming Poisson firing statistics for the neurons, the plasticity dynamics of a synapse under the influence of the mean-field environment can be mapped to the dynamics of an asymmetric random walk in synaptic-weight space. Using a master equation for small steps, we predict a narrow distribution of synaptic weights that scales with the square root of the plasticity rate for the stationary state of the system given plausible physiological parameter values describing neural transmission and plasticity. The dependence of the distribution on the synaptic weight of the mean-field environment allows us to determine the mean synaptic weight self-consistently. The effect of fluctuations in the total synaptic conductance and plasticity step sizes are also considered. Such fluctuations result in a smoothing of the first-order transition for low number of afferent synapses per neuron and a broadening of the synaptic-weight distribution, respectively.

Self consistent field theory of virus assembly

NASA Astrophysics Data System (ADS)

Li, Siyu; Orland, Henri; Zandi, Roya

2018-04-01

The ground state dominance approximation (GSDA) has been extensively used to study the assembly of viral shells. In this work we employ the self-consistent field theory (SCFT) to investigate the adsorption of RNA onto positively charged spherical viral shells and examine the conditions when GSDA does not apply and SCFT has to be used to obtain a reliable solution. We find that there are two regimes in which GSDA does work. First, when the genomic RNA length is long enough compared to the capsid radius, and second, when the interaction between the genome and capsid is so strong that the genome is basically localized next to the wall. We find that for the case in which RNA is more or less distributed uniformly in the shell, regardless of the length of RNA, GSDA is not a good approximation. We observe that as the polymer-shell interaction becomes stronger, the energy gap between the ground state and first excited state increases and thus GSDA becomes a better approximation. We also present our results corresponding to the genome persistence length obtained through the tangent-tangent correlation length and show that it is zero in case of GSDA but is equal to the inverse of the energy gap when using SCFT.

A stochastically forced time delay solar dynamo model: Self-consistent recovery from a maunder-like grand minimum necessitates a mean-field alpha effect

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

Hazra, Soumitra; Nandy, Dibyendu; Passos, Dário, E-mail: s.hazra@iiserkol.ac.in, E-mail: dariopassos@ist.utl.pt, E-mail: dnandi@iiserkol.ac.in

Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspotmore » cycle from a grand minimum. We find that an additional poloidal field source effective on weak fields—e.g., the mean-field α effect driven by helical turbulence—is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.« less

High-Accuracy Comparison Between the Post-Newtonian and Self-Force Dynamics of Black-Hole Binaries

NASA Astrophysics Data System (ADS)

Blanchet, Luc; Detweiler, Steven; Le Tiec, Alexandre; Whiting, Bernard F.

The relativistic motion of a compact binary system moving in circular orbit is investigated using the post-Newtonian (PN) approximation and the perturbative self-force (SF) formalism. A particular gauge-invariant observable quantity is computed as a function of the binary's orbital frequency. The conservative effect induced by the gravitational SF is obtained numerically with high precision, and compared to the PN prediction developed to high order. The PN calculation involves the computation of the 3PN regularized metric at the location of the particle. Its divergent self-field is regularized by means of dimensional regularization. The poles ∝ {(d - 3)}^{-1} that occur within dimensional regularization at the 3PN order disappear from the final gauge-invariant result. The leading 4PN and next-to-leading 5PN conservative logarithmic contributions originating from gravitational wave tails are also obtained. Making use of these exact PN results, some previously unknown PN coefficients are measured up to the very high 7PN order by fitting to the numerical SF data. Using just the 2PN and new logarithmic terms, the value of the 3PN coefficient is also confirmed numerically with very high precision. The consistency of this cross-cultural comparison provides a crucial test of the very different regularization methods used in both SF and PN formalisms, and illustrates the complementarity of these approximation schemes when modeling compact binary systems.

Computation of the bluff-body sound generation by a self-consistent mean flow formulation

NASA Astrophysics Data System (ADS)

Fani, A.; Citro, V.; Giannetti, F.; Auteri, F.

2018-03-01

The sound generated by the flow around a circular cylinder is numerically investigated by using a finite-element method. In particular, we study the acoustic emissions generated by the flow past the bluff body at low Mach and Reynolds numbers. We perform a global stability analysis by using the compressible linearized Navier-Stokes equations. The resulting direct global mode provides detailed information related to the underlying hydrodynamic instability and data on the acoustic field generated. In order to recover the intensity of the produced sound, we apply the self-consistent model for non-linear saturation proposed by Mantič-Lugo, Arratia, and Gallaire ["Self-consistent mean flow description of the nonlinear saturation of the vortex shedding in the cylinder wake," Phys. Rev. Lett. 113, 084501 (2014)]. The application of this model allows us to compute the amplitude of the resulting linear mode and the effects of saturation on the mode structure and acoustic field. Our results show excellent agreement with those obtained by a full compressible simulation direct numerical simulation and those derived by the application of classical acoustic analogy formulations.

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

NASA Astrophysics Data System (ADS)

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

1989-11-01

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

Theoretical L-shell Coster-Kronig energies 11 or equal to z or equal to 103

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Huang, K. N.; Aoyagi, M.; Mark, H.

1976-01-01

Relativistic relaxed-orbital calculations of L-shell Coster-Kronig transition energies have been performed for all possible transitions in atoms with atomic numbers. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order approximation to the local approximation was thus included. Quantum-electrodynamic corrections were made. Each transition energy was computed as the difference between results of separate self-consistent-field calculations for the initial, singly ionized state and the final two-hole state. The following quantities are listed: total transition energy, 'electric' (Dirac-Hartree-Fock-Slater) contribution, magnetic and retardation contributions, and contributions due to vacuum polarization and self energy.

An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

1980-01-01

The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

Scalar field as a Bose-Einstein condensate?

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

Castellanos, Elías; Escamilla-Rivera, Celia; Macías, Alfredo

We discuss the analogy between a classical scalar field with a self-interacting potential, in a curved spacetime described by a quasi-bounded state, and a trapped Bose-Einstein condensate. In this context, we compare the Klein-Gordon equation with the Gross-Pitaevskii equation. Moreover, the introduction of a curved background spacetime endows, in a natural way, an equivalence to the Gross-Pitaevskii equation with an explicit confinement potential. The curvature also induces a position dependent self-interaction parameter. We exploit this analogy by means of the Thomas-Fermi approximation, commonly used to describe the Bose-Einstein condensate, in order to analyze the quasi bound scalar field distribution surroundingmore » a black hole.« less

Adapting Poisson-Boltzmann to the self-consistent mean field theory: Application to protein side-chain modeling

NASA Astrophysics Data System (ADS)

Koehl, Patrice; Orland, Henri; Delarue, Marc

2011-08-01

We present an extension of the self-consistent mean field theory for protein side-chain modeling in which solvation effects are included based on the Poisson-Boltzmann (PB) theory. In this approach, the protein is represented with multiple copies of its side chains. Each copy is assigned a weight that is refined iteratively based on the mean field energy generated by the rest of the protein, until self-consistency is reached. At each cycle, the variational free energy of the multi-copy system is computed; this free energy includes the internal energy of the protein that accounts for vdW and electrostatics interactions and a solvation free energy term that is computed using the PB equation. The method converges in only a few cycles and takes only minutes of central processing unit time on a commodity personal computer. The predicted conformation of each residue is then set to be its copy with the highest weight after convergence. We have tested this method on a database of hundred highly refined NMR structures to circumvent the problems of crystal packing inherent to x-ray structures. The use of the PB-derived solvation free energy significantly improves prediction accuracy for surface side chains. For example, the prediction accuracies for χ1 for surface cysteine, serine, and threonine residues improve from 68%, 35%, and 43% to 80%, 53%, and 57%, respectively. A comparison with other side-chain prediction algorithms demonstrates that our approach is consistently better in predicting the conformations of exposed side chains.

Petascale self-consistent electromagnetic computations using scalable and accurate algorithms for complex structures

NASA Astrophysics Data System (ADS)

Cary, John R.; Abell, D.; Amundson, J.; Bruhwiler, D. L.; Busby, R.; Carlsson, J. A.; Dimitrov, D. A.; Kashdan, E.; Messmer, P.; Nieter, C.; Smithe, D. N.; Spentzouris, P.; Stoltz, P.; Trines, R. M.; Wang, H.; Werner, G. R.

2006-09-01

As the size and cost of particle accelerators escalate, high-performance computing plays an increasingly important role; optimization through accurate, detailed computermodeling increases performance and reduces costs. But consequently, computer simulations face enormous challenges. Early approximation methods, such as expansions in distance from the design orbit, were unable to supply detailed accurate results, such as in the computation of wake fields in complex cavities. Since the advent of message-passing supercomputers with thousands of processors, earlier approximations are no longer necessary, and it is now possible to compute wake fields, the effects of dampers, and self-consistent dynamics in cavities accurately. In this environment, the focus has shifted towards the development and implementation of algorithms that scale to large numbers of processors. So-called charge-conserving algorithms evolve the electromagnetic fields without the need for any global solves (which are difficult to scale up to many processors). Using cut-cell (or embedded) boundaries, these algorithms can simulate the fields in complex accelerator cavities with curved walls. New implicit algorithms, which are stable for any time-step, conserve charge as well, allowing faster simulation of structures with details small compared to the characteristic wavelength. These algorithmic and computational advances have been implemented in the VORPAL7 Framework, a flexible, object-oriented, massively parallel computational application that allows run-time assembly of algorithms and objects, thus composing an application on the fly.

The self-assembly of particles with isotropic interactions: Using DNA coated colloids to create designer nanomaterials

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

Thompson, R. B.; Dion, S.; Konigslow, K. von

Self-consistent field theory equations are presented that are suitable for use as a coarse-grained model for DNA coated colloids, polymer-grafted nanoparticles and other systems with approximately isotropic interactions. The equations are generalized for arbitrary numbers of chemically distinct colloids. The advantages and limitations of such a coarse-grained approach for DNA coated colloids are discussed, as are similarities with block copolymer self-assembly. In particular, preliminary results for three species self-assembly are presented that parallel results from a two dimensional ABC triblock copolymer phase. The possibility of incorporating crystallization, dynamics, inverse statistical mechanics and multiscale modelling techniques are discussed.

Dynamic balance in turbulent reconnection

NASA Astrophysics Data System (ADS)

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

2012-12-01

Dynamic balance between the enhancement and suppression of transports due to turbulence in magnetic reconnection is discussed analytically and numerically by considering the interaction of the large-scale field structures with the small-scale turbulence in a consistent manner. Turbulence is expected to play an important role in bridging small and large scales related to magnetic reconnection. The configurations of the mean-field structure are determined by turbulence through the effective transport. At the same time, statistical properties of turbulence are determined by the mean-field structure through the production mechanisms of turbulence. This suggests that turbulence and mean fields should be considered simultaneously in a self-consistent manner. Following the theoretical prediction on the interaction between the mean-fields and turbulence in magnetic reconnection presented by Yokoi and Hoshino (2011), a self-consistent model for the turbulent reconnection is constructed. In the model, the mean-field equations for compressible magnetohydrodynamics are treated with the turbulence effects incorporated through the turbulence correlation such as the Reynolds stress and turbulent electromotive force. Transport coefficients appearing in the expression for these correlations are not adjustable parameters but are determined through the transport equations of the turbulent statistical quantities such as the turbulent MHD energy, the turbulent cross helicity. One of the prominent features of this reconnection model lies in the point that turbulence is not implemented as a prescribed one, but the generation and sustainment of turbulence through the mean-field inhomogeneities are treated. The theoretical predictions are confirmed by the numerical simulation of the model equations. These predictions include the quadrupole cross helicity distribution around the reconnection region, enhancement of reconnection rate due to turbulence, localization of the reconnection region through the cross-helicity effect, etc. Some implications to the satellite observation of the magnetic reconnection will be also given. Reference: Yokoi, N. and Hoshino, M. (2011) Physics of Plasmas, 18, 111208.

Magnetic fluorescent lamp having reduced ultraviolet self-absorption

DOEpatents

Berman, Samuel M.; Richardson, Robert W.

1985-01-01

The radiant emission of a mercury-argon discharge in a fluorescent lamp assembly (10) is enhanced by providing means (30) for establishing a magnetic field with lines of force along the path of electron flow through the bulb (12) of the lamp assembly, to provide Zeeman splitting of the ultraviolet spectral line. Optimum results are obtained when the magnetic field strength causes a Zeeman splitting of approximately 1.7 times the thermal line width.

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.

Towards a unification of the hierarchical reference theory and the self-consistent Ornstein-Zernike approximation.

PubMed

Reiner, A; Høye, J S

2005-12-01

The hierarchical reference theory and the self-consistent Ornstein-Zernike approximation are two liquid state theories that both furnish a largely satisfactory description of the critical region as well as phase coexistence and the equation of state in general. Furthermore, there are a number of similarities that suggest the possibility of a unification of both theories. As a first step towards this goal, we consider the problem of combining the lowest order gamma expansion result for the incorporation of a Fourier component of the interaction with the requirement of consistency between internal and free energies, leaving aside the compressibility relation. For simplicity, we restrict ourselves to a simplified lattice gas that is expected to display the same qualitative behavior as more elaborate models. It turns out that the analytically tractable mean spherical approximation is a solution to this problem, as are several of its generalizations. Analysis of the characteristic equations shows the potential for a practical scheme and yields necessary conditions that any closure to the Ornstein-Zernike relation must fulfill for the consistency problem to be well posed and to have a unique differentiable solution. These criteria are expected to remain valid for more general discrete and continuous systems, even if consistency with the compressibility route is also enforced where possible explicit solutions will require numerical evaluations.

Coherent states field theory in supramolecular polymer physics

NASA Astrophysics Data System (ADS)

Fredrickson, Glenn H.; Delaney, Kris T.

2018-05-01

In 1970, Edwards and Freed presented an elegant representation of interacting branched polymers that resembles the coherent states (CS) formulation of second-quantized field theory. This CS polymer field theory has been largely overlooked during the intervening period in favor of more conventional "auxiliary field" (AF) interacting polymer representations that form the basis of modern self-consistent field theory (SCFT) and field-theoretic simulation approaches. Here we argue that the CS representation provides a simpler and computationally more efficient framework than the AF approach for broad classes of reversibly bonding polymers encountered in supramolecular polymer science. The CS formalism is reviewed, initially for a simple homopolymer solution, and then extended to supramolecular polymers capable of forming reversible linkages and networks. In the context of the Edwards model of a non-reacting homopolymer solution and one and two-component models of telechelic reacting polymers, we discuss the structure of CS mean-field theory, including the equivalence to SCFT, and show how weak-amplitude expansions (random phase approximations) can be readily developed without explicit enumeration of all reaction products in a mixture. We further illustrate how to analyze CS field theories beyond SCFT at the level of Gaussian field fluctuations and provide a perspective on direct numerical simulations using a recently developed complex Langevin technique.

Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.

PubMed

Di Remigio, Roberto; Beerepoot, Maarten T P; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca

2016-12-21

The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended formulation of self-consistent field (SCF) response theory for a molecular solute coupled to a polarizable continuum model (PCM) description of the solvent. Our formulation relies on the open-ended, density matrix-based quasienergy formulation of SCF response theory of Thorvaldsen, et al., [J. Chem. Phys., 2008, 129, 214108] and the variational formulation of the PCM, as presented by Lipparini et al., [J. Chem. Phys., 2010, 133, 014106]. Within the PCM approach to solvation, the mutual solute-solvent polarization is represented by means of an apparent surface charge (ASC) spread over the molecular cavity defining the solute-solvent boundary. In the variational formulation, the ASC is an independent, variational degree of freedom. This allows us to formulate response theory for molecular solutes in the fixed-cavity approximation up to arbitrary order and with arbitrary perturbation operators. For electric dipole perturbations, pole and residue analyses of the response functions naturally lead to the identification of excitation energies and transition moments. We document the implementation of this approach in the Dalton program package using a recently developed open-ended response code and the PCMSolver libraries and present results for one-, two-, three-, four- and five-photon absorption processes of three small molecules in solution.

A mean field approach to the Ising chain in a transverse magnetic field

NASA Astrophysics Data System (ADS)

Osácar, C.; Pacheco, A. F.

2017-07-01

We evaluate a mean field method to describe the properties of the ground state of the Ising chain in a transverse magnetic field. Specifically, a method of the Bethe-Peierls type is used by solving spin blocks with a self-consistency condition at the borders. The computations include the critical point for the phase transition, exponent of magnetisation and energy density. All results are obtained using basic quantum mechanics at an undergraduate level. The advantages and the limitations of the approach are emphasised.

A model study of tunneling conductance spectra of ferromagnetically ordered manganites

NASA Astrophysics Data System (ADS)

Panda, Saswati; Kar, J. K.; Rout, G. C.

2018-02-01

We report here the interplay of ferromagnetism (FM) and charge density wave (CDW) in manganese oxide systems through the study of tunneling conductance spectra. The model Hamiltonian consists of strong Heisenberg coupling in core t2g band electrons within mean-field approximation giving rise to ferromagnetism. Ferromagnetism is induced in the itinerant eg electrons due to Kubo-Ohata type double exchange (DE) interaction among the t2g and eg electrons. The charge ordering (CO) present in the eg band giving rise to CDW interaction is considered as the extra-mechanism to explain the colossal magnetoresistance (CMR) property of manganites. The magnetic and CDW order parameters are calculated using Zubarev's Green's function technique and solved self-consistently and numerically. The eg electron density of states (DOS) calculated from the imaginary part of the Green's function explains the experimentally observed tunneling conductance spectra. The DOS graph exhibits a parabolic gap near the Fermi energy as observed in tunneling conductance spectra experiments.

Salt dependence of compression normal forces of quenched polyelectrolyte brushes

NASA Astrophysics Data System (ADS)

Hernandez-Zapata, Ernesto; Tamashiro, Mario N.; Pincus, Philip A.

2001-03-01

We obtained mean-field expressions for the compression normal forces between two identical opposing quenched polyelectrolyte brushes in the presence of monovalent salt. The brush elasticity is modeled using the entropy of ideal Gaussian chains, while the entropy of the microions and the electrostatic contribution to the grand potential is obtained by solving the non-linear Poisson-Boltzmann equation for the system in contact with a salt reservoir. For the polyelectrolyte brush we considered both a uniformly charged slab as well as an inhomogeneous charge profile obtained using a self-consistent field theory. Using the Derjaguin approximation, we related the planar-geometry results to the realistic two-crossed cylinders experimental set up. Theoretical predictions are compared to experimental measurements(Marc Balastre's abstract, APS March 2001 Meeting.) of the salt dependence of the compression normal forces between two quenched polyelectrolyte brushes formed by the adsorption of diblock copolymers poly(tert-butyl styrene)-sodium poly(styrene sulfonate) [PtBs/NaPSS] onto an octadecyltriethoxysilane (OTE) hydrophobically modified mica, as well as onto bare mica.

Standard Galactic Field RR Lyrae. I. Optical to Mid-infrared Phased Photometry

NASA Astrophysics Data System (ADS)

Monson, Andrew J.; Beaton, Rachael L.; Scowcroft, Victoria; Freedman, Wendy L.; Madore, Barry F.; Rich, Jeffrey A.; Seibert, Mark; Kollmeier, Juna A.; Clementini, Gisella

2017-03-01

We present a multi-wavelength compilation of new and previously published photometry for 55 Galactic field RR Lyrae variables. Individual studies, spanning a time baseline of up to 30 years, are self-consistently phased to produce light curves in 10 photometric bands covering the wavelength range from 0.4 to 4.5 microns. Data smoothing via the GLOESS technique is described and applied to generate high-fidelity light curves, from which mean magnitudes, amplitudes, rise times, and times of minimum and maximum light are derived. 60,000 observations were acquired using the new robotic Three-hundred MilliMeter Telescope (TMMT), which was first deployed at the Carnegie Observatories in Pasadena, CA, and is now permanently installed and operating at Las Campanas Observatory in Chile. We provide a full description of the TMMT hardware, software, and data reduction pipeline. Archival photometry contributed approximately 31,000 observations. Photometric data are given in the standard Johnson UBV, Kron-Cousins {R}C{I}C, 2MASS JHK, and Spitzer [3.6] and [4.5] bandpasses.

Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine.

PubMed

Linares, Mathieu; Stafström, Sven; Rinkevicius, Zilvinas; Ågren, Hans; Norman, Patrick

2011-05-12

A presentation of the complex polarization propagator in the restricted open-shell self-consistent field approximation is given. It rests on a formulation of a resonant-convergent, first-order polarization propagator approach that makes it possible to directly calculate the X-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted X-ray spectra relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects. The method is applied to the calculation of the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine. Comparison is made between the spectra of the radicals and those of the corresponding cations and anions to assess the effect of the increase of electron charge in the frontier orbital. The method offers the possibility for unique assignment of symmetry-independent atoms. The overall excellent spectral agreement motivates the application of the method as a routine precise tool for analyzing X-ray absorption of large systems of technological interest.

Effect of exact Coulomb-exchange calculations on band-head spectra of odd-proton nuclei

NASA Astrophysics Data System (ADS)

Koh, Meng-Hock; Nurhafiza, Mohamad Nor

2017-10-01

Previous calculations of band-head energy spectra of odd-mass heavy nuclei in the Hartree-Fock-plus-Bardeen-Cooper-Schrieffer (HF-BCS) framework showed that the agreement with data is better for odd-neutron as compared to odd-proton nuclei. The reason for a poorer agreement with data for the latter have been ascribed to the possible usage of the Slater approximation in calculating the Coulomb-exchange term. In this work, we report the effect of exact Coulomb-exchange calculations on band-head energy spectra of two odd-proton nuclei (namely 237Np and 241Am) as compared to the results obtained using the Slater approximation. We performed self-consistent blocking calculations while taking the breaking of time-reversal symmetry at the mean-field level into account due to the unpaired nucleon. The SkM* and SIII parametrizations of the Skyrme interaction have been employed to approximate the effective nucleon-nucleon interaction while a seniority force is used for the pairing channel. Contrary to what was expected, our preliminary results show no improvement on the band-head spectra as compared to data when the Coulomb-exchange term is calculated exactly.

Two-dimensional Anderson-Hubbard model in the DMFT + {Sigma} approximation

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

Kuchinskii, E. Z., E-mail: kuchinsk@iep.uran.ru; Kuleeva, N. A.; Nekrasov, I. A.

The density of states, the dynamic (optical) conductivity, and the phase diagram of the paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean field theory (DMFT + {Sigma} approximation). Strong correlations are accounted by the DMFT, while disorder is taken into account via the appropriate generalization of the self-consistent theory of localization. We consider the two-dimensional system with the rectangular 'bare' density of states (DOS). The DMFT effective single-impurity problem is solved by numerical renormalization group (NRG). The 'correlated metal,' Mott insulator, and correlated Anderson insulator phases are identified from the evolution ofmore » the density of states, optical conductivity, and localization length, demonstrating both Mott-Hubbard and Anderson metal-insulator transitions in two-dimensional systems of finite size, allowing us to construct the complete zero-temperature phase diagram of the paramagnetic Anderson-Hubbard model. The localization length in our approximation is practically independent of the strength of Hubbard correlations. But the divergence of the localization length in a finite-size two-dimensional system at small disorder signifies the existence of an effective Anderson transition.« less

Charged plate in asymmetric electrolytes: One-loop renormalization of surface charge density and Debye length due to ionic correlations.

PubMed

Ding, Mingnan; Lu, Bing-Sui; Xing, Xiangjun

2016-10-01

Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m:-n electrolyte. A perturbation series is developed in terms of g=4πκb, where band1/κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m≠n), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

Equation of state of the one- and three-dimensional Bose-Bose gases

NASA Astrophysics Data System (ADS)

Chiquillo, Emerson

2018-06-01

We calculate the equation of state of Bose-Bose gases in one and three dimensions in the framework of an effective quantum field theory. The beyond-mean-field approximation at zero temperature and the one-loop finite-temperature results are obtained performing functional integration on a local effective action. The ultraviolet divergent zero-point quantum fluctuations are removed by means of dimensional regularization. We derive the nonlinear Schrödinger equation to describe one- and three-dimensional Bose-Bose mixtures and solve it analytically in the one-dimensional scenario. This equation supports self-trapped brightlike solitonic droplets and self-trapped darklike solitons. At low temperature, we also find that the pressure and the number of particles of symmetric quantum droplets have a nontrivial dependence on the chemical potential and the difference between the intra- and the interspecies coupling constants.

Role of switching-on and -off effects in the vacuum instability

NASA Astrophysics Data System (ADS)

Adorno, T. C.; Ferreira, R.; Gavrilov, S. P.; Gitman, D. M.

2018-04-01

We find exact differential mean numbers of fermions and bosons created from the vacuum due to a composite electric field of special configuration. This configuration imitates a finite switching-on and -off regime and consists of fields that switch on exponentially from the infinitely remote past, remains constant during a certain interval T and switch off exponentially to the infinitely remote future. We show that calculations in the slowly varying field approximation are completely predictable in the framework of a locally constant field approximation. Beyond the slowly varying field approximation, we study effects of fast switching on and off in a number of cases when the size of the dimensionless parameter eET is either close or exceeds the threshold value that determines the transition from a regime sensitive to on-off parameters to the slowly varying regime for which these effects are secondary.

Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

2015-03-01

Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

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

Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com

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.more » 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.« less

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Mean-field approximation for spacing distribution functions in classical systems

NASA Astrophysics Data System (ADS)

González, Diego Luis; Pimpinelli, Alberto; Einstein, T. L.

2012-01-01

We propose a mean-field method to calculate approximately the spacing distribution functions p(n)(s) in one-dimensional classical many-particle systems. We compare our method with two other commonly used methods, the independent interval approximation and the extended Wigner surmise. In our mean-field approach, p(n)(s) is calculated from a set of Langevin equations, which are decoupled by using a mean-field approximation. We find that in spite of its simplicity, the mean-field approximation provides good results in several systems. We offer many examples illustrating that the three previously mentioned methods give a reasonable description of the statistical behavior of the system. The physical interpretation of each method is also discussed.

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

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

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang

2015-12-21

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less

A Varifold Approach to Surface Approximation

NASA Astrophysics Data System (ADS)

Buet, Blanche; Leonardi, Gian Paolo; Masnou, Simon

2017-11-01

We show that the theory of varifolds can be suitably enriched to open the way to applications in the field of discrete and computational geometry. Using appropriate regularizations of the mass and of the first variation of a varifold we introduce the notion of approximate mean curvature and show various convergence results that hold, in particular, for sequences of discrete varifolds associated with point clouds or pixel/voxel-type discretizations of d-surfaces in the Euclidean n-space, without restrictions on dimension and codimension. The variational nature of the approach also allows us to consider surfaces with singularities, and in that case the approximate mean curvature is consistent with the generalized mean curvature of the limit surface. A series of numerical tests are provided in order to illustrate the effectiveness and generality of the method.

Model of chiral spin liquids with Abelian and non-Abelian topological phases

NASA Astrophysics Data System (ADS)

Chen, Jyong-Hao; Mudry, Christopher; Chamon, Claudio; Tsvelik, A. M.

2017-12-01

We present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, the Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.

One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

2010-12-01

We study analytically and numerically a one-dimensional model of interacting line defects (steps) fluctuating on a vicinal crystal. Our goal is to formulate and validate analytical techniques for approximately solving systems of coupled nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. In our analytical approach, the starting point is the Burton-Cabrera-Frank (BCF) model by which step motion is driven by diffusion of adsorbed atoms on terraces and atom attachment-detachment at steps. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. By including Gaussian white noise to the equations of motion for terrace widths, we formulate large systems of SDEs under different choices of diffusion coefficients for the noise. We simplify this description via (i) perturbation theory and linearization of the step interactions and, alternatively, (ii) a mean-field (MF) approximation whereby widths of adjacent terraces are replaced by a self-consistent field but nonlinearities in step interactions are retained. We derive simplified formulas for the time-dependent terrace-width distribution (TWD) and its steady-state limit. Our MF analytical predictions for the TWD compare favorably with kinetic Monte Carlo simulations under the addition of a suitably conservative white noise in the BCF equations.

Mean-field approximation for spacing distribution functions in classical systems.

PubMed

González, Diego Luis; Pimpinelli, Alberto; Einstein, T L

2012-01-01

We propose a mean-field method to calculate approximately the spacing distribution functions p((n))(s) in one-dimensional classical many-particle systems. We compare our method with two other commonly used methods, the independent interval approximation and the extended Wigner surmise. In our mean-field approach, p((n))(s) is calculated from a set of Langevin equations, which are decoupled by using a mean-field approximation. We find that in spite of its simplicity, the mean-field approximation provides good results in several systems. We offer many examples illustrating that the three previously mentioned methods give a reasonable description of the statistical behavior of the system. The physical interpretation of each method is also discussed. © 2012 American Physical Society

Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

NASA Astrophysics Data System (ADS)

Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

2015-03-01

Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

Metallic lithium by quantum Monte Carlo

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

Sugiyama, G.; Zerah, G.; Alder, B.J.

Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effectsmore » are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.« less

The Dynamical Mean Field Study of Competition between Ferromagnetism and Disorder in Ferromagnetic Semiconductors

NASA Astrophysics Data System (ADS)

Aryanpour, Karan

2003-03-01

We employ the Dynamical Mean Field Approximation (DMFA) to study the Janko-Zarand model [1] for the combination of large spin-orbit coupling and spatial disorder effects in GaAs doped with Mn. In this model the electronic dispersion and the spin-orbit coupling are simultaneously diagonalized and therefore, the Hamiltonian for the pure system takes a surprisingly simple form. The price for this simplicity is that the quantization axis for the spin must be rotated along the direction of momentum. This chiral basis greatly complicates the form of the hole-impurity interaction at a single site i. In the DMFA, since all the crossing Feynman diagrams for the hole-impurity interaction vanish, the problem simplifies to the local diagrams for the holes scattering off of a single Mn impurity site only. The diagrammatics for the self-energy reduces to the local Green functions and potentials in the non-chiral basis in which they have very simple forms. We first calculate the initial green function G(k) in the chiral basis and then rotate G(k) back into the non chiral basis and coarse grain it over all the k momenta. The hole-impurity interaction is greatly simplified in the non-chiral basis and can be averaged over all the spin configurations and orientations of the Mn atoms on the lattice.The self energy may be extracted from the averaged Green function, and used to recalculate the initial cluster Green function, etc. completing the DMFA self-consistent loop. We intend to calculate the spin and charge transport coefficients, and spectra such as the AC susceptibility and the ARPES which may be directly compared with experiment. [1] Phys. Rev. Lett.89,047201/1-4 (2002)

Self-consistent approximation beyond the CPA: Part II

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

Kaplan, T.; Gray, L.J.

1981-08-01

In Part I, Professor Leath has described the substantial efforts to generalize the CPA. In this second part, a particular self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl is described. This approximation is applicable to diagonal, off-diagonal and environmental disorder, includes cluster scattering, and yields a translationally invariant and analytic (Herglotz) average Green's function. Furthermore Gray and Kaplan have shown that an approximation for alloys with short-range order can be constructed from this theory.

Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites.

PubMed

Franchini, C; Kováčik, R; Marsman, M; Murthy, S Sathyanarayana; He, J; Ederer, C; Kresse, G

2012-06-13

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e(g) states of the prototypical Jahn-Teller magnetic perovskite LaMnO(3) at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e(g) tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise 'noninteracting' TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.

Colored-noise-induced discontinuous transitions in symbiotic ecosystems

NASA Astrophysics Data System (ADS)

Mankin, Romi; Sauga, Ako; Ainsaar, Ain; Haljas, Astrid; Paunel, Kristiina

2004-06-01

A symbiotic ecosystem is studied by means of the Lotka-Volterra stochastic model, using the generalized Verhulst self-regulation. The effect of fluctuating environment on the carrying capacity of a population is taken into account as dichotomous noise. The study is a follow-up of our investigation of symbiotic ecosystems subjected to three-level (trichotomous) noise [

Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.

PubMed

Lee, Dominic J

2014-06-01

In this paper we consider a physical system in which two DNA molecules braid about each other. The distance between the two molecular ends, on either side of the braid, is held at a distance much larger than supercoiling radius of the braid. The system is subjected to an external pulling force, and a moment that induces the braiding. In a model, developed for understanding such a system, we assume that each molecule can be divided into a braided and unbraided section. We also suppose that the DNA is nicked so that there is no constraint of the individual linking numbers of the molecules. Included in the model are steric and electrostatic interactions, thermal fluctuations of the braided and unbraided sections of the molecule, as well as the constraint on the braid linking (catenation) number. We compare two approximations used in estimating the free energy of the braided section. One is where the amplitude of undulations of one molecule with respect to the other is determined only by steric interactions. The other is a self-consistent determination of the mean-squared amplitude of these undulations. In this second approximation electrostatics should play an important role in determining this quantity, as suggested by physical arguments. We see that if the electrostatic interaction is sufficiently large there are indeed notable differences between the two approximations. We go on to test the self-consistent approximation-included in the full model-against experimental data for such a system, and we find good agreement. However, there seems to be a slight left-right-handed braid asymmetry in some of the experimental results. We discuss what might be the origin of this small asymmetry.

Polymers at interfaces and in colloidal dispersions.

PubMed

Fleer, Gerard J

2010-09-15

This review is an extended version of the Overbeek lecture 2009, given at the occasion of the 23rd Conference of ECIS (European Colloid and Interface Society) in Antalya, where I received the fifth Overbeek Gold Medal awarded by ECIS. I first summarize the basics of numerical SF-SCF: the Scheutjens-Fleer version of Self-Consistent-Field theory for inhomogeneous systems, including polymer adsorption and depletion. The conformational statistics are taken from the (non-SCF) DiMarzio-Rubin lattice model for homopolymer adsorption, which enumerates the conformational details exactly by a discrete propagator for the endpoint distribution but does not account for polymer-solvent interaction and for the volume-filling constraint. SF-SCF corrects for this by adjusting the field such that it becomes self-consistent. The model can be generalized to more complex systems: polydispersity, brushes, random and block copolymers, polyelectrolytes, branching, surfactants, micelles, membranes, vesicles, wetting, etc. On a mean-field level the results are exact; the disadvantage is that only numerical data are obtained. Extensions to excluded-volume polymers are in progress. Analytical approximations for simple systems are based upon solving the Edwards diffusion equation. This equation is the continuum variant of the lattice propagator, but ignores the finite segment size (analogous to the Poisson-Boltzmann equation without a Stern layer). By using the discrete propagator for segments next to the surface as the boundary condition in the continuum model, the finite segment size can be introduced into the continuum description, like the ion size in the Stern-Poisson-Boltzmann model. In most cases a ground-state approximation is needed to find analytical solutions. In this way realistic analytical approximations for simple cases can be found, including depletion effects that occur in mixtures of colloids plus non-adsorbing polymers. In the final part of this review I discuss a generalization of the free-volume theory (FVT) for the phase behavior of colloids and non-adsorbing polymer. In FVT the polymer is considered to be ideal: the osmotic pressure Pi follows the Van 't Hoff law, the depletion thickness delta equals the radius of gyration. This restricts the validity of FVT to the so-called colloid limit (polymer much smaller than the colloids). We have been able to find simple analytical approximations for Pi and delta which account for non-ideality and include established results for the semidilute limit. So we could generalize FVT to GFVT, and can now also describe the so-called protein limit (polymer larger than the 'protein-like' colloids), where the binodal polymer concentrations scale in a simple way with the polymer/colloid size ratio. For an intermediate case (polymer size approximately colloid size) we could give a quantitative description of careful experimental data. Copyright 2010 Elsevier B.V. All rights reserved.

Two-dimensional self-organization of an ordered Au silicide nanowire network on a Si(110)-16 x 2 surface.

PubMed

Hong, Ie-Hong; Yen, Shang-Chieh; Lin, Fu-Shiang

2009-08-17

A well-ordered two-dimensional (2D) network consisting of two crossed Au silicide nanowire (NW) arrays is self-organized on a Si(110)-16 x 2 surface by the direct-current heating of approximately 1.5 monolayers of Au on the surface at 1100 K. Such a highly regular crossbar nanomesh exhibits both a perfect long-range spatial order and a high integration density over a mesoscopic area, and these two self-ordering crossed arrays of parallel-aligned NWs have distinctly different sizes and conductivities. NWs are fabricated with widths and pitches as small as approximately 2 and approximately 5 nm, respectively. The difference in the conductivities of two crossed-NW arrays opens up the possibility for their utilization in nanodevices of crossbar architecture. Scanning tunneling microscopy/spectroscopy studies show that the 2D self-organization of this perfect Au silicide nanomesh can be achieved through two different directional electromigrations of Au silicide NWs along different orientations of two nonorthogonal 16 x 2 domains, which are driven by the electrical field of direct-current heating. Prospects for this Au silicide nanomesh are also discussed.

A self-consistent treatment of a fluid in an external potential

NASA Astrophysics Data System (ADS)

Boudh-Hir, M.-E.

A simple fluid of particles near a repulsive structureless wall can be approximated by an identical fluid interacting with an ideal wall. The expansion in powers of the Andersen-Weeks-Chandler (AWC) blip function is used. Lado's criterion, which permits a self-consistent approximation, is extended to the surface case.

Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

PubMed

Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

2017-07-01

Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Wave fluctuations in the system with some Yang-Mills condensates

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

Prokhorov, G., E-mail: zhoraprox@yandex.ru; Pasechnik, R., E-mail: Roman.Pasechnik@thep.lu.se; Vereshkov, G., E-mail: gveresh@gmail.com

2016-12-15

Self-consistent dynamics of non-homogeneous fluctuations and homogeneous and isotropic condensate of Yang–Mills fields was investigated in zero, linear and quasilinear approximations over the wave modes in the framework of N = 4 supersymmetric model in Hamilton gauge in quasiclassical theory. The models with SU(2), SU(3) and SU(4) gauge groups were considered. Particle production effect and effect of generation of longitudinal oscillations were obtained.

Momentum-space cluster dual-fermion method

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Terletska, Hanna; Gull, Emanuel

2018-03-01

Recent years have seen the development of two types of nonlocal extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range momentum-dependent correlations nonperturbatively. On the other hand, diagrammatic extensions, such as the dual-fermion theory, recover long-ranged corrections perturbatively. The correct treatment of both strong short-ranged and weak long-ranged correlations within the same framework is therefore expected to lead to a quick convergence of results, and offers the potential of obtaining smooth self-energies in nonperturbative regimes of phase space. In this paper, we present an exact cluster dual-fermion method based on an expansion around the dynamical cluster approximation. Unlike previous formulations, our method does not employ a coarse-graining approximation to the interaction, which we show to be the leading source of error at high temperature, and converges to the exact result independently of the size of the underlying cluster. We illustrate the power of the method with results for the second-order cluster dual-fermion approximation to the single-particle self-energies and double occupancies.

Persistence and failure of mean-field approximations adapted to a class of systems of delay-coupled excitable units

NASA Astrophysics Data System (ADS)

Franović, Igor; Todorović, Kristina; Vasović, Nebojša; Burić, Nikola

2014-02-01

We consider the approximations behind the typical mean-field model derived for a class of systems made up of type II excitable units influenced by noise and coupling delays. The formulation of the two approximations, referred to as the Gaussian and the quasi-independence approximation, as well as the fashion in which their validity is verified, are adapted to reflect the essential properties of the underlying system. It is demonstrated that the failure of the mean-field model associated with the breakdown of the quasi-independence approximation can be predicted by the noise-induced bistability in the dynamics of the mean-field system. As for the Gaussian approximation, its violation is related to the increase of noise intensity, but the actual condition for failure can be cast in qualitative, rather than quantitative terms. We also discuss how the fulfillment of the mean-field approximations affects the statistics of the first return times for the local and global variables, further exploring the link between the fulfillment of the quasi-independence approximation and certain forms of synchronization between the individual units.

Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.

2016-08-01

Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

An efficient variational method to study the denaturation of DNA induced by superhelical stress

NASA Astrophysics Data System (ADS)

Jost, Daniel; Everaers, Ralf

2010-03-01

Many fundamental biological processes, like transcription or replication, need the opening of the double-stranded DNA. One common way to control the local denaturation is to impose superhelical stress to the DNA using protein machineries. To describe superhelical effect for circular molecules, Benham introduced a model where the standard thermodynamic description of base-pairing is coupled with torsional stress energetics. Here, we introduce an efficient mean-field approximation of the Benham model. Our self-consistent solution is confident and computationally-fast, compared to the full treatment of the model. In particular, our formulation allows to compute the probability of bubble formation for given length and position along the sequence. Evolution of this probability as a function of the superhelical stress could inform us on the ability for organisms to control the strength of superhelicity acting on their genomes.

Reprint of "Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)"

NASA Astrophysics Data System (ADS)

Prada, Stefano; Giordano, Livia; Pacchioni, Gianfranco; Goniakowski, Jacek

2017-02-01

We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1-4 ML thickness range.

Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)

NASA Astrophysics Data System (ADS)

Prada, Stefano; Giordano, Livia; Pacchioni, Gianfranco; Goniakowski, Jacek

2016-12-01

We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1-4 ML thickness range.

Electrorheological suspensions of laponite in oil: rheometry studies.

PubMed

Parmar, K P S; Méheust, Y; Schjelderupsen, Børge; Fossum, J O

2008-03-04

We have studied the effect of an external direct current (DC) electric field ( approximately 1 kV/mm) on the rheological properties of colloidal suspensions consisting of aggregates of laponite particles in a silicone oil. Microscopy observations show that, under application of an electric field greater than a triggering electric field Ec approximately 0.6 kV/mm, laponite aggregates assemble into chain- and/or columnlike structures in the oil. Without an applied electric field, the steady-state shear behavior of such suspensions is Newtonian-like. Under application of an electric field larger than Ec, it changes dramatically as a result of the changes in the microstructure: a significant yield stress is measured, and under continuous shear the fluid is shear-thinning. The rheological properties, in particular the dynamic and static shear stress, were studied as a function of particle volume fraction for various strengths (including null) of the applied electric field. The flow curves at constant shear rate can be scaled with respect to both the particle fraction and electric field strength onto a master curve. This scaling is consistent with simple scaling arguments. The shape of the master curve accounts for the system's complexity; it approaches a standard power-law model at high Mason numbers. Both dynamic and static yield stresses are observed to depend on the particle fraction Phi and electric field E as PhibetaEalpha, with alpha approximately 1.85 and beta approximately 1 and 1.70 for the dynamic and static yield stresses, respectively. The yield stress was also determined as the critical stress at which there occurs a bifurcation in the rheological behavior of suspensions that are submitted to a constant shear stress; a scaling law with alpha approximately 1.84 and beta approximately 1.70 was obtained. The effectiveness of the latter technique confirms that such electrorheological (ER) fluids can be studied in the framework of thixotropic fluids. The method is very reproducible; we suggest that it could be used routinely for studying ER fluids. The measured overall yield stress behavior of the suspensions may be explained in terms of standard conduction models for electrorheological systems. Interesting prospects include using such systems for guided self-assembly of clay nanoparticles.

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

Deterministic Mean-Field Ensemble Kalman Filtering

DOE PAGES

Law, Kody J. H.; Tembine, Hamidou; Tempone, Raul

2016-05-03

The proof of convergence of the standard ensemble Kalman filter (EnKF) from Le Gland, Monbet, and Tran [Large sample asymptotics for the ensemble Kalman filter, in The Oxford Handbook of Nonlinear Filtering, Oxford University Press, Oxford, UK, 2011, pp. 598--631] is extended to non-Gaussian state-space models. In this paper, a density-based deterministic approximation of the mean-field limit EnKF (DMFEnKF) is proposed, consisting of a PDE solver and a quadrature rule. Given a certain minimal order of convergence κ between the two, this extends to the deterministic filter approximation, which is therefore asymptotically superior to standard EnKF for dimension d

Deterministic Mean-Field Ensemble Kalman Filtering

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

Law, Kody J. H.; Tembine, Hamidou; Tempone, Raul

The proof of convergence of the standard ensemble Kalman filter (EnKF) from Le Gland, Monbet, and Tran [Large sample asymptotics for the ensemble Kalman filter, in The Oxford Handbook of Nonlinear Filtering, Oxford University Press, Oxford, UK, 2011, pp. 598--631] is extended to non-Gaussian state-space models. In this paper, a density-based deterministic approximation of the mean-field limit EnKF (DMFEnKF) is proposed, consisting of a PDE solver and a quadrature rule. Given a certain minimal order of convergence κ between the two, this extends to the deterministic filter approximation, which is therefore asymptotically superior to standard EnKF for dimension d

Quantum confined stark effect on the binding energy of exciton in type II quantum heterostructure

NASA Astrophysics Data System (ADS)

Suseel, Rahul K.; Mathew, Vincent

2018-05-01

In this work, we have investigated the effect of external electric field on the strongly confined excitonic properties of CdTe/CdSe/CdTe/CdSe type-II quantum dot heterostructures. Within the effective mass approximation, we solved the Poisson-Schrodinger equations of the exciton in nanostructure using relaxation method in a self-consistent iterative manner. We changed both the external electric field and core radius of the quantum dot, to study the behavior of binding energy of exciton. Our studies show that the external electric field destroys the positional flipped state of exciton by modifying the confining potentials of electron and hole.

Numerical Simulations of Dynamical Mass Transfer in Binaries

NASA Astrophysics Data System (ADS)

Motl, P. M.; Frank, J.; Tohline, J. E.

1999-05-01

We will present results from our ongoing research project to simulate dynamically unstable mass transfer in near contact binaries with mass ratios different from one. We employ a fully three-dimensional self-consistent field technique to generate synchronously rotating polytropic binaries. With our self-consistent field code we can create equilibrium binaries where one component is, by radius, within about 99 of filling its Roche lobe for example. These initial configurations are evolved using a three-dimensional, Eulerian hydrodynamics code. We make no assumptions about the symmetry of the subsequent flow and the entire binary system is evolved self-consistently under the influence of its own gravitational potential. For a given mass ratio and polytropic index for the binary components, mass transfer via Roche lobe overflow can be predicted to be stable or unstable through simple theoretical arguments. The validity of the approximations made in the stability calculations are tested against our numerical simulations. We acknowledge support from the U.S. National Science Foundation through grants AST-9720771, AST-9528424, and DGE-9355007. This research has been supported, in part, by grants of high-performance computing time on NPACI facilities at the San Diego Supercomputer Center, the Texas Advanced Computing Center and through the PET program of the NAVOCEANO DoD Major Shared Resource Center in Stennis, MS.

Correlation-Induced Self-Doping in the Iron-Pnictide Superconductor Ba2Ti2Fe2As4O

NASA Astrophysics Data System (ADS)

Ma, J.-Z.; van Roekeghem, A.; Richard, P.; Liu, Z.-H.; Miao, H.; Zeng, L.-K.; Xu, N.; Shi, M.; Cao, C.; He, J.-B.; Chen, G.-F.; Sun, Y.-L.; Cao, G.-H.; Wang, S.-C.; Biermann, S.; Qian, T.; Ding, H.

2014-12-01

The electronic structure of the iron-based superconductor Ba2Ti2Fe2As4O (Tconset=23.5 K ) has been investigated by using angle-resolved photoemission spectroscopy and combined local density approximation and dynamical mean field theory calculations. The electronic states near the Fermi level are dominated by both the Fe 3 d and Ti 3 d orbitals, indicating that the spacer layers separating different FeAs layers are also metallic. By counting the enclosed volumes of the Fermi surface sheets, we observe a large self-doping effect; i.e., 0.25 electrons per unit cell are transferred from the FeAs layer to the Ti2As2O layer, leaving the FeAs layer in a hole-doped state. This exotic behavior is successfully reproduced by our dynamical mean field calculations, in which the self-doping effect is attributed to the electronic correlations in the 3 d shells. Our work provides an alternative route of effective doping without element substitution for iron-based superconductors.

Self consistent hydrodynamic description of the plasma wake field excitation induced by a relativistic charged-particle beam in an unmagnetized plasma

NASA Astrophysics Data System (ADS)

Jovanović, Dušan; Fedele, Renato; De Nicola, Sergio; Akhter, Tamina; Belić, Milivoj

2017-12-01

A self-consistent nonlinear hydrodynamic theory is presented of the propagation of a long and thin relativistic electron beam, for a typical plasma wake field acceleration configuration in an unmagnetized and overdense plasma. The random component of the trajectories of the beam particles as well as of their velocity spread is modelled by an anisotropic temperature, allowing the beam dynamics to be approximated as a 3D adiabatic expansion/compression. It is shown that even in the absence of the nonlinear plasma wake force, the localisation of the beam in the transverse direction can be achieved owing to the nonlinearity associated with the adiabatic compression/rarefaction and a coherent stationary state is constructed. Numerical calculations reveal the possibility of the beam focussing and defocussing, but the lifetime of the beam can be significantly extended by the appropriate adjustments, so that transverse oscillations are observed, similar to those predicted within the thermal wave and Vlasov kinetic models.

Telescopic multi-resolution augmented reality

NASA Astrophysics Data System (ADS)

Jenkins, Jeffrey; Frenchi, Christopher; Szu, Harold

2014-05-01

To ensure a self-consistent scaling approximation, the underlying microscopic fluctuation components can naturally influence macroscopic means, which may give rise to emergent observable phenomena. In this paper, we describe a consistent macroscopic (cm-scale), mesoscopic (micron-scale), and microscopic (nano-scale) approach to introduce Telescopic Multi-Resolution (TMR) into current Augmented Reality (AR) visualization technology. We propose to couple TMR-AR by introducing an energy-matter interaction engine framework that is based on known Physics, Biology, Chemistry principles. An immediate payoff of TMR-AR is a self-consistent approximation of the interaction between microscopic observables and their direct effect on the macroscopic system that is driven by real-world measurements. Such an interdisciplinary approach enables us to achieve more than multiple scale, telescopic visualization of real and virtual information but also conducting thought experiments through AR. As a result of the consistency, this framework allows us to explore a large dimensionality parameter space of measured and unmeasured regions. Towards this direction, we explore how to build learnable libraries of biological, physical, and chemical mechanisms. Fusing analytical sensors with TMR-AR libraries provides a robust framework to optimize testing and evaluation through data-driven or virtual synthetic simulations. Visualizing mechanisms of interactions requires identification of observable image features that can indicate the presence of information in multiple spatial and temporal scales of analog data. The AR methodology was originally developed to enhance pilot-training as well as `make believe' entertainment industries in a user-friendly digital environment We believe TMR-AR can someday help us conduct thought experiments scientifically, to be pedagogically visualized in a zoom-in-and-out, consistent, multi-scale approximations.

Analytical model for the radio-frequency sheath

NASA Astrophysics Data System (ADS)

Czarnetzki, Uwe

2013-12-01

A simple analytical model for the planar radio-frequency (rf) sheath in capacitive discharges is developed that is based on the assumptions of a step profile for the electron front, charge exchange collisions with constant cross sections, negligible ionization within the sheath, and negligible ion dynamics. The continuity, momentum conservation, and Poisson equations are combined in a single integro-differential equation for the square of the ion drift velocity, the so called sheath equation. Starting from the kinetic Boltzmann equation, special attention is paid to the derivation and the validity of the approximate fluid equation for momentum balance. The integrals in the sheath equation appear in the screening function which considers the relative contribution of the temporal mean of the electron density to the space charge in the sheath. It is shown that the screening function is quite insensitive to variations of the effective sheath parameters. The two parameters defining the solution are the ratios of the maximum sheath extension to the ion mean free path and the Debye length, respectively. A simple general analytic expression for the screening function is introduced. By means of this expression approximate analytical solutions are obtained for the collisionless as well as the highly collisional case that compare well with the exact numerical solution. A simple transition formula allows application to all degrees of collisionality. In addition, the solutions are used to calculate all static and dynamic quantities of the sheath, e.g., the ion density, fields, and currents. Further, the rf Child-Langmuir laws for the collisionless as well as the collisional case are derived. An essential part of the model is the a priori knowledge of the wave form of the sheath voltage. This wave form is derived on the basis of a cubic charge-voltage relation for individual sheaths, considering both sheaths and the self-consistent self-bias in a discharge with arbitrary symmetry. The externally applied rf voltage is assumed to be sinusoidal, although the model can be extended to arbitrary wave forms, e.g., for dual-frequency discharges. The model calculates explicitly the cubic correction parameter in the charge-voltage relation for the case of highly asymmetric discharges. It is shown that the cubic correction is generally moderate but more pronounced in the collisionless case. The analytical results are compared to experimental data from the literature obtained by laser electric field measurements of the mean and dynamic fields in the capacitive sheath for various gases and pressures. Very good agreement is found throughout.

Analytical model for the radio-frequency sheath.

PubMed

Czarnetzki, Uwe

2013-12-01

A simple analytical model for the planar radio-frequency (rf) sheath in capacitive discharges is developed that is based on the assumptions of a step profile for the electron front, charge exchange collisions with constant cross sections, negligible ionization within the sheath, and negligible ion dynamics. The continuity, momentum conservation, and Poisson equations are combined in a single integro-differential equation for the square of the ion drift velocity, the so called sheath equation. Starting from the kinetic Boltzmann equation, special attention is paid to the derivation and the validity of the approximate fluid equation for momentum balance. The integrals in the sheath equation appear in the screening function which considers the relative contribution of the temporal mean of the electron density to the space charge in the sheath. It is shown that the screening function is quite insensitive to variations of the effective sheath parameters. The two parameters defining the solution are the ratios of the maximum sheath extension to the ion mean free path and the Debye length, respectively. A simple general analytic expression for the screening function is introduced. By means of this expression approximate analytical solutions are obtained for the collisionless as well as the highly collisional case that compare well with the exact numerical solution. A simple transition formula allows application to all degrees of collisionality. In addition, the solutions are used to calculate all static and dynamic quantities of the sheath, e.g., the ion density, fields, and currents. Further, the rf Child-Langmuir laws for the collisionless as well as the collisional case are derived. An essential part of the model is the a priori knowledge of the wave form of the sheath voltage. This wave form is derived on the basis of a cubic charge-voltage relation for individual sheaths, considering both sheaths and the self-consistent self-bias in a discharge with arbitrary symmetry. The externally applied rf voltage is assumed to be sinusoidal, although the model can be extended to arbitrary wave forms, e.g., for dual-frequency discharges. The model calculates explicitly the cubic correction parameter in the charge-voltage relation for the case of highly asymmetric discharges. It is shown that the cubic correction is generally moderate but more pronounced in the collisionless case. The analytical results are compared to experimental data from the literature obtained by laser electric field measurements of the mean and dynamic fields in the capacitive sheath for various gases and pressures. Very good agreement is found throughout.

Sign Switch of Gaussian Bending Modulus for Microemulsions: A Self-Consistent Field Analysis Exploring Scale Invariant Curvature Energies

NASA Astrophysics Data System (ADS)

Varadharajan, Ramanathan; Leermakers, Frans A. M.

2018-01-01

Bending rigidities of tensionless balanced liquid-liquid interfaces as occurring in microemulsions are predicted using self-consistent field theory for molecularly inhomogeneous systems. Considering geometries with scale invariant curvature energies gives unambiguous bending rigidities for systems with fixed chemical potentials: the minimal surface I m 3 m cubic phase is used to find the Gaussian bending rigidity κ ¯, and a torus with Willmore energy W =2 π2 allows for direct evaluation of the mean bending modulus κ . Consistent with this, the spherical droplet gives access to 2 κ +κ ¯. We observe that κ ¯ tends to be negative for strong segregation and positive for weak segregation, a finding which is instrumental for understanding phase transitions from a lamellar to a spongelike microemulsion. Invariably, κ remains positive and increases with increasing strength of segregation.

Model of chiral spin liquids with Abelian and non-Abelian topological phases

DOE PAGES

Chen, Jyong-Hao; Mudry, Christopher; Chamon, Claudio; ...

2017-12-15

In this article, we present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, themore » Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.« less

Model of chiral spin liquids with Abelian and non-Abelian topological phases

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

Chen, Jyong-Hao; Mudry, Christopher; Chamon, Claudio

In this article, we present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, themore » Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.« less

Potential of mean force for electrical conductivity of dense plasmas

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

Starrett, C. E.

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. The current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. Here, we present a new way to define this potential, drawing on ideas from classical fluid theory to define amore » potential of mean force. This new potential results in significantly improved agreement with experiments and bench-mark calculations, and includes all the aforementioned physics self-consistently.« less

Potential of mean force for electrical conductivity of dense plasmas

DOE PAGES

Starrett, C. E.

2017-09-28

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. The current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. Here, we present a new way to define this potential, drawing on ideas from classical fluid theory to define amore » potential of mean force. This new potential results in significantly improved agreement with experiments and bench-mark calculations, and includes all the aforementioned physics self-consistently.« less

Potential of mean force for electrical conductivity of dense plasmas

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2017-12-01

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. Current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. We present a new way to define this potential, drawing on ideas from classical fluid theory to define a potential of mean force. This new potential results in significantly improved agreement with experiments and bench-mark calculations, and includes all the aforementioned physics self-consistently.

Molecular-like hierarchical self-assembly of monolayers of mixtures of particles

PubMed Central

Singh, P.; Hossain, M.; Gurupatham, S. K.; Shah, K.; Amah, E.; Ju, D.; Janjua, M.; Nudurupati, S.; Fischer, I.

2014-01-01

We present a technique that uses an externally applied electric field to self-assemble monolayers of mixtures of particles into molecular-like hierarchical arrangements on fluid-liquid interfaces. The arrangements consist of composite particles (analogous to molecules) which are arranged in a pattern. The structure of a composite particle depends on factors such as the relative sizes of the particles and their polarizabilities, and the electric field intensity. If the particles sizes differ by a factor of two or more, the composite particle has a larger particle at its core and several smaller particles form a ring around it. The number of particles in the ring and the spacing between the composite particles depend on their polarizabilities and the electric field intensity. Approximately same sized particles form chains (analogous to polymeric molecules) in which positively and negatively polarized particles alternate. PMID:25510331

Fireball as the result of self-organization of an ensemble of diamagnetic electron-ion nanoparticles in molecular gas

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

Lopasov, V. P., E-mail: lopas@iao.ru

The conditions for dissipative self-organization of a fireball (FB) is a molecular gas by means of a regular correction of an elastic collision of water and nitrogen molecules by the field of a coherent bi-harmonic light wave (BLW) are presented. The BWL field is generated due to conversion of energy of a linear lightning discharge into light energy. A FB consists of two components: an ensemble of optically active diamagnetic electron-ion nanoparticles and a standing wave of elliptical polarization (SWEP). It is shown that the FB lifetime depends on the energies accumulated by nanoparticles and the SWEP field and onmore » the stability of self-oscillations of the energy between nanoparticles and SWEP.« less

Anharmonic phonon-phonon scattering modeling of three-dimensional atomistic transport: An efficient quantum treatment

NASA Astrophysics Data System (ADS)

Lee, Y.; Bescond, M.; Logoteta, D.; Cavassilas, N.; Lannoo, M.; Luisier, M.

2018-05-01

We propose an efficient method to quantum mechanically treat anharmonic interactions in the atomistic nonequilibrium Green's function simulation of phonon transport. We demonstrate that the so-called lowest-order approximation, implemented through a rescaling technique and analytically continued by means of the Padé approximants, can be used to accurately model third-order anharmonic effects. Although the paper focuses on a specific self-energy, the method is applicable to a very wide class of physical interactions. We apply this approach to the simulation of anharmonic phonon transport in realistic Si and Ge nanowires with uniform or discontinuous cross sections. The effect of increasing the temperature above 300 K is also investigated. In all the considered cases, we are able to obtain a good agreement with the routinely adopted self-consistent Born approximation, at a remarkably lower computational cost. In the more complicated case of high temperatures (≫300 K), we find that the first-order Richardson extrapolation applied to the sequence of the Padé approximants N -1 /N results in a significant acceleration of the convergence.

Mean-field studies of time reversal breaking states in super-heavy nuclei with the Gogny force

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

Robledo, L. M., E-mail: luis.robledo@uam.es

2015-10-15

Recent progress on the description of time reversal breaking (odd mass and multi-quasiparticle excitation) states in super-heavy nuclei within a mean field framework and using several flavors of the Gogny interaction is reported. The study includes ground and excited states in selected odd mass isotopes of nobelium and mendelevium as well as high K isomeric states in {sup 254}No. These are two and four-quasiparticle excitations that are treated in the same self-consistent HFB plus blocking framework as the odd mass states.

Quantum correlations and limit cycles in the driven-dissipative Heisenberg lattice

NASA Astrophysics Data System (ADS)

Owen, E. T.; Jin, J.; Rossini, D.; Fazio, R.; Hartmann, M. J.

2018-04-01

Driven-dissipative quantum many-body systems have attracted increasing interest in recent years as they lead to novel classes of quantum many-body phenomena. In particular, mean-field calculations predict limit cycle phases, slow oscillations instead of stationary states, in the long-time limit for a number of driven-dissipative quantum many-body systems. Using a cluster mean-field and a self-consistent Mori projector approach, we explore the persistence of such limit cycles as short range quantum correlations are taken into account in a driven-dissipative Heisenberg model.

The Landau-de Gennes approach revisited: A minimal self-consistent microscopic theory for spatially inhomogeneous nematic liquid crystals

NASA Astrophysics Data System (ADS)

Gârlea, Ioana C.; Mulder, Bela M.

2017-12-01

We design a novel microscopic mean-field theory of inhomogeneous nematic liquid crystals formulated entirely in terms of the tensor order parameter field. It combines the virtues of the Landau-de Gennes approach in allowing both the direction and magnitude of the local order to vary, with a self-consistent treatment of the local free-energy valid beyond the small order parameter limit. As a proof of principle, we apply this theory to the well-studied problem of a colloid dispersed in a nematic liquid crystal by including a tunable wall coupling term. For the two-dimensional case, we investigate the organization of the liquid crystal and the position of the point defects as a function of the strength of the coupling constant.

Self-consistent electrostatic simulations of reforming double layers in the downward current region of the aurora

NASA Astrophysics Data System (ADS)

Gunell, H.; Andersson, L.; De Keyser, J.; Mann, I.

2015-10-01

The plasma on a magnetic field line in the downward current region of the aurora is simulated using a Vlasov model. It is found that an electric field parallel to the magnetic fields is supported by a double layer moving toward higher altitude. The double layer accelerates electrons upward, and these electrons give rise to plasma waves and electron phase-space holes through beam-plasma interaction. The double layer is disrupted when reaching altitudes of 1-2 Earth radii where the Langmuir condition no longer can be satisfied due to the diminishing density of electrons coming up from the ionosphere. During the disruption the potential drop is in part carried by the electron holes. The disruption creates favourable conditions for double layer formation near the ionosphere and double layers form anew in that region. The process repeats itself with a period of approximately 1 min. This period is determined by how far the double layer can reach before being disrupted: a higher disruption altitude corresponds to a longer repetition period. The disruption altitude is, in turn, found to increase with ionospheric density and to decrease with total voltage. The current displays oscillations around a mean value. The period of the oscillations is the same as the recurrence period of the double layer formations. The oscillation amplitude increases with increasing voltage, whereas the mean value of the current is independent of voltage in the 100 to 800 V range covered by our simulations. Instead, the mean value of the current is determined by the electron density at the ionospheric boundary.

Nonequilibrium evolution of scalar fields in FRW cosmologies

NASA Astrophysics Data System (ADS)

Boyanovsky, D.; de Vega, H. J.; Holman, R.

1994-03-01

We derive the effective equations for the out of equilibrium time evolution of the order parameter and the fluctuations of a scalar field theory in spatially flat FRW cosmologies. The calculation is performed both to one loop and in a nonperturbative, self-consistent Hartree approximation. The method consists of evolving an initial functional thermal density matrix in time and is suitable for studying phase transitions out of equilibrium. The renormalization aspects are studied in detail and we find that the counterterms depend on the initial state. We investigate the high temperature expansion and show that it breaks down at long times. We also obtain the time evolution of the initial Boltzmann distribution functions, and argue that to one-loop order or in the Hartree approximation the time evolved state is a ``squeezed'' state. We illustrate the departure from thermal equilibrium by numerically studying the case of a free massive scalar field in de Sitter and radiation-dominated cosmologies. It is found that a suitably defined nonequilibrium entropy per mode increases linearly with comoving time in a de Sitter cosmology, whereas it is not a monotonically increasing function in the radiation-dominated case.

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.

PubMed

Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan

2015-03-05

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.

LEO high voltage solar array arcing response model, continuation 5

NASA Technical Reports Server (NTRS)

Metz, Roger N.

1989-01-01

The modeling of the Debye Approximation electron sheaths in the edge and strip geometries was completed. Electrostatic potentials in these sheaths were compared to NASCAP/LEO solutions for similar geometries. Velocity fields, charge densities and particle fluxes to the biased surfaces were calculated for all cases. The major conclusion to be drawn from the comparisons of our Debye Approximation calculations with NASCAP-LEO output is that, where comparable biased structures can be defined and sufficient resolution obtained, these results are in general agreement. Numerical models for the Child-Langmuir, high-voltage electron sheaths in the edge and strip geometries were constructed. Electrostatic potentials were calculated for several cases in each of both geometries. Velocity fields and particle fluxes were calculated. The self-consistent solution process was carried through one cycle and output electrostatic potentials compared to NASCAP-type input potentials.

An Improved Analytical Model of the Local Interstellar Magnetic Field: The Extension to Compressibility

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

Kleimann, Jens; Fichtner, Horst; Röken, Christian, E-mail: jk@tp4.rub.de, E-mail: hf@tp4.rub.de, E-mail: christian.roeken@mathematik.uni-regensburg.de

A previously published analytical magnetohydrodynamic model for the local interstellar magnetic field in the vicinity of the heliopause (Röken et al. 2015) is extended from incompressible to compressible, yet predominantly subsonic flow, considering both isothermal and adiabatic equations of state. Exact expressions and suitable approximations for the density and the flow velocity are derived and discussed. In addition to the stationary induction equation, these expressions also satisfy the momentum balance equation along stream lines. The practical usefulness of the corresponding, still exact, analytical magnetic field solution is assessed by comparing it quantitatively to results from a fully self-consistent magnetohydrodynamic simulationmore » of the interstellar magnetic field draping around the heliopause.« less

Predicting Statistical Response and Extreme Events in Uncertainty Quantification through Reduced-Order Models

NASA Astrophysics Data System (ADS)

Qi, D.; Majda, A.

2017-12-01

A low-dimensional reduced-order statistical closure model is developed for quantifying the uncertainty in statistical sensitivity and intermittency in principal model directions with largest variability in high-dimensional turbulent system and turbulent transport models. Imperfect model sensitivity is improved through a recent mathematical strategy for calibrating model errors in a training phase, where information theory and linear statistical response theory are combined in a systematic fashion to achieve the optimal model performance. The idea in the reduced-order method is from a self-consistent mathematical framework for general systems with quadratic nonlinearity, where crucial high-order statistics are approximated by a systematic model calibration procedure. Model efficiency is improved through additional damping and noise corrections to replace the expensive energy-conserving nonlinear interactions. Model errors due to the imperfect nonlinear approximation are corrected by tuning the model parameters using linear response theory with an information metric in a training phase before prediction. A statistical energy principle is adopted to introduce a global scaling factor in characterizing the higher-order moments in a consistent way to improve model sensitivity. Stringent models of barotropic and baroclinic turbulence are used to display the feasibility of the reduced-order methods. Principal statistical responses in mean and variance can be captured by the reduced-order models with accuracy and efficiency. Besides, the reduced-order models are also used to capture crucial passive tracer field that is advected by the baroclinic turbulent flow. It is demonstrated that crucial principal statistical quantities like the tracer spectrum and fat-tails in the tracer probability density functions in the most important large scales can be captured efficiently with accuracy using the reduced-order tracer model in various dynamical regimes of the flow field with distinct statistical structures.

Reliability and validity of the Turkish version of the situational self-efficacy scale for fruit and vegetable consumption in adolescents.

PubMed

Kadioglu, Hasibe; Erol, Saime; Ergun, Ayse

2015-01-01

The purpose of this research was to examine the psychometric properties of the Turkish version of the situational self-efficacy scale for vegetable and fruit consumption in adolescents. This was a methodological study. The study was conducted in four public secondary schools in Istanbul, Turkey. Subjects were 1586 adolescents. Content and construct validity were assessed to test the validity of the scale. The reliability was assessed in terms of internal consistency and test-retest reliability. For confirmatory factor analysis, χ(2) statistics plus other fit indices were used, including the goodness-of-fit index, the adjusted goodness-of-fit index, the nonnormed fit index, the comparative fit index, the standardized root mean residual, and the root mean square error of approximation. Pearson's correlation was used for test-retest reliability and item total correlation. The internal consistency was assessed by using Cronbach α. Confirmatory factor analysis strongly supported the three-component structure representing positive social situations (α = .81), negative effect situations (α = .93), and difficult situations (α = .78). Psychometric analyses of the Turkish version of the situational self-efficacy scale indicate high reliability and good content and construct validity. Researchers and health professionals will find it useful to employ the Turkish situational self-efficacy scale in evaluating situational self-efficacy for fruit and vegetable consumption in Turkish adolescents.

Geometric integration in Born-Oppenheimer molecular dynamics.

PubMed

Odell, Anders; Delin, Anna; Johansson, Börje; Cawkwell, Marc J; Niklasson, Anders M N

2011-12-14

Geometric integration schemes for extended Lagrangian self-consistent Born-Oppenheimer molecular dynamics, including a weak dissipation to remove numerical noise, are developed and analyzed. The extended Lagrangian framework enables the geometric integration of both the nuclear and electronic degrees of freedom. This provides highly efficient simulations that are stable and energy conserving even under incomplete and approximate self-consistent field (SCF) convergence. We investigate three different geometric integration schemes: (1) regular time reversible Verlet, (2) second order optimal symplectic, and (3) third order optimal symplectic. We look at energy conservation, accuracy, and stability as a function of dissipation, integration time step, and SCF convergence. We find that the inclusion of dissipation in the symplectic integration methods gives an efficient damping of numerical noise or perturbations that otherwise may accumulate from finite arithmetics in a perfect reversible dynamics. © 2011 American Institute of Physics

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

NASA Astrophysics Data System (ADS)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-01

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

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

PubMed

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-14

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

γ-decay of {}_{8}^{16}{{\\rm{O}}}_{8}\\,{and}\\,{}_{7}^{16}{{\\rm{N}}}_{9} in proton-neutron Tamm-Dancoff and random phase approximations with optimized surface δ interaction

NASA Astrophysics Data System (ADS)

Pahlavani, M. R.; Firoozi, B.

2016-09-01

γ-ray transitions from excited states of {}16{{N}} and {}16{{O}} isomers that appear in the γ spectrum of the {}616{{{C}}}10\\to {}716{{{N}}}9\\to {}816{{{O}}}8 beta decay chain are investigated. The theoretical approach used in this research starts with a mean-field potential consisting of a phenomenological Woods-Saxon potential including spin-orbit and Coulomb terms (for protons) in order to obtain single-particle energies and wave functions for nucleons in a nucleus. A schematic residual surface delta interaction is then employed on the top of the mean field and is treated within the proton-neutron Tamm-Dancoff approximation (pnTDA) and the proton-neutron random phase approximation. The goal is to use an optimized surface delta interaction interaction, as a residual interaction, to improve the results. We have used artificial intelligence algorithms to establish a good agreement between theoretical and experimental energy spectra. The final results of the ‘optimized’ calculations are reasonable via this approach.

Computing the sensitivity of drag and lift in flow past a circular cylinder: Time-stepping versus self-consistent analysis

NASA Astrophysics Data System (ADS)

Meliga, Philippe

2017-07-01

We provide in-depth scrutiny of two methods making use of adjoint-based gradients to compute the sensitivity of drag in the two-dimensional, periodic flow past a circular cylinder (Re≲189 ): first, the time-stepping analysis used in Meliga et al. [Phys. Fluids 26, 104101 (2014), 10.1063/1.4896941] that relies on classical Navier-Stokes modeling and determines the sensitivity to any generic control force from time-dependent adjoint equations marched backwards in time; and, second, a self-consistent approach building on the model of Mantič-Lugo et al. [Phys. Rev. Lett. 113, 084501 (2014), 10.1103/PhysRevLett.113.084501] to compute semilinear approximations of the sensitivity to the mean and fluctuating components of the force. Both approaches are applied to open-loop control by a small secondary cylinder and allow identifying the sensitive regions without knowledge of the controlled states. The theoretical predictions obtained by time-stepping analysis reproduce well the results obtained by direct numerical simulation of the two-cylinder system. So do the predictions obtained by self-consistent analysis, which corroborates the relevance of the approach as a guideline for efficient and systematic control design in the attempt to reduce drag, even though the Reynolds number is not close to the instability threshold and the oscillation amplitude is not small. This is because, unlike simpler approaches relying on linear stability analysis to predict the main features of the flow unsteadiness, the semilinear framework encompasses rigorously the effect of the control on the mean flow, as well as on the finite-amplitude fluctuation that feeds back nonlinearly onto the mean flow via the formation of Reynolds stresses. Such results are especially promising as the self-consistent approach determines the sensitivity from time-independent equations that can be solved iteratively, which makes it generally less computationally demanding. We ultimately discuss the extent to which relevant information can be gained from a hybrid modeling computing self-consistent sensitivities from the postprocessing of DNS data. Application to alternative control objectives such as increasing the lift and alleviating the fluctuating drag and lift is also discussed.

Concurrent Supermassive Black Hole and Galazy Growth: Linking Environment and Nuclear Activity in Zeta Equals 2.23 H Alpha Emitters

NASA Technical Reports Server (NTRS)

Lehmer, B. D.; Lucy, A. B.; Alexander, D. M.; Best, P. N.; Geach, J. E.; Harrison, C. M.; Hornschemeier, A. E.; Matsuda, Y.; Mullaney, J. R.; Smail, Ian;

First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.

PubMed

Keçeli, Murat; Hirata, So; Yagi, Kiyoshi

2010-07-21

The frequencies of the infrared- and/or Raman-active (k=0) vibrations of polyethylene and polyacetylene are computed by taking account of the anharmonicity in the potential energy surfaces (PESs) and the resulting phonon-phonon couplings explicitly. The electronic part of the calculations is based on Gaussian-basis-set crystalline orbital theory at the Hartree-Fock and second-order Møller-Plesset (MP2) perturbation levels, providing one-, two-, and/or three-dimensional slices of the PES (namely, using the so-called n-mode coupling approximation with n=3), which are in turn expanded in the fourth-order Taylor series with respect to the normal coordinates. The vibrational part uses the vibrational self-consistent field, vibrational MP2, and vibrational truncated configuration-interaction (VCI) methods within the Gamma approximation, which amounts to including only k=0 phonons. It is shown that accounting for both electron correlation and anharmonicity is essential in achieving good agreement (the mean and maximum absolute deviations less than 50 and 90 cm(-1), respectively, for polyethylene and polyacetylene) between computed and observed frequencies. The corresponding values for the calculations including only one of such effects are in excess of 120 and 300 cm(-1), respectively. The VCI calculations also reproduce semiquantitatively the frequency separation and intensity ratio of the Fermi doublet involving the nu(2)(0) fundamental and nu(8)(pi) first overtone in polyethylene.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

The study of molecular spectroscopy by ab initio methods

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

The density-magnetic field relation in the atomic ISM

NASA Astrophysics Data System (ADS)

Gazol, A.; Villagran, M. A.

2018-07-01

We present numerical experiments aimed to study the correlation between the magnetic field strength, B, and the density, n, in the cold atomic interstellar medium (CNM). We analyse 24 magnetohydrodynamic models with different initial magnetic field intensities (B0 = 0.4, 2.1, 4.2, and 8.3 μG) and/or mean densities (2, 3, and 4 cm-3), in the presence of driven and decaying turbulence, with and without self-gravity, in a cubic computational domain with 100 pc by side. Our main findings are as follows: (i) For forced simulations that reproduce the main observed physical conditions of the CNM in the solar neighbourhood, a positive correlation between B and n develops for all the B0 values. (ii) The density at which this correlation becomes significant (≲30 cm-3) depends on B0 but is not sensitive to the presence of self-gravity. (iii) The effect of self-gravity, when noticeable, consists of producing a shallower correlation at high densities, suggesting that, in the studied regime, self-gravity induces motions along the field lines. (iv) Self-gravitating decaying models where the CNM is subsonic and sub-Alfvénic with β ≲ 1 develop a high-density positive correlation whose slopes are consistent with a constant β(n). (v) Decaying models where the low-density CNM is subsonic and sub-Alfvénic with β > 1 show a negative correlation at intermediate densities, followed by a high-density positive correlation.

The Density-Magnetic Field Relation in the Atomic ISM

NASA Astrophysics Data System (ADS)

Gazol, A.; Villagran, M. A.

2018-04-01

We present numerical experiments aimed to study the correlation between the magnetic field strength, B, and the density, n, in the cold atomic interstellar medium (CNM). We analyze 24 magneto-hydrodynamic models with different initial magnetic field intensities (B0 =0.4, 2.1, 4.2, and 8.3 μG) and/or mean densities (2, 3, and 4 cm-3), in the presence of driven and decaying turbulence, with and without self-gravity, in a cubic computational domain with 100 pc by side. Our main findings are: i) For forced simulations, which reproduce the main observed physical conditions of the CNM in the Solar neighborhood, a positive correlation between B and n develops for all the B0 values. ii) The density at which this correlation becomes significant (≲ 30 cm-3) depends on B0 but is not sensitive to the presence of self-gravity. iii) The effect of self-gravity, when noticeable, consists of producing a shallower correlation at high densities, suggesting that, in the studied regime, self-gravity induces motions along the field lines. iv) Self-gravitating decaying models where the CNM is subsonic and sub-Alfvénic with β ≲ 1 develop a high density positive correlation whose slopes are consistent with a constant β(n). v) Decaying models where the low density CNM is subsonic and sub-Alfvénic with β > 1 show a negative correlation at intermediate densities, followed by a high density positive correlation.

Simulations of sooting turbulent jet flames using a hybrid flamelet/stochastic Eulerian field method

NASA Astrophysics Data System (ADS)

Consalvi, Jean-Louis; Nmira, Fatiha; Burot, Daria

2016-03-01

The stochastic Eulerian field method is applied to simulate 12 turbulent C1-C3 hydrocarbon jet diffusion flames covering a wide range of Reynolds numbers and fuel sooting propensities. The joint scalar probability density function (PDF) is a function of the mixture fraction, enthalpy defect, scalar dissipation rate and representative soot properties. Soot production is modelled by a semi-empirical acetylene/benzene-based soot model. Spectral gas and soot radiation is modelled using a wide-band correlated-k model. Emission turbulent radiation interactions (TRIs) are taken into account by means of the PDF method, whereas absorption TRIs are modelled using the optically thin fluctuation approximation. Model predictions are found to be in reasonable agreement with experimental data in terms of flame structure, soot quantities and radiative loss. Mean soot volume fractions are predicted within a factor of two of the experiments whereas radiant fractions and peaks of wall radiative fluxes are within 20%. The study also aims to assess approximate radiative models, namely the optically thin approximation (OTA) and grey medium approximation. These approximations affect significantly the radiative loss and should be avoided if accurate predictions of the radiative flux are desired. At atmospheric pressure, the relative errors that they produced on the peaks of temperature and soot volume fraction are within both experimental and model uncertainties. However, these discrepancies are found to increase with pressure, suggesting that spectral models describing properly the self-absorption should be considered at over-atmospheric pressure.

Hyperon stars in a modified quark meson coupling model

NASA Astrophysics Data System (ADS)

Mishra, R. N.; Sahoo, H. S.; Panda, P. K.; Barik, N.; Frederico, T.

2016-09-01

We determine the equation of state (EOS) of nuclear matter with the inclusion of hyperons in a self-consistent manner by using a modified quark meson coupling model where the confining interaction for quarks inside a baryon is represented by a phenomenological average potential in an equally mixed scalar-vector harmonic form. The hadron-hadron interaction in nuclear matter is then realized by introducing additional quark couplings to σ ,ω , and ρ mesons through mean-field approximations. The effect of a nonlinear ω -ρ term on the EOS is studied. The hyperon couplings are fixed from the optical potential values and the mass-radius curve is determined satisfying the maximum mass constraint of 2 M⊙ for neutron stars, as determined in recent measurements of the pulsar PSR J0348+0432. We also observe that there is no significant advantage of introducing the nonlinear ω -ρ term in the context of obtaining the star mass constraint in the present set of parametrizations.

Investigating the dominant corrections to the strong-stretching theory for dry polymeric brushes.

PubMed

Matsen, M W

2004-07-22

The accuracy of strong-stretching theory (SST) is examined against a detailed comparison to self-consistent field theory (SCFT) on dry polymeric brushes with thicknesses of up to approximately 17 times the natural chain extension. The comparison provides the strongest evidence to date that SST represents the exact thick-brush limit of SCFT. More importantly, it allows us to assess the effectiveness of proposed finite-stretching corrections to SST. Including the entropy of the free ends is shown to rectify the most severe inaccuracies in SST. The proximal layer proposed by Likhtman and Semenov provides another significant improvement, and we identify one further effect of similar importance for which there is not yet an accurate treatment. Furthermore, our study provides a valuable means of rejecting mistaken refinements to SST, and indeed one such example is revealed. A proper treatment of finite-stretching corrections is vital to a wide range of phenomena that depend on a small excess free energy, such as autophobic dewetting and the interaction between opposing brushes.

One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte-Carlo simulations

NASA Astrophysics Data System (ADS)

Patrone, Paul; Einstein, T. L.; Margetis, Dionisios

2011-03-01

We study a 1+1D, stochastic, Burton-Cabrera-Frank (BCF) model of interacting steps fluctuating on a vicinal crystal. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. Our goal is to formulate and validate a self-consistent mean-field (MF) formalism to approximately solve the system of coupled, nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. We derive formulas for the time-dependent terrace width distribution (TWD) and its steady-state limit. By comparison with kinetic Monte-Carlo simulations, we show that our MF formalism improves upon models in which step interactions are linearized. We also indicate how fitting parameters of our steady state MF TWD may be used to determine the mass transport regime and step interaction energy of certain experimental systems. PP and TLE supported by NSF MRSEC under Grant DMR 05-20471 at U. of Maryland; DM supported by NSF under Grant DMS 08-47587.

Self-diffusion in dense granular shear flows.

PubMed

Utter, Brian; Behringer, R P

2004-03-01

Diffusivity is a key quantity in describing velocity fluctuations in granular materials. These fluctuations are the basis of many thermodynamic and hydrodynamic models which aim to provide a statistical description of granular systems. We present experimental results on diffusivity in dense, granular shear flows in a two-dimensional Couette geometry. We find that self-diffusivities D are proportional to the local shear rate gamma; with diffusivities along the direction of the mean flow approximately twice as large as those in the perpendicular direction. The magnitude of the diffusivity is D approximately gamma;a(2), where a is the particle radius. However, the gradient in shear rate, coupling to the mean flow, and strong drag at the moving boundary lead to particle displacements that can appear subdiffusive or superdiffusive. In particular, diffusion appears to be superdiffusive along the mean flow direction due to Taylor dispersion effects and subdiffusive along the perpendicular direction due to the gradient in shear rate. The anisotropic force network leads to an additional anisotropy in the diffusivity that is a property of dense systems and has no obvious analog in rapid flows. Specifically, the diffusivity is suppressed along the direction of the strong force network. A simple random walk simulation reproduces the key features of the data, such as the apparent superdiffusive and subdiffusive behavior arising from the mean velocity field, confirming the underlying diffusive motion. The additional anisotropy is not observed in the simulation since the strong force network is not included. Examples of correlated motion, such as transient vortices, and Lévy flights are also observed. Although correlated motion creates velocity fields which are qualitatively different from collisional Brownian motion and can introduce nondiffusive effects, on average the system appears simply diffusive.

Quantitative kinetic theory of active matter

NASA Astrophysics Data System (ADS)

Ihle, Thomas; Chou, Yen-Liang

2014-03-01

Models of self-driven agents similar to the Vicsek model [Phys. Rev. Lett. 75 (1995) 1226] are studied by means of kinetic theory. In these models, particles try to align their travel directions with the average direction of their neighbours. At strong alignment a globally ordered state of collective motion forms. An Enskog-like kinetic theory is derived from the exact Chapman-Kolmogorov equation in phase space using Boltzmann's mean-field approximation of molecular chaos. The kinetic equation is solved numerically by a nonlocal Lattice-Boltzmann-like algorithm. Steep soliton-like waves are observed that lead to an abrupt jump of the global order parameter if the noise level is changed. The shape of the wave is shown to follow a novel scaling law and to quantitatively agree within 3 % with agent-based simulations at large particle speeds. This provides a mean-field mechanism to change the second-order character of the flocking transition to first order. Diagrammatic techniques are used to investigate small particle speeds, where the mean-field assumption of Molecular Chaos is invalid and where correlation effects need to be included.

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

NASA Astrophysics Data System (ADS)

Pineda, M.; Stamatakis, M.

2017-07-01

Modeling the kinetics of surface catalyzed reactions is essential for the design of reactors and chemical processes. The majority of microkinetic models employ mean-field approximations, which lead to an approximate description of catalytic kinetics by assuming spatially uncorrelated adsorbates. On the other hand, kinetic Monte Carlo (KMC) methods provide a discrete-space continuous-time stochastic formulation that enables an accurate treatment of spatial correlations in the adlayer, but at a significant computation cost. In this work, we use the so-called cluster mean-field approach to develop higher order approximations that systematically increase the accuracy of kinetic models by treating spatial correlations at a progressively higher level of detail. We further demonstrate our approach on a reduced model for NO oxidation incorporating first nearest-neighbor lateral interactions and construct a sequence of approximations of increasingly higher accuracy, which we compare with KMC and mean-field. The latter is found to perform rather poorly, overestimating the turnover frequency by several orders of magnitude for this system. On the other hand, our approximations, while more computationally intense than the traditional mean-field treatment, still achieve tremendous computational savings compared to KMC simulations, thereby opening the way for employing them in multiscale modeling frameworks.

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

PubMed

Crespo-Otero, Rachel; Barbatti, Mario

2018-05-16

Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.

A model of geomagnetic secular variation for 1980-1983

USGS Publications Warehouse

Peddie, N.W.; Zunde, A.K.

1987-01-01

We developed an updated model of the secular variation of the main geomagnetic field during 1980 through 1983 based on annual mean values for that interval from 148 worldwide magnetic observatories. The model consists of a series of 80 spherical harmonics, up to and including those of degree and order 8. We used it to form a proposal for the 1985 revision of the International Geomagnetic Reference Field (IGRF). Comparison of the new model, whose mean epoch is approximately 1982.0, with the Provisional Geomagnetic Reference Field for 1975-1980 (PGRF 1975), indicates that the moment of the centered-dipole part of the geomagnetic field is now decreasing faster than it was 5 years ago. The rate (in field units) indicated by PGRF 1975 was about -25 nT a-1, while for the new model it is -28 nT a-1. ?? 1987.

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

PubMed

Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

2015-09-08

We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation

NASA Astrophysics Data System (ADS)

Zhao, Yanxiang; Kwan, Yuen-Yick; Che, Jianwei; Li, Bo; McCammon, J. Andrew

2013-07-01

A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effective free-energy functional of all possible phase fields determines the equilibrium conformations and free energies of an underlying molecular system. All the surface energy, the solute-solvent van der Waals interaction, and the electrostatic interaction are coupled together self-consistently through a phase field. The surface energy results from the minimization of a double-well potential and the gradient of a field. The electrostatic interaction is described by the Coulomb-field approximation. Accurate and efficient methods are designed and implemented to numerically relax an underlying charged molecular system. Applications to single ions, a two-plate system, and a two-domain protein reveal that the new theory and methods can capture capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics simulations. Comparisons of the phase-field and the original sharp-interface variational approaches are discussed.

A compound reconstructed prediction model for nonstationary climate processes

NASA Astrophysics Data System (ADS)

Wang, Geli; Yang, Peicai

2005-07-01

Based on the idea of climate hierarchy and the theory of state space reconstruction, a local approximation prediction model with the compound structure is built for predicting some nonstationary climate process. By means of this model and the data sets consisting of north Indian Ocean sea-surface temperature, Asian zonal circulation index and monthly mean precipitation anomaly from 37 observation stations in the Inner Mongolia area of China (IMC), a regional prediction experiment for the winter precipitation of IMC is also carried out. When using the same sign ratio R between the prediction field and the actual field to measure the prediction accuracy, an averaged R of 63% given by 10 predictions samples is reached.

Particle acceleration in the dynamic magnetotail: Orbits in self-consistent three-dimensional MHD fields

NASA Technical Reports Server (NTRS)

Birn, Joachim; Hesse, Michael

1994-01-01

The acceleration of protons in a dynamically evolving magnetotail is investigated by tracing particles in the fields obtained from a three-dimensional resistive magnetohydrodynamic (MHD) simulation. The MHD simulation, representing plasmoid formation and ejection through a near-Earth reconnection process, leads to cross-tail electric fields of up to approximately 4 mV/m with integrated voltages across the tail of up to approximately 200 kV. Energization of particles takes place over a wide range along the tail, due to the large spatial extent of the increased electric field together with the finite cross-tail extent of the electric field region. Such accelerated particles appear earthward of the neutral line over a significant portion of the closed field line region inside of the separatrix, not just in the vicinity of the separatrix. Two different acceleration processes are identified: a 'quasi-potential' acceleration, due to particle motion in the direction of the cross-tail electric field, and a 'quasi-betatron' effect, which consists of multiple energy gains from repeated crossings of the acceleration region, mostly on Speiser-type orbits, in the spatially varying induced electric field. The major source region for accelerated particles in the hundreds of keV range is the central plasma sheet at the dawn flank outside the reconnection site. Since this source plasma is already hot and dense, its moderate energization by a factor of approximately 2 may be sufficient to explain the observed increases in the energetic particle fluxes. Particles from the tail are the source of beams at the plasma sheet/lobe boundary. The temporal increase in the energetic particle fluxes, estimated from the increase in energy gain, occurs on a fast timescale of a few minutes, coincident with a strong increase in B(sub z), despite the fact that the inner boundary ('injection boundary') of the distribution of energized particles is fairly smooth.

Largely reduced grid densities in a vibrational self-consistent field treatment do not significantly impact the resultingwavenumbers.

PubMed

Lutz, Oliver M D; Rode, Bernd M; Bonn, Günther K; Huck, Christian W

2014-12-17

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF's underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.

First Results from BISTRO: A SCUBA-2 Polarimeter Survey of the Gould Belt

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

Ward-Thompson, Derek; Pattle, Kate; Kirk, Jason M.

We present the first results from the B-fields In STar-forming Region Observations (BISTRO) survey, using the Sub-millimetre Common-User Bolometer Array 2 camera, with its associated polarimeter (POL-2), on the James Clerk Maxwell Telescope in Hawaii. We discuss the survey’s aims and objectives. We describe the rationale behind the survey, and the questions that the survey will aim to answer. The most important of these is the role of magnetic fields in the star formation process on the scale of individual filaments and cores in dense regions. We describe the data acquisition and reduction processes for POL-2, demonstrating both repeatability andmore » consistency with previous data. We present a first-look analysis of the first results from the BISTRO survey in the OMC 1 region. We see that the magnetic field lies approximately perpendicular to the famous “integral filament” in the densest regions of that filament. Furthermore, we see an “hourglass” magnetic field morphology extending beyond the densest region of the integral filament into the less-dense surrounding material, and discuss possible causes for this. We also discuss the more complex morphology seen along the Orion Bar region. We examine the morphology of the field along the lower-density northeastern filament. We find consistency with previous theoretical models that predict magnetic fields lying parallel to low-density, non-self-gravitating filaments, and perpendicular to higher-density, self-gravitating filaments.« less

First Results from BISTRO: A SCUBA-2 Polarimeter Survey of the Gould Belt

NASA Astrophysics Data System (ADS)

Ward-Thompson, Derek; Pattle, Kate; Bastien, Pierre; Furuya, Ray S.; Kwon, Woojin; Lai, Shih-Ping; Qiu, Keping; Berry, David; Choi, Minho; Coudé, Simon; Di Francesco, James; Hoang, Thiem; Franzmann, Erica; Friberg, Per; Graves, Sarah F.; Greaves, Jane S.; Houde, Martin; Johnstone, Doug; Kirk, Jason M.; Koch, Patrick M.; Kwon, Jungmi; Lee, Chang Won; Li, Di; Matthews, Brenda C.; Mottram, Joseph C.; Parsons, Harriet; Pon, Andy; Rao, Ramprasad; Rawlings, Mark; Shinnaga, Hiroko; Sadavoy, Sarah; van Loo, Sven; Aso, Yusuke; Byun, Do-Young; Eswaraiah, Chakali; Chen, Huei-Ru; Chen, Mike C.-Y.; Chen, Wen Ping; Ching, Tao-Chung; Cho, Jungyeon; Chrysostomou, Antonio; Chung, Eun Jung; Doi, Yasuo; Drabek-Maunder, Emily; Eyres, Stewart P. S.; Fiege, Jason; Friesen, Rachel K.; Fuller, Gary; Gledhill, Tim; Griffin, Matt J.; Gu, Qilao; Hasegawa, Tetsuo; Hatchell, Jennifer; Hayashi, Saeko S.; Holland, Wayne; Inoue, Tsuyoshi; Inutsuka, Shu-ichiro; Iwasaki, Kazunari; Jeong, Il-Gyo; Kang, Ji-hyun; Kang, Miju; Kang, Sung-ju; Kawabata, Koji S.; Kemper, Francisca; Kim, Gwanjeong; Kim, Jongsoo; Kim, Kee-Tae; Kim, Kyoung Hee; Kim, Mi-Ryang; Kim, Shinyoung; Lacaille, Kevin M.; Lee, Jeong-Eun; Lee, Sang-Sung; Li, Dalei; Li, Hua-bai; Liu, Hong-Li; Liu, Junhao; Liu, Sheng-Yuan; Liu, Tie; Lyo, A.-Ran; Mairs, Steve; Matsumura, Masafumi; Moriarty-Schieven, Gerald H.; Nakamura, Fumitaka; Nakanishi, Hiroyuki; Ohashi, Nagayoshi; Onaka, Takashi; Peretto, Nicolas; Pyo, Tae-Soo; Qian, Lei; Retter, Brendan; Richer, John; Rigby, Andrew; Robitaille, Jean-François; Savini, Giorgio; Scaife, Anna M. M.; Soam, Archana; Tamura, Motohide; Tang, Ya-Wen; Tomisaka, Kohji; Wang, Hongchi; Wang, Jia-Wei; Whitworth, Anthony P.; Yen, Hsi-Wei; Yoo, Hyunju; Yuan, Jinghua; Zhang, Chuan-Peng; Zhang, Guoyin; Zhou, Jianjun; Zhu, Lei; André, Philippe; Dowell, C. Darren; Falle, Sam; Tsukamoto, Yusuke

2017-06-01

We present the first results from the B-fields In STar-forming Region Observations (BISTRO) survey, using the Sub-millimetre Common-User Bolometer Array 2 camera, with its associated polarimeter (POL-2), on the James Clerk Maxwell Telescope in Hawaii. We discuss the survey’s aims and objectives. We describe the rationale behind the survey, and the questions that the survey will aim to answer. The most important of these is the role of magnetic fields in the star formation process on the scale of individual filaments and cores in dense regions. We describe the data acquisition and reduction processes for POL-2, demonstrating both repeatability and consistency with previous data. We present a first-look analysis of the first results from the BISTRO survey in the OMC 1 region. We see that the magnetic field lies approximately perpendicular to the famous “integral filament” in the densest regions of that filament. Furthermore, we see an “hourglass” magnetic field morphology extending beyond the densest region of the integral filament into the less-dense surrounding material, and discuss possible causes for this. We also discuss the more complex morphology seen along the Orion Bar region. We examine the morphology of the field along the lower-density northeastern filament. We find consistency with previous theoretical models that predict magnetic fields lying parallel to low-density, non-self-gravitating filaments, and perpendicular to higher-density, self-gravitating filaments.

Chimera states in Gaussian coupled map lattices

NASA Astrophysics Data System (ADS)

Li, Xiao-Wen; Bi, Ran; Sun, Yue-Xiang; Zhang, Shuo; Song, Qian-Qian

2018-04-01

We study chimera states in one-dimensional and two-dimensional Gaussian coupled map lattices through simulations and experiments. Similar to the case of global coupling oscillators, individual lattices can be regarded as being controlled by a common mean field. A space-dependent order parameter is derived from a self-consistency condition in order to represent the collective state.

Validity of the local approximation in iron pnictides and chalcogenides

DOE PAGES

Sémon, Patrick; Haule, Kristjan; Kotliar, Gabriel

2017-05-08

We introduce a methodology to treat different degrees of freedom at different levels of approximation. We use cluster DMFT (dynamical mean field theory) for the t 2g electrons and single site DMFT for the e g electrons to study the normal state of the iron pnictides and chalcogenides. Furthermore, in the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of single site DMFT for these materials and for other Hunds metals. Here we solve the corresponding impurity model with CTQMC (continuous time quantum Monte Carlo) and find that the minus sign problem is not severemore » in regimes of moderate mass renormalization.« less

The kinematics of dense clusters of galaxies. II - The distribution of velocity dispersions

NASA Technical Reports Server (NTRS)

Zabludoff, Ann I.; Geller, Margaret J.; Huchra, John P.; Ramella, Massimo

1993-01-01

From the survey of 31 Abell R above 1 cluster fields within z of 0.02-0.05, we extract 25 dense clusters with velocity dispersions omicron above 300 km/s and with number densities exceeding the mean for the Great Wall of galaxies by one deviation. From the CfA Redshift Survey (in preparation), we obtain an approximately volume-limited catalog of 31 groups with velocity dispersions above 100 km/s and with the same number density limit. We combine these well-defined samples to obtain the distribution of cluster velocity dispersions. The group sample enables us to correct for incompleteness in the Abell catalog at low velocity dispersions. The clusters from the Abell cluster fields populate the high dispersion tail. For systems with velocity dispersions above 700 km/s, approximately the median for R = 1 clusters, the group and cluster abundances are consistent. The combined distribution is consistent with cluster X-ray temperature functions.

Self-consistent approach to the solution of the light transfer problem for irradiances in marine waters with arbitrary turbidity, depth, and surface illumination. I. Case of absorption and elastic scattering.

PubMed

Haltrin, V I

1998-06-20

A self-consistent variant of the two-flow approximation that takes into account strong anisotropy of light scattering in seawater of finite depth and arbitrary turbidity is presented. To achieve an appropriate accuracy, this approach uses experimental dependencies between downward and total mean cosines. It calculates irradiances, diffuse attenuation coefficients, and diffuse reflectances in waters with arbitrary values of scattering, backscattering, and attenuation coefficients. It also takes into account arbitrary conditions of illumination and reflection from the bottom with the Lambertian albedo. This theory can be used for the calculation of apparent optical properties in both open and coastal oceanic waters, lakes, and rivers. It can also be applied to other types of absorbing and scattering medium such as paints, photographic emulsions, and biological tissues.

Nonequilibrium itinerant-electron magnetism: A time-dependent mean-field theory

NASA Astrophysics Data System (ADS)

Secchi, A.; Lichtenstein, A. I.; Katsnelson, M. I.

2016-08-01

We study the dynamical magnetic susceptibility of a strongly correlated electronic system in the presence of a time-dependent hopping field, deriving a generalized Bethe-Salpeter equation that is valid also out of equilibrium. Focusing on the single-orbital Hubbard model within the time-dependent Hartree-Fock approximation, we solve the equation in the nonequilibrium adiabatic regime, obtaining a closed expression for the transverse magnetic susceptibility. From this, we provide a rigorous definition of nonequilibrium (time-dependent) magnon frequencies and exchange parameters, expressed in terms of nonequilibrium single-electron Green's functions and self-energies. In the particular case of equilibrium, we recover previously known results.

Mean-field approximations of fixation time distributions of evolutionary game dynamics on graphs

NASA Astrophysics Data System (ADS)

Ying, Li-Min; Zhou, Jie; Tang, Ming; Guan, Shu-Guang; Zou, Yong

2018-02-01

The mean fixation time is often not accurate for describing the timescales of fixation probabilities of evolutionary games taking place on complex networks. We simulate the game dynamics on top of complex network topologies and approximate the fixation time distributions using a mean-field approach. We assume that there are two absorbing states. Numerically, we show that the mean fixation time is sufficient in characterizing the evolutionary timescales when network structures are close to the well-mixing condition. In contrast, the mean fixation time shows large inaccuracies when networks become sparse. The approximation accuracy is determined by the network structure, and hence by the suitability of the mean-field approach. The numerical results show good agreement with the theoretical predictions.

The self-transcendence scale: an investigation of the factor structure among nursing home patients.

PubMed

Haugan, Gørill; Rannestad, Toril; Garåsen, Helge; Hammervold, Randi; Espnes, Geir Arild

2012-09-01

Self-transcendence, the ability to expand personal boundaries in multiple ways, has been found to provide well-being. The purpose of this study was to examine the dimensionality of the Norwegian version of the Self-Transcendence Scale, which comprises 15 items. Reed's empirical nursing theory of self-transcendence provided the theoretical framework; self-transcendence includes an interpersonal, intrapersonal, transpersonal, and temporal dimension. Cross-sectional data were obtained from a sample of 202 cognitively intact elderly patients in 44 Norwegian nursing homes. Exploratory factor analysis revealed two and four internally consistent dimensions of self-transcendence, explaining 35.3% (two factors) and 50.7% (four factors) of the variance, respectively. Confirmatory factor analysis indicated that the hypothesized two- and four-factor models fitted better than the one-factor model (cx (2), root mean square error of approximation, standardized root mean square residual, normed fit index, nonnormed fit index, comparative fit index, goodness-of-fit index, and adjusted goodness-of-fit index). The findings indicate self-transcendence as a multifactorial construct; at present, we conclude that the two-factor model might be the most accurate and reasonable measure of self-transcendence. This research generates insights in the application of the widely used Self-Transcendence Scale by investigating its psychometric properties by applying a confirmatory factor analysis. It also generates new research-questions on the associations between self-transcendence and well-being.

Novel Hamiltonian method for collective dynamics analysis of an intense charged particle beam propagating through a periodic focusing quadrupole lattice a)

NASA Astrophysics Data System (ADS)

Startsev, Edward A.; Davidson, Ronald C.

2011-05-01

Identifying regimes for quiescent propagation of intense beams over long distances has been a major challenge in accelerator research. In particular, the development of systematic theoretical approaches that are able to treat self-consistently the applied oscillating force and the nonlinear self-field force of the beam particles simultaneously has been a major challenge of modern beam physics. In this paper, the recently developed Hamiltonian averaging technique [E. A. Startsev, R. C. Davidson, and M. Dorf, Phys. Rev. ST Accel. Beams 13, 064402 (2010)] which incorporates both the applied periodic focusing force and the self-field force of the beam particles, is generalized to the case of time-dependent beam distributions. The new formulation allows not only a determination of quasi-equilibrium solutions of the non-linear Vlasov-Poison system of equations but also a detailed study of their stability properties. The corrections to the well-known "smooth-focusing" approximation are derived, and the results are applied to a matched beam with thermal equilibrium distribution function. It is shown that the corrections remain small even for moderate values of the vacuum phase advance συ. Nonetheless, because the corrections to the average self-field potential are non-axisymmetric, the stability properties of the different beam quasi-equilibria can change significantly.

Shape coexistence and β decay of 70Br within a beyond-mean-field approach

NASA Astrophysics Data System (ADS)

Petrovici, A.

2018-02-01

β -decay properties of the odd-odd N =Z 70Br nucleus are self-consistently explored within the beyond-mean-field complex excited vampir variational model using an effective interaction obtained from a nuclear matter G -matrix based on the charge-dependent Bonn CD potential and an adequate model space. Results on superallowed Fermi β decay of the ground state and Gamow-Teller decay of the 9+ isomer in 70Br correlated with the shape coexistence and mixing effects on the structure and electromagnetic properties of the populated states in the daughter nucleus 70Se are presented and compared with available data.

Investigation of the structure of the electromagnetic field and related phenomena, generated by the Active Satellite

NASA Technical Reports Server (NTRS)

Alpert, Yakov L.

1991-01-01

The altitude dependencies of the moduli of the electric field E in the VLF and LF frequency bands (f sub B much less than F less than f sub B) and in the altitude range of the ionosphere Z equals (400 to 2500) km up to Z equals 6000 km (the bottom of the magnetosphere) were calculated by the linear theory. The amplitudes of the field have large maxima in four regions: the axis field (E sub o) close to the direction of the Earth's magnetic field line B sub o, beta approximately 0 degrees, the fields (E sub St), (E sub RevSt) and (E sub Res) in the Storey, Reversed Story and Resonance cones, beta approximately (0 approaches 20) degrees. Their maxima are very pronounced close to the low hybrid frequency F sub L. The nonlinear heating of the magnetoplasma under the action of an electric field Ee (sup iwt) was recently expanded by the macroscopic theory by the author. The velocities, collision frequencies and temperatures of all the constituents of a magnetoplasma - electrons, ions, and neutral particles - are taken into account. Formulae and numerical results are presented for the ionosphere in the frequency band F equals (1 to 10 exp 4) kHz and altitude range Z approximately (100 - 1000) km. Some results of calculations by the self consistent solution of the basis system of equations are also discussed.

Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

PubMed

Heislbetz, Sandra; Rauhut, Guntram

2010-03-28

A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

PubMed Central

2015-01-01

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton–Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin–luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy. PMID:25321186

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

NASA Astrophysics Data System (ADS)

Segurado, J.; Llorca, J.

2002-10-01

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

Bose-Einstein condensation of triplons with a weakly broken U(1) symmetry

NASA Astrophysics Data System (ADS)

Khudoyberdiev, Asliddin; Rakhimov, Abdulla; Schilling, Andreas

2017-11-01

The low-temperature properties of certain quantum magnets can be described in terms of a Bose-Einstein condensation (BEC) of magnetic quasiparticles (triplons). Some mean-field approaches (MFA) to describe these systems, based on the standard grand canonical ensemble, do not take the anomalous density into account and leads to an internal inconsistency, as it has been shown by Hohenberg and Martin, and may therefore produce unphysical results. Moreover, an explicit breaking of the U(1) symmetry as observed, for example, in TlCuCl3 makes the application of MFA more complicated. In the present work, we develop a self-consistent MFA approach, similar to the Hartree-Fock-Bogolyubov approximation in the notion of representative statistical ensembles, including the effect of a weakly broken U(1) symmetry. We apply our results on experimental data of the quantum magnet TlCuCl3 and show that magnetization curves and the energy dispersion can be well described within this approximation assuming that the BEC scenario is still valid. We predict that the shift of the critical temperature T c due to a finite exchange anisotropy is rather substantial even when the anisotropy parameter γ is small, e.g., {{Δ }}{T}{c}≈ 10 % of T c in H = 6 T and for γ ≈ 4 μ {eV}.

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies

DOE PAGES

Sodt, Alexander J.; Mei, Ye; Konig, Gerhard; ...

2014-10-16

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton–Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completelymore » avoided at each configuration. Here, they produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin–luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.« less

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

DOE PAGES

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

Mean-force-field and mean-spherical approximations for the electric microfield distribution at a charged point in the charged-hard-particles fluid

NASA Astrophysics Data System (ADS)

Rosenfeld, Yaakov

1989-01-01

The linearized mean-force-field approximation, leading to a Gaussian distribution, provides an exact formal solution to the mean-spherical integral equation model for the electric microfield distribution at a charged point in the general charged-hard-particles fluid. Lado's explicit solution for plasmas immediately follows this general observation.

Gravity Wave Mixing and Effective Diffusivity for Minor Chemical Constituents in the Mesosphere/Lower Thermosphere

NASA Astrophysics Data System (ADS)

Grygalashvyly, M.; Becker, E.; Sonnemann, G. R.

2012-06-01

The influence of gravity waves (GWs) on the distributions of minor chemical constituents in the mesosphere-lower thermosphere (MLT) is studied on the basis of the effective diffusivity concept. The mixing ratios of chemical species used for calculations of the effective diffusivity are obtained from numerical experiments with an off-line coupled model of the dynamics and chemistry abbreviated as KMCM-MECTM (Kuehlungsborn Mechanistic general Circulation Model—MEsospheric Chemistry-Transport Model). In our control simulation the MECTM is driven with the full dynamical fields from an annual cycle simulation with the KMCM, where mid-frequency GWs down to horizontal wavelengths of 350 km are resolved and their wave-mean flow interaction is self-consistently induced by an advanced turbulence model. A perturbation simulation with the MECTM is defined by eliminating all meso-scale variations with horizontal wavelengths shorter than 1000 km from the dynamical fields by means of spectral filtering before running the MECTM. The response of the MECTM to GWs perturbations reveals strong effects on the minor chemical constituents. We show by theoretical arguments and numerical diagnostics that GWs have direct, down-gradient mixing effects on all long-lived minor chemical species that possess a mean vertical gradient in the MLT. Introducing the term wave diffusion (WD) and showing that wave mixing yields approximately the same WD coefficient for different chemical constituents, we argue that it is a useful tool for diagnostic irreversible transport processes. We also present a detailed discussion of the gravity-wave mixing effects on the photochemistry and highlight the consequences for the general circulation of the MLT.

Saturable nonlinear dielectric waveguide with applications to broad-area semiconductor lasers.

PubMed

Mehuys, D; Mittelstein, M; Salzman, J; Yariv, A

1987-11-01

Self-focusing in a passive dielectric waveguide with a saturable nonlinearity is studied. The eigensolutions constitute a good approximation to the lateral modes of broad-area semiconductor lasers under low-duty-cycle pulsed conditions. The laser modes are predicted to consist of adjacent filaments coupled in phase, leading to a single-lobed far field, and to be stable with increased current injection above saturation intensity. The ultimate filament spacing is inversely proportional to the threshold gain, and thus wider filaments are expected in low-threshold broad-area lasers.

The Nernst effect in layered superconductors under a magnetic field

NASA Astrophysics Data System (ADS)

Tinh, Bui Duc; Thu, Le Minh; Hoc, Nguyen Quang

2016-08-01

We calculated the Nernst signal eN, describing the Nernst effect in type-II superconductor in the vortex-liquid regime, by using the time-dependent Ginzburg-Landau (TDGL) equation with thermal noise. The nonlinear interaction term in the TDGL equation is treated within self-consistent Gaussian approximation. The expression of the Nernst signal eN including all the Landau levels is presented in explicit form which is applicable essentially to the whole phase. Our results are compared with the recent experimental data on high-Tc superconductor.

Conformational Asymmetry and Quasicrystal Approximants in Linear Diblock Copolymers

NASA Astrophysics Data System (ADS)

Schulze, Morgan W.; Lewis, Ronald M.; Lettow, James H.; Hickey, Robert J.; Gillard, Timothy M.; Hillmyer, Marc A.; Bates, Frank S.

2017-05-01

Small angle x-ray scattering experiments on three model low molar mass diblock copolymer systems containing minority polylactide and majority hydrocarbon blocks demonstrate that conformational asymmetry stabilizes the Frank-Kasper σ phase. Differences in block flexibility compete with space filling at constant density inducing the formation of polyhedral shaped particles that assemble into this low symmetry ordered state with local tetrahedral coordination. These results confirm predictions from self-consistent field theory that establish the origins of symmetry breaking in the ordering of block polymer melts subjected to compositional and conformational asymmetry.

Game of Life on the Equal Degree Random Lattice

NASA Astrophysics Data System (ADS)

Shao, Zhi-Gang; Chen, Tao

2010-12-01

An effective matrix method is performed to build the equal degree random (EDR) lattice, and then a cellular automaton game of life on the EDR lattice is studied by Monte Carlo (MC) simulation. The standard mean field approximation (MFA) is applied, and then the density of live cells is given ρ=0.37017 by MFA, which is consistent with the result ρ=0.37±0.003 by MC simulation.

On microscopic theory of radiative nuclear reaction characteristics

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

Kamerdzhiev, S. P.; Achakovskiy, O. I., E-mail: oachakovskiy@ippe.ru; Avdeenkov, A. V.

2016-07-15

A survey of some results in the modern microscopic theory of properties of nuclear reactions with gamma rays is given. First of all, we discuss the impact of Phonon Coupling (PC) on the Photon Strength Function (PSF) because it represents the most natural physical source of additional strength found for Sn isotopes in recent experiments that could not be explained within the standard HFB + QRPA approach. The self-consistent version of the Extended Theory of Finite Fermi Systems in the Quasiparticle Time Blocking Approximation is applied. It uses the HFB mean field and includes both the QRPA and PC effectsmore » on the basis of the SLy4 Skyrme force. With our microscopic E1 PSFs, the following properties have been calculated for many stable and unstable even–even semi-magic Sn and Ni isotopes as well as for double-magic {sup 132}Sn and {sup 208}Pb using the reaction codes EMPIRE and TALYS with several Nuclear Level Density (NLD) models: (1) the neutron capture cross sections; (2) the corresponding neutron capture gamma spectra; (3) the average radiative widths of neutron resonances. In all the properties considered, the PC contribution turned out to be significant, as compared with the standard QRPA one, and necessary to explain the available experimental data. The results with the phenomenological so-called generalized superfluid NLD model turned out to be worse, on the whole, than those obtained with the microscopic HFB + combinatorial NLD model. The very topical question about the M1 resonance contribution to PSFs is also discussed.Finally, we also discuss the modern microscopic NLD models based on the self-consistent HFB method and show their relevance to explain the experimental data as compared with the phenomenological models. The use of these self-consistent microscopic approaches is of particular relevance for nuclear astrophysics, but also for the study of double-magic nuclei.« less

A minimal model of self-sustaining turbulence

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

Thomas, Vaughan L.; Gayme, Dennice F.; Farrell, Brian F.

2015-10-15

In this work, we examine the turbulence maintained in a Restricted Nonlinear (RNL) model of plane Couette flow. This model is a computationally efficient approximation of the second order statistical state dynamics obtained by partitioning the flow into a streamwise averaged mean flow and perturbations about that mean, a closure referred to herein as the RNL{sub ∞} model. The RNL model investigated here employs a single member of the infinite ensemble that comprises the covariance of the RNL{sub ∞} dynamics. The RNL system has previously been shown to support self-sustaining turbulence with a mean flow and structural features that aremore » consistent with direct numerical simulations (DNS). Regardless of the number of streamwise Fourier components used in the simulation, the RNL system’s self-sustaining turbulent state is supported by a small number of streamwise varying modes. Remarkably, further truncation of the RNL system’s support to as few as one streamwise varying mode can suffice to sustain the turbulent state. The close correspondence between RNL simulations and DNS that has been previously demonstrated along with the results presented here suggest that the fundamental mechanisms underlying wall-turbulence can be analyzed using these highly simplified RNL systems.« less

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

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

Säkkinen, Niko; Peng, Yang; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem

2015-12-21

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximationsmore » published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.« less

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.

First- and second-order metal-insulator phase transitions and topological aspects of a Hubbard-Rashba system

NASA Astrophysics Data System (ADS)

Marcelino, Edgar

2017-05-01

This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using field theory methods. The results feature a first-order phase transition for any finite value of the chemical potential and quantum criticality for vanishing chemical potential. The Hall conductivity is also computed using the Kubo formula in a mean-field effective Hamiltonian. In the limit of infinite mass the kinetic term vanishes and all the phase transitions are of second order; in this case the spontaneous symmetry-breaking mechanism adds a ferromagnetic metallic phase to the system and features a zero-temperature quantization of the Hall conductivity in the insulating one.

Self-consistency in the phonon space of the particle-phonon coupling model

NASA Astrophysics Data System (ADS)

Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

2018-04-01

In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree-Fock-Roothaan method

NASA Astrophysics Data System (ADS)

Schimeczek, C.; Engel, D.; Wunner, G.

2012-07-01

Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302-311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error), and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into account the shielding of the core potential for outer electrons by inner electrons, and an optimal finite-element decomposition of each individual longitudinal wave function. These measures largely enhance the convergence properties compared to the previous code, and lead to speed-ups by factors up to two orders of magnitude compared with the implementation of the Hartree-Fock-Roothaan method used by Engel and Wunner in [D. Engel, G. Wunner, Phys. Rev. A 78 (2008) 032515]. New version program summaryProgram title: HFFER II Catalogue identifier: AECC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_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.: v 55 130 No. of bytes in distributed program, including test data, etc.: 293 700 Distribution format: tar.gz Programming language: Fortran 95 Computer: Cluster of 1-13 HP Compaq dc5750 Operating system: Linux Has the code been vectorized or parallelized?: Yes, parallelized using MPI directives. RAM: 1 GByte per node Classification: 2.1 External routines: MPI/GFortran, LAPACK, BLAS, FMlib (included in the package) Catalogue identifier of previous version: AECC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 302 Does the new version supersede the previous version?: Yes Nature of problem: Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases. Solution method: The Slater determinants of the atomic wave functions are constructed from single-particle orbitals ψi which are products of a wave function in the z direction (the direction of the magnetic field) and an expansion of the wave function perpendicular to the direction of the magnetic field in terms of Landau states, ψi(ρ,φ,z)=Pi(z)∑n=0NLtinϕni(ρ,φ). The tin are expansion coefficients, and the expansion is cut off at some maximum Landau level quantum number n=NL. In the previous version of the code only the lowest Landau level was included (NL=0), in the new version NL can take values of up to 7. As in the previous version of the code, the longitudinal wave functions are expanded in terms of sixth-order B-splines on finite elements on the z axis, with a combination of equidistant and quadratically widening element borders. Both the B-spline expansion coefficients and the Landau weights tin of all orbitals have to be determined in a doubly self-consistent way: For a given set of Landau weights tin, the system of linear equations for the B-spline expansion coefficients, which is equivalent to the Hartree-Fock equations for the longitudinal wave functions, is solved numerically. In the second step, for frozen B-spline coefficients new Landau weights are determined by minimizing the total energy with respect to the Landau expansion coefficients. Both steps require solving non-linear eigenvalue problems of Roothaan type. The procedure is repeated until convergence of both the B-spline coefficients and the Landau weights is achieved. Reasons for new version: The former version of the code was restricted to the adiabatic approximation, which assumes the quantum dynamics of the electrons in the plane perpendicular to the magnetic field to be fixed in the lowest Landau level, n=0. This approximation is valid only if the magnetic field strengths are large compared to the reference magnetic field BZ, for a nuclear charge Z,BZ=Z24.70108×105 T. Summary of revisions: In the new version, the transverse parts of the orbitals are expanded in terms of Landau states up to n=7, and the expansion coefficients are determined, together with the longitudinal wave functions, in a doubly self-consistent way. Thus the back-reaction of the quantum dynamics along the magnetic field direction on the quantum dynamics in the plane perpendicular to it is taken into account. The new ansatz not only increases the accuracy of the results for energy values and transition strengths obtained so far, but also allows their calculation for magnetic field strengths down to B≳BZ, where the adiabatic approximation fails. Restrictions: Intense magnetic field strengths are required, since the expansion of the transverse single-particle wave functions using 8 Landau levels will no longer produce accurate results if the scaled magnetic field strength parameter βZ=B/BZ becomes much smaller than unity. Unusual features: A huge program speed-up is achieved by making use of pre-calculated binary files. These can be calculated with additional programs provided with this package. Running time: 1-30 min.

The trust-region self-consistent field method in Kohn-Sham density-functional theory.

PubMed

Thøgersen, Lea; Olsen, Jeppe; Köhn, Andreas; Jørgensen, Poul; Sałek, Paweł; Helgaker, Trygve

2005-08-15

The trust-region self-consistent field (TRSCF) method is extended to the optimization of the Kohn-Sham energy. In the TRSCF method, both the Roothaan-Hall step and the density-subspace minimization step are replaced by trust-region optimizations of local approximations to the Kohn-Sham energy, leading to a controlled, monotonic convergence towards the optimized energy. Previously the TRSCF method has been developed for optimization of the Hartree-Fock energy, which is a simple quadratic function in the density matrix. However, since the Kohn-Sham energy is a nonquadratic function of the density matrix, the local energy functions must be generalized for use with the Kohn-Sham model. Such a generalization, which contains the Hartree-Fock model as a special case, is presented here. For comparison, a rederivation of the popular direct inversion in the iterative subspace (DIIS) algorithm is performed, demonstrating that the DIIS method may be viewed as a quasi-Newton method, explaining its fast local convergence. In the global region the convergence behavior of DIIS is less predictable. The related energy DIIS technique is also discussed and shown to be inappropriate for the optimization of the Kohn-Sham energy.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

PubMed

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

On the Role of Global Magnetic Field Configuration in Affecting Ring Current Dynamics

NASA Technical Reports Server (NTRS)

Zheng, Y.; Zaharia, S. G.; Fok, M. H.

2010-01-01

Plasma and field interaction is one important aspect of inner magnetospheric physics. The magnetic field controls particle motion through gradient, curvature drifts and E cross B drift. In this presentation, we show how the global magnetic field affects dynamics of the ring current through simulations of two moderate geomagnetic storms (20 November 2007 and 8-9 March 2008). Preliminary results of coupling the Comprehensive Ring Current Model (CRCM) with a three-dimensional plasma force balance code (to achieve self-consistency in both E and B fields) indicate that inclusion of self-consistency in B tends to mitigate the intensification of the ring current as other similar coupling efforts have shown. In our approach, self-consistency in the electric field is already an existing capability of the CRCM. The magnetic self-consistency is achieved by computing the three-dimensional magnetic field in force balance with anisotropic ring current ion distributions. We discuss the coupling methodology and its further improvement. In addition, comparative studies by using various magnetic field models will be shown. Simulation results will be put into a global context by analyzing the morphology of the ring current, its anisotropy and characteristics ofthe interconnected region 2 field-aligned currents.

Sensitive response of a model of symbiotic ecosystem to seasonal periodic drive

NASA Astrophysics Data System (ADS)

Rekker, A.; Lumi, N.; Mankin, R.

2014-11-01

A symbiotic ecosysytem (metapopulation) is studied by means of the stochastic Lotka-Volterra model with generalized Verhulst self-regulation. The effect of variable environment on the carrying capacities of populations is taken into account as an asymmetric dichotomous noise and as a deterministic periodic stimulus. In the framework of the mean-field theory an explicit self-consistency equation for the system in the long-time limit is presented. Also, expressions for the probability distribution and for the moments of the population size are found. In certain cases the mean population size exhibits large oscillations in time, even if the amplitude of the seasonal environmental drive is small. Particularly, it is shown that the occurrence of large oscillations of the mean population size can be controlled by noise parameters (such as amplitude and correlation time) and by the coupling strength of the symbiotic interaction between species.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Valley-polarized edge pseudomagnetoplasmons in graphene: A two-component hydrodynamic model

NASA Astrophysics Data System (ADS)

Zhang, Ya; Guo, Bin; Zhai, Feng; Jiang, Wei

2018-03-01

By means of a nonlinear two-component hydrodynamic model, we study the valley-polarized collective motion of electrons in a strained graphene sheet. The self-consistent numerical solution in real space indicates the existence of valley-polarized edge plasmons due to a strain-induced pseudomagnetic field. The valley polarization of the edge pseudomagnetoplasmon can occur in a specific valley, depending on the pseudomagnetic field and the electron density in equilibrium. A full valley polarization is achieved at the edge of the graphene sheet for a pseudomagnetic field of tens of Tesla, which is a realistic value in current experimental technologies.

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

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

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

Self-consistent field theory and numerical scheme for calculating the phase diagram of wormlike diblock copolymers

NASA Astrophysics Data System (ADS)

Jiang, Ying; Chen, Jeff Z. Y.

2013-10-01

This paper concerns establishing a theoretical basis and numerical scheme for studying the phase behavior of AB diblock copolymers made of wormlike chains. The general idea of a self-consistent field theory is the combination of the mean-field approach together with a statistical weight that describes the configurational properties of a polymer chain. In recent years, this approach has been extensively used for structural prediction of block copolymers, based on the Gaussian-model description of a polymer chain. The wormlike-chain model has played an important role in the description of polymer systems, covering the semiflexible-to-rod crossover of the polymer properties and the highly stretching regime, which the Gaussian-chain model has difficulties to describe. Although the idea of developing a self-consistent field theory for wormlike chains could be traced back to early development in polymer physics, the solution of such a theory has been limited due to technical difficulties. In particular, a challenge has been to develop a numerical algorithm enabling the calculation of the phase diagram containing three-dimensional structures for wormlike AB diblock copolymers. This paper describes a computational algorithm that combines a number of numerical tricks, which can be used for such a calculation. A phase diagram covering major parameter areas was constructed for the wormlike-chain system and reported by us, where the ratio between the total length and the persistence length of a constituent polymer is suggested as another tuning parameter for the microphase-separated structures; all detailed technical issues are carefully addressed in the current paper.

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.

Self-consistent analysis of radiation and relativistic electron beam dynamics in a helical wiggler using Lienard-Wiechert fields

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

Tecimer, M.; Elias, L.R.

1995-12-31

Lienard-Wiechert (LW) fields, which are exact solutions of the Wave Equation for a point charge in free space, are employed to formulate a self-consistent treatment of the electron beam dynamics and the evolution of the generated radiation in long undulators. In a relativistic electron beam the internal forces leading to the interaction of the electrons with each other can be computed by means of retarded LW fields. The resulting electron beam dynamics enables us to obtain three dimensional radiation fields starting from an initial incoherent spontaneous emission, without introducing a seed wave at start-up. Based on the formalism employed here,more » both the evolution of the multi-bucket electron phase space dynamics in the beam body as well as edges and the relative slippage of the radiation with respect to the electrons in the considered short bunch are naturally embedded into the simulation model. In this paper, we present electromagnetic radiation studies, including multi-bucket electron phase dynamics and angular distribution of radiation in the time and frequency domain produced by a relativistic short electron beam bunch interacting with a circularly polarized magnetic undulator.« less

A Heliosphere Buffeted by Interstellar Turbulence?

NASA Astrophysics Data System (ADS)

Jokipii, J. R.; Giacalone, J.

2014-12-01

Recent observations from IBEX combined with previous measurements from other sources suggest new, local, effects of interstellar turbulence. Observations of various interstellar parameters such as the magnetic field, fluid velocity and electron density, over large spatial scales, have revealed a broadband Kolmogorov spectrum of interstellar turbulence which pervades most of interstellar space. The outer scale (or coherence scale of this turbulence) is found to be approximately 10^19 cm and the inner cutoff scale is less than 1000 km. The root-mean-square relative fluctuation in the fluid and the magnetic-field parameters is of order unity. If this turbulence exists at the heliosphere, the root-mean-square relative fluctuations at 100 (heliospheric) AU scales is approximately 0.1. The recently published value for the change In observed velocity direction for the interstellar flow relative to the heliosphere (Frisch, etal, 2014)is consistent with this. Similarly, interpreting the width of the IBEX ribbon in terms of a fluctuating magnetic field also is in agreement with this picture. Observations of TeV cosmic rays can also be explained. Potential effects of these fluctuations in the interstellar medium on the heliosphere will be discussed. Reference: Frisch, etal, Science, 341, 480

Approximation abilities of neuro-fuzzy networks

NASA Astrophysics Data System (ADS)

Mrówczyńska, Maria

2010-01-01

The paper presents the operation of two neuro-fuzzy systems of an adaptive type, intended for solving problems of the approximation of multi-variable functions in the domain of real numbers. Neuro-fuzzy systems being a combination of the methodology of artificial neural networks and fuzzy sets operate on the basis of a set of fuzzy rules "if-then", generated by means of the self-organization of data grouping and the estimation of relations between fuzzy experiment results. The article includes a description of neuro-fuzzy systems by Takaga-Sugeno-Kang (TSK) and Wang-Mendel (WM), and in order to complement the problem in question, a hierarchical structural self-organizing method of teaching a fuzzy network. A multi-layer structure of the systems is a structure analogous to the structure of "classic" neural networks. In its final part the article presents selected areas of application of neuro-fuzzy systems in the field of geodesy and surveying engineering. Numerical examples showing how the systems work concerned: the approximation of functions of several variables to be used as algorithms in the Geographic Information Systems (the approximation of a terrain model), the transformation of coordinates, and the prediction of a time series. The accuracy characteristics of the results obtained have been taken into consideration.

Quantum Impurity Models as Reference Systems for Strongly Correlated Materials: The Road from the Kondo Impurity Model to First Principles Electronic Structure Calculations with Dynamical Mean-Field Theory

NASA Astrophysics Data System (ADS)

Kotliar, Gabriel

2005-01-01

Dynamical mean field theory (DMFT) relates extended systems (bulk solids, surfaces and interfaces) to quantum impurity models (QIM) satisfying a self-consistency condition. This mapping provides an economic description of correlated electron materials. It is currently used in practical computations of physical properties of real materials. It has also great conceptual value, providing a simple picture of correlated electron phenomena on the lattice, using concepts derived from quantum impurity models such as the Kondo effect. DMFT can also be formulated as a first principles electronic structure method and is applicable to correlated materials.

Bent dark soliton dynamics in two spatial dimensions beyond the mean field approximation

NASA Astrophysics Data System (ADS)

Mistakidis, Simeon; Katsimiga, Garyfallia; Koutentakis, Georgios; Kevrekidis, Panagiotis; Schmelcher, Peter; Theory Group of Fundamental Processes in Quantum Physics Team

2017-04-01

The dynamics of a bented dark soliton embedded in two spatial dimensions beyond the mean-field approximation is explored. We examine the case of a single bented dark soliton comparing the mean-field approximation to a correlated approach that involves multiple orbitals. Fragmentation is generally present and significantly affects the dynamics, especially in the case of stronger interparticle interactions and in that of lower atom numbers. It is shown that the presence of fragmentation allows for the appearance of solitonic and vortex structures in the higher-orbital dynamics. In particular, a variety of excitations including dark solitons in multiple orbitals and vortex-antidark complexes is observed to arise spontaneously within the beyond mean-field dynamics. Deutsche Forschungsgemeinschaft (DFG) in the framework of the SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

Remote sensing of mesospheric electric fields using MF radars

NASA Astrophysics Data System (ADS)

Meek, C. E.; Manson, A. H.; Martynenko, S. I.; Rozumenko, V. T.; Tyrnov, O. F.

2004-07-01

Large mesospheric electric fields can play an essential role in middle atmospheric electrodynamics (see, e.g., Goldberg, R. A., Middle Atmospheric Electrodynamics during MAP, Adv. Space Res. 10 (10) (1990) 209). The V/m electric fields of atmospheric origin can be the possible cause of large variations in the electron collision frequency at mesospheric altitudes, and this provides a unique opportunity to take measurements of electric fields in the lower ionosphere by using remote sensing instruments employing radiowave techniques. A technique has been proposed for making estimates of large mesospheric electric field intensities on the lower edge of the ionosphere by using MF radar data and the inherent effective electron collision frequency. To do this, data collected in Canada and Ukraine were utilized. The developed technique permits the changes in mesospheric electric field intensities to be derived from MF radar data in real time. The statistical analysis of data consistent with large mesospheric electric field intensities in the 60-67km region resulted in the following inferences. There are at least two mechanisms for the generation of large mesospheric electric fields in the mesosphere. The most likely mechanism, with a probability of 60-70%, is the summation of random fields from a large number of elementary small-scale mesospheric generators, which results in a one-parameter Rayleigh distribution of the total large mesospheric electric field intensity E with a mean value of approximately 0.7-0.9V/m in the 60-67km altitude region, or in the corresponding one-parameter exponential distribution of the intensity squared E2 of large mesospheric electric fields. The second mechanism of unknown nature, with 5-15% probability, gives rise to the sporadic appearance of large mesospheric electric field intensities E>2.5V/m with a mean of 4V/m. Statistically significant seasonal differences in the averaged large mesospheric electric field parameters have not been revealed. The probability of the absence of local large mesospheric electric fields amounts to approximately 25% for Ukraine and approximately 30% for Canada. A comparison of the Ukrainian and Canadian data indicates the possible existence of a latitudinal dependence in mean large mesospheric electric field features. Hence, the large electric fields are an additional source of electron heating that must be taken into account in studying a disturbed lower ionosphere and radio wave propagation within it.

Acceleration and collimation of relativistic plasmas ejected by fast rotators

NASA Astrophysics Data System (ADS)

Bogovalov, S. V.

2001-06-01

A stationary self-consistent outflow of a magnetised relativistic plasma from a rotating object with an initially monopole-like magnetic field is investigated in the ideal MHD approximation under the condition sigma U02 > 1, where sigma is the ratio of the Poynting flux over the mass energy flux at the equator and the surface of the star, with U0=gamma 0v0/c and gamma0 the initial four-velocity and Lorentz factor of the plasma. The mechanism of the magnetocentrifugal acceleration and self-collimation of the relativistic plasma is investigated. A jet-like relativistic flow along the axis of rotation is found in the steady-state solution under the condition sigma U02 > 1 with properties predicted analytically. The amount of the collimated matter in the jet is rather small in comparison to the total mass flux in the wind. An explanation for the weak self-collimation of relativistic winds is given.

Microscope self-calibration based on micro laser line imaging and soft computing algorithms

NASA Astrophysics Data System (ADS)

Apolinar Muñoz Rodríguez, J.

2018-06-01

A technique to perform microscope self-calibration via micro laser line and soft computing algorithms is presented. In this technique, the microscope vision parameters are computed by means of soft computing algorithms based on laser line projection. To implement the self-calibration, a microscope vision system is constructed by means of a CCD camera and a 38 μm laser line. From this arrangement, the microscope vision parameters are represented via Bezier approximation networks, which are accomplished through the laser line position. In this procedure, a genetic algorithm determines the microscope vision parameters by means of laser line imaging. Also, the approximation networks compute the three-dimensional vision by means of the laser line position. Additionally, the soft computing algorithms re-calibrate the vision parameters when the microscope vision system is modified during the vision task. The proposed self-calibration improves accuracy of the traditional microscope calibration, which is accomplished via external references to the microscope system. The capability of the self-calibration based on soft computing algorithms is determined by means of the calibration accuracy and the micro-scale measurement error. This contribution is corroborated by an evaluation based on the accuracy of the traditional microscope calibration.

The relationship between the instantaneous velocity field and the rate of moment release in the lithosphere

USGS Publications Warehouse

Pollitz, F.F.

2003-01-01

Instantaneous velocity gradients within the continental lithosphere are often related to the tectonic driving forces. This relationship is direct if the forces are secular, as for the case of loading of a locked section of a subduction interface by the downgoing plate. If the forces are static, as for the case of lateral variations in gravitational potential energy, then velocity gradients can be produced only if the lithosphere has, on average, zero strength. The static force model may be related to the long-term velocity field but not the instantaneous velocity field (typically measured geodetically over a period of several years) because over short time intervals the upper lithosphere behaves elastically. In order to describe both the short- and long-term behaviour of an (elastic) lithosphere-(viscoelastic) asthenosphere system in a self-consistent manner, I construct a deformation model termed the expected interseismic velocity (EIV) model. Assuming that the lithosphere is populated with faults that rupture continually, each with a definite mean recurrence time, and that the Earth is well approximated as a linear elastic-viscoelastic coupled system, I derive a simple relationship between the instantaneous velocity field and the average rate of moment release in the lithosphere. Examples with synthetic fault networks demonstrate that velocity gradients in actively deforming regions may to a large extent be the product of compounded viscoelastic relaxation from past earthquakes on hundreds of faults distributed over large ( ≥106 km2) areas.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

The Evolution of the Cluster X-ray Scaling Relations in the Wide Angle ROSAT Pointed Survey Sample at 0.6 < z < 1.0

NASA Technical Reports Server (NTRS)

Maughan, B. J.; Jones, L. R.; Ebeling, H.; Scharf, C.

2006-01-01

The X-ray properties of a sample of 11 high-redshift (0.6 < z < 1 .O) clusters observed with Chardm and/or XMM-Newton are used to investigate the evolution of the cluster scaling relations. The observed evolution in the normalization of the L-T, M-T, M(sub 2)-T and M-L relations is consistent with simple self-similar predictions, in which the properties of clusters reflect the properties of the Universe at their redshift of observation. Under the assumption that the model of self-similar evolution is correct and that the local systems formed via a single spherical collapse, the high-redshift L-T relation is consistent with the high-z clusters having virialized at a significantly higher redshift than the local systems. The data are also consistent with the more realistic scenario of clusters forming via the continuous accretion of material. The slope of the L-T relation at high redshift (B = 3.32 +/- 0.37) is consistent with the local relation, and significantly steeper than the self-similar prediction of B = 2. This suggests that the same non-gravitational processes are responsible for steepening the local and high-z relations, possibly occurring universally at z is approximately greater than 1 or in the early stages of the cluster formation, prior to their observation. The properties of the intracluster medium at high redshift are found to be similar to those in the local Universe. The mean surface-brightness profile slope for the sample is Beta = 0.66 +/- 0.05, the mean gas mass fractions within R(sub 2500(z)) and R(200(z)) are 0.069 +/- 0.012 and 0.11 +/- 0.02, respectively, and the mean metallicity of the sample is 0.28 +/- 0.11 Z(sub solar).

On the Convenience of Using the Complete Linearization Method in Modelling the BLR of AGN

NASA Astrophysics Data System (ADS)

Patriarchi, P.; Perinotto, M.

The Complete Linearization Method (Mihalas, 1978) consists in the determination of the radiation field (at a set of frequency points), atomic level populations, temperature, electron density etc., by resolving the system of radiative transfer, thermal equilibrium, statistical equilibrium equations simultaneously and self-consistently. Since the system is not linear, it must be solved by iteration after linearization, using a perturbative method, starting from an initial guess solution. Of course the Complete Linearization Method is more time consuming than the previous one. But how great can this disadvantage be in the age of supercomputers? It is possible to approximately evaluate the CPU time needed to run a model by computing the number of multiplications necessary to solve the system.

Quantum transport in antidot arrays in magnetic fields

NASA Astrophysics Data System (ADS)

Ishizaka, Satoshi; Nihey, Fumiyuki; Nakamura, Kazuo; Sone, Jun' Ichi; Ando, Tsuneya

1995-04-01

Transport in antidot arrays in magnetic fields is studied numerically. We calculate the density of states and conductivity tensor by the self-consistent Born approximation. Although peak positions of the density of states agree well with the quantization condition for several short periodic orbits, the behavior of the conductivity tensor is very complicated. Coupling among the periodic orbits causes an oscillation in the Hall conductivity in magnetic fields around the localized peak. In low magnetic fields, the skipping orbit, which runs from an antidot to its neighboring antidot, plays a crucial role for diagonal conductivity, and its coupling with the periodic orbits causes an oscillation in the diagonal conductivity. The resulting magnetoresistance oscillates with a period near one magnetic flux quantum as observed in recent experiments. Furthermore, the oscillation due to the manifestation of Hofstadter's butterfly is present in both the diagonal conductivity and the Hall conductivity.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

NASA Astrophysics Data System (ADS)

Meier, Patrick; Oschetzki, Dominik; Pfeiffer, Florian; Rauhut, Guntram

2015-12-01

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order to allow for routine calculations at this enhanced level of theory. State-averaged vibrational complete active space self-consistent field calculations using mode-specific and state-tailored active spaces were found to be very fast and superior to state-specific calculations or calculations with a uniform active space. Benchmark calculations are presented for trans-diazene and bromoform, which show strong resonances in their vibrational spectra.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

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

Meier, Patrick; Oschetzki, Dominik; Pfeiffer, Florian

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order to allow for routine calculations at this enhanced level of theory. State-averaged vibrational complete active space self-consistent field calculations using mode-specific and state-tailored active spaces were found to be very fast and superior to state-specific calculations or calculations with a uniform active space. Benchmark calculations are presented for trans-diazene and bromoform, which show strong resonances in their vibrational spectra.

Generalizing the correlated chromophore domain model of reversible photodegradation to include the effects of an applied electric field

NASA Astrophysics Data System (ADS)

Anderson, Benjamin; Kuzyk, Mark G.

2014-03-01

All observations of photodegradation and self-healing follow the predictions of the correlated chromophore domain model [Ramini et al., Polym. Chem. 4, 4948 (2013), 10.1039/c3py00263b]. In the present work, we generalize the domain model to describe the effects of an electric field by including induced dipole interactions between molecules in a domain by means of a self-consistent field approach. This electric field correction is added to the statistical mechanical model to calculate the distribution of domains that are central to healing. Also included in the model are the dynamics due to the formation of an irreversibly damaged species, which we propose involves damage to the polymer mediated through energy transfer from a dopant molecule after absorbing a photon. As in previous studies, the model with one-dimensional domains best explains all experimental data of the population as a function of time, temperature, intensity, concentration, and now applied electric field. Though the precise nature of a domain is yet to be determined, the fact that only one-dimensional domain models are consistent with observations suggests that they might be made of correlated dye molecules along polymer chains. Furthermore, the voltage-dependent measurements suggest that the largest polarizability axis of the molecules are oriented perpendicular to the chain.

Extended Lagrangian Excited State Molecular Dynamics

DOE PAGES

Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei; ...

2018-01-09

In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

Extended Lagrangian Excited State Molecular Dynamics

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

Bjorgaard, Josiah August; Sheppard, Daniel Glen; Tretiak, Sergei

In this work, an extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both formore » the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. In conclusion, the XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree–Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).« less

Extended Lagrangian Excited State Molecular Dynamics.

PubMed

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

A BAYESIAN APPROACH TO DERIVING AGES OF INDIVIDUAL FIELD WHITE DWARFS

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

O'Malley, Erin M.; Von Hippel, Ted; Van Dyk, David A., E-mail: ted.vonhippel@erau.edu, E-mail: dvandyke@imperial.ac.uk

2013-09-20

We apply a self-consistent and robust Bayesian statistical approach to determine the ages, distances, and zero-age main sequence (ZAMS) masses of 28 field DA white dwarfs (WDs) with ages of approximately 4-8 Gyr. Our technique requires only quality optical and near-infrared photometry to derive ages with <15% uncertainties, generally with little sensitivity to our choice of modern initial-final mass relation. We find that age, distance, and ZAMS mass are correlated in a manner that is too complex to be captured by traditional error propagation techniques. We further find that the posterior distributions of age are often asymmetric, indicating that themore » standard approach to deriving WD ages can yield misleading results.« less

A switchable polymer layer: Chain folding in end-charged polymer brushes

NASA Astrophysics Data System (ADS)

Heine, David; Wu, David T.

2001-03-01

We use a self-consistent field approximation to model the configurations of end-charged homopolymer and block copolymer brushes in response to an external electric field due to charges on the grafting surface. By varying the charge density on the grafting surface, we can cause the chains either to extend outward, greatly increasing the brush height, or to loop back to the grafting surface. We show that such a copolymer brush can present one block at the exposed surface in the extended state and present the other block in the retracted state. This occurs for both a solvated brush and a dry brush. We also compare these results to those of a modified Alexander-de Gennes model for the end-charged homopolymer brush.

Thermal transport through a spin-phonon interacting junction: A nonequilibrium Green's function method study

NASA Astrophysics Data System (ADS)

Zhang, Zu-Quan; Lü, Jing-Tao

2017-09-01

Using the nonequilibrium Green's function method, we consider heat transport in an insulating ferromagnetic spin chain model with spin-phonon interaction under an external magnetic field. Employing the Holstein-Primakoff transformation to the spin system, we treat the resulted magnon-phonon interaction within the self-consistent Born approximation. We find the magnon-phonon coupling can change qualitatively the magnon thermal conductance in the high-temperature regime. At a spectral mismatched ferromagnetic-normal insulator interface, we also find thermal rectification and negative differential thermal conductance due to the magnon-phonon interaction. We show that these effects can be effectively tuned by the external applied magnetic field, a convenient advantage absent in anharmonic phonon and electron-phonon systems studied before.

Observation of chain stretching in Langmuir diblock copolymer monolayers

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

Factor, B.J.; Lee, L.; Kent, M.S.

1993-10-01

We report observations of chain stretching in diblock copolymer monolayers on the surface of a selective solvent. Using neutron reflectivity, we have studied the concentration profile of the submerged block over a large range of surface density [sigma] (chains per area) for two different molecular weights. The observed increase in the layer thickness is weaker than the [sigma][sup 1/3] prediction of mean-field and scaling theories for the limiting behavior, but is in agreement with recent numerical self-consistent-field calculations by Whitmore and Noolandi [Macromolecules 23, 3321 (1990)].

Berkson error adjustment and other exposure surrogates in occupational case-control studies, with application to the Canadian INTEROCC study.

PubMed

Oraby, Tamer; Sivaganesan, Siva; Bowman, Joseph D; Kincl, Laurel; Richardson, Lesley; McBride, Mary; Siemiatycki, Jack; Cardis, Elisabeth; Krewski, Daniel

2018-05-01

Many epidemiological studies assessing the relationship between exposure and disease are carried out without data on individual exposures. When this barrier is encountered in occupational studies, the subject exposures are often evaluated with a job-exposure matrix (JEM), which consists of mean exposure for occupational categories measured on a comparable group of workers. One of the objectives of the seven-country case-control study of occupational exposure and brain cancer risk, INTEROCC, was to investigate the relationship of occupational exposure to electromagnetic fields (EMF) in different frequency ranges and brain cancer risk. In this paper, we use the Canadian data from INTEROCC to estimate the odds of developing brain tumours due to occupational exposure to EMF. The first step was to find the best EMF exposure surrogate among the arithmetic mean, the geometric mean, and the mean of log-normal exposure distribution for each occupation in the JEM, in comparison to Berkson error adjustments via numerical approximation of the likelihood function. Contrary to previous studies of Berkson errors in JEMs, we found that the geometric mean was the best exposure surrogate. This analysis provided no evidence that cumulative lifetime exposure to extremely low frequency magnetic fields increases brain cancer risk, a finding consistent with other recent epidemiological studies.

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.; Biegel, Bryan A. (Technical Monitor)

2001-01-01

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Self-consistent modeling of self-organized patterns of spots on anodes of DC glow discharges

NASA Astrophysics Data System (ADS)

Bieniek, M. S.; Almeida, P. G. C.; Benilov, M. S.

2018-05-01

Self-organized patterns of spots on a flat metallic anode in a cylindrical glow discharge tube are simulated. A standard model of glow discharges is used, comprising conservation and transport equations for a single species of ion and electrons, written with the use of the drift-diffusion and local-field approximations, and the Poisson equation. Only processes in the near-anode region are considered and the computation domain is the region between the anode and the discharge column. Multiple solutions, existing in the same range of discharge current and describing modes with and without anode spots, are computed for the first time. A reversal of the local anode current density in the spots was found, i.e. mini-cathodes are formed inside the spots or, as one could say, anode spots operate as a unipolar glow discharge. The solutions do not fit into the conventional pattern of self-organization in bistable nonlinear dissipative systems; In particular, the modes are not joined by bifurcations.

Impact ionization processes in the steady state of a driven Mott-insulating layer coupled to metallic leads

NASA Astrophysics Data System (ADS)

Sorantin, Max E.; Dorda, Antonius; Held, Karsten; Arrigoni, Enrico

2018-03-01

We study a simple model of photovoltaic energy harvesting across a Mott-insulating gap consisting of a correlated layer connected to two metallic leads held at different chemical potentials. We address, in particular, the issue of impact ionization, whereby a particle photoexcited to the high-energy part of the upper Hubbard band uses its extra energy to produce a second particle-hole excitation. We find a drastic increase of the photocurrent upon entering the frequency regime where impact ionization is possible. At large values of the Mott gap, where impact ionization is energetically not allowed, we observe a suppression of the current and a piling up of charge in the high-energy part of the upper Hubbard band. Our study is based on a Floquet dynamical mean-field theory treatment of the steady state with the so-called auxiliary master equation approach as impurity solver. We verify that an additional approximation, taking the self-energy diagonal in the Floquet indices, is appropriate for the parameter range we are considering.

Genesis of charge orders in high temperature superconductors

PubMed Central

Tu, Wei-Lin; Lee, Ting-Kuo

2016-01-01

One of the most puzzling facts about cuprate high-temperature superconductors in the lightly doped regime is the coexistence of uniform superconductivity and/or antiferromagnetism with many low-energy charge-ordered states in a unidirectional charge density wave or a bidirectional checkerboard structure. Recent experiments have discovered that these charge density waves exhibit different symmetries in their intra-unit-cell form factors for different cuprate families. Using a renormalized mean-field theory for a well-known, strongly correlated model of cuprates, we obtain a number of charge-ordered states with nearly degenerate energies without invoking special features of the Fermi surface. All of these self-consistent solutions have a pair density wave intertwined with a charge density wave and sometimes a spin density wave. Most of these states vanish in the underdoped regime, except for one with a large d-form factor that vanishes at approximately 19% doping of the holes, as reported by experiments. Furthermore, these states could be modified to have a global superconducting order, with a nodal-like density of states at low energy. PMID:26732076

Impact of network topology on self-organized criticality

NASA Astrophysics Data System (ADS)

Hoffmann, Heiko

2018-02-01

The general mechanisms behind self-organized criticality (SOC) are still unknown. Several microscopic and mean-field theory approaches have been suggested, but they do not explain the dependence of the exponents on the underlying network topology of the SOC system. Here, we first report the phenomena that in the Bak-Tang-Wiesenfeld (BTW) model, sites inside an avalanche area largely return to their original state after the passing of an avalanche, forming, effectively, critically arranged clusters of sites. Then, we hypothesize that SOC relies on the formation process of these clusters, and present a model of such formation. For low-dimensional networks, we show theoretically and in simulation that the exponent of the cluster-size distribution is proportional to the ratio of the fractal dimension of the cluster boundary and the dimensionality of the network. For the BTW model, in our simulations, the exponent of the avalanche-area distribution matched approximately our prediction based on this ratio for two-dimensional networks, but deviated for higher dimensions. We hypothesize a transition from cluster formation to the mean-field theory process with increasing dimensionality. This work sheds light onto the mechanisms behind SOC, particularly, the impact of the network topology.

Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

NASA Astrophysics Data System (ADS)

Stefanucci, G.; Pavlyukh, Y.; Uimonen, A.-M.; van Leeuwen, R.

2014-09-01

We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a straightforward inclusion of vertex diagrams beyond the GW approximation. Our approach consists of a two-step procedure: We first express the approximate many-body self-energy as a product of half-diagrams and then identify the minimal number of half-diagrams to add in order to form a perfect square. The resulting self-energy is an unconventional sum of self-energy diagrams in which the internal lines of half a diagram are time-ordered Green's functions, whereas those of the other half are anti-time-ordered Green's functions, and the lines joining the two halves are either lesser or greater Green's functions. The theory is developed using noninteracting Green's functions and subsequently extended to self-consistent Green's functions. Issues related to the conserving properties of diagrammatic approximations with positive spectral functions are also addressed. As a major application of the formalism we derive the minimal set of additional diagrams to make positive the spectral function of the GW approximation with lowest-order vertex corrections and screened interactions. The method is then applied to vertex corrections in the three-dimensional homogeneous electron gas by using a combination of analytical frequency integrations and numerical Monte Carlo momentum integrations to evaluate the diagrams.

Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-11-15

A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Local self-energies for V and Pd emergent from a nonlocal LDA+FLEX implementation

NASA Astrophysics Data System (ADS)

Savrasov, Sergey Y.; Resta, Giacomo; Wan, Xiangang

2018-04-01

In the spirit of recently developed LDA+U and LDA+DMFT methods, we implement a combination of density functional theory in its local density approximation (LDA) with a k - and ω -dependent self-energy found from diagrammatic fluctuational exchange (FLEX) approximation. The active Hilbert space here is described by the correlated subset of electrons which allows one to tremendously reduce the sizes of the matrices needed to represent charge and spin susceptibilities. The method is perturbative in nature but accounts for both bubble and ladder diagrams and accumulates the physics of momentum-resolved spin fluctuations missing in such popular approach as GW. As an application, we study correlation effects on band structures in V and Pd. The d -electron self-energies emergent from this calculation are found to be remarkably k independent. However, when we compare our calculated electronic mass enhancements against LDA+DMFT, we find that for the longstanding problem of spin fluctuations in Pd, LDA+FLEX delivers a better agreement with experiment, although this conclusion depends on a particular value of the Hubbard U used in the simulation. We also discuss outcomes of a recently proposed combination of k -dependent FLEX with dynamical mean-field theory (DMFT).

Effects of electric field methods on modeling the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics

DOE PAGES

Yu, Yiqun; Jordanova, Vania Koleva; Ridley, Aaron J.; ...

2017-05-10

Here, we report a self-consistent electric field coupling between the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics represented in a kinetic ring current model. This implementation in the model features another self-consistency in addition to its already existing self-consistent magnetic field coupling with plasma. The model is therefore named as Ring current-Atmosphere interaction Model with Self-Consistent magnetic (B) and electric (E) fields, or RAM-SCB-E. With this new model, we explore, by comparing with previously employed empirical Weimer potential, the impact of using self-consistent electric fields on the modeling of storm time global electric potential distribution, plasma sheet particle injection, andmore » the subauroral polarization streams (SAPS) which heavily rely on the coupled interplay between the inner magnetosphere and midlatitude ionosphere. We find the following phenomena in the self-consistent model: (1) The spatially localized enhancement of electric field is produced within 2.5 < L < 4 during geomagnetic active time in the dusk-premidnight sector, with a similar dynamic penetration as found in statistical observations. (2) The electric potential contours show more substantial skewing toward the postmidnight than the Weimer potential, suggesting the resistance on the particles from directly injecting toward the low-L region. (3) The proton flux indeed indicates that the plasma sheet inner boundary at the dusk-premidnight sector is located further away from the Earth than in the Weimer potential, and a “tongue” of low-energy protons extends eastward toward the dawn, leading to the Harang reversal. (4) SAPS are reproduced in the subauroral region, and their magnitude and latitudinal width are in reasonable agreement with data.« less

Effects of electric field methods on modeling the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics

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

Yu, Yiqun; Jordanova, Vania Koleva; Ridley, Aaron J.

Here, we report a self-consistent electric field coupling between the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics represented in a kinetic ring current model. This implementation in the model features another self-consistency in addition to its already existing self-consistent magnetic field coupling with plasma. The model is therefore named as Ring current-Atmosphere interaction Model with Self-Consistent magnetic (B) and electric (E) fields, or RAM-SCB-E. With this new model, we explore, by comparing with previously employed empirical Weimer potential, the impact of using self-consistent electric fields on the modeling of storm time global electric potential distribution, plasma sheet particle injection, andmore » the subauroral polarization streams (SAPS) which heavily rely on the coupled interplay between the inner magnetosphere and midlatitude ionosphere. We find the following phenomena in the self-consistent model: (1) The spatially localized enhancement of electric field is produced within 2.5 < L < 4 during geomagnetic active time in the dusk-premidnight sector, with a similar dynamic penetration as found in statistical observations. (2) The electric potential contours show more substantial skewing toward the postmidnight than the Weimer potential, suggesting the resistance on the particles from directly injecting toward the low-L region. (3) The proton flux indeed indicates that the plasma sheet inner boundary at the dusk-premidnight sector is located further away from the Earth than in the Weimer potential, and a “tongue” of low-energy protons extends eastward toward the dawn, leading to the Harang reversal. (4) SAPS are reproduced in the subauroral region, and their magnitude and latitudinal width are in reasonable agreement with data.« less

Effects of electric field methods on modeling the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics

NASA Astrophysics Data System (ADS)

Yu, Yiqun; Jordanova, Vania K.; Ridley, Aaron J.; Toth, Gabor; Heelis, Roderick

2017-05-01

We report a self-consistent electric field coupling between the midlatitude ionospheric electrodynamics and inner magnetosphere dynamics represented in a kinetic ring current model. This implementation in the model features another self-consistency in addition to its already existing self-consistent magnetic field coupling with plasma. The model is therefore named as Ring current-Atmosphere interaction Model with Self-Consistent magnetic (B) and electric (E) fields, or RAM-SCB-E. With this new model, we explore, by comparing with previously employed empirical Weimer potential, the impact of using self-consistent electric fields on the modeling of storm time global electric potential distribution, plasma sheet particle injection, and the subauroral polarization streams (SAPS) which heavily rely on the coupled interplay between the inner magnetosphere and midlatitude ionosphere. We find the following phenomena in the self-consistent model: (1) The spatially localized enhancement of electric field is produced within 2.5 < L < 4 during geomagnetic active time in the dusk-premidnight sector, with a similar dynamic penetration as found in statistical observations. (2) The electric potential contours show more substantial skewing toward the postmidnight than the Weimer potential, suggesting the resistance on the particles from directly injecting toward the low-L region. (3) The proton flux indeed indicates that the plasma sheet inner boundary at the dusk-premidnight sector is located further away from the Earth than in the Weimer potential, and a "tongue" of low-energy protons extends eastward toward the dawn, leading to the Harang reversal. (4) SAPS are reproduced in the subauroral region, and their magnitude and latitudinal width are in reasonable agreement with data.

Interplay between proton-neutron pairing and deformation in self-conjugated medium mass nuclei

NASA Astrophysics Data System (ADS)

Gambacurta, Danilo; Lacroix, Denis

2016-05-01

We employ a model combining self-consistent mean-field and shell model techniques to study the competition between particle-like and proton-neutron pairing correlations in fp-shell even-even self-conjugate nuclei. Deformation effects are realistically and microscopically described. The resulting approach can give a precise description of pairing correlations and eventually treat the coexistence of different condensate formed of pairs with different total spin/ isospin. The standard BCS calculations are systematically compared with approaches including correlation effects beyond the independent quasi-particle picture. The competition between proton-neutron correlations in the isoscalar and isovector channels is also analyzed, as well as their dependence on the deformation properties.

DNA-DNA interaction beyond the ground state

NASA Astrophysics Data System (ADS)

Lee, D. J.; Wynveen, A.; Kornyshev, A. A.

2004-11-01

The electrostatic interaction potential between DNA duplexes in solution is a basis for the statistical mechanics of columnar DNA assemblies. It may also play an important role in recombination of homologous genes. We develop a theory of this interaction that includes thermal torsional fluctuations of DNA using field-theoretical methods and Monte Carlo simulations. The theory extends and rationalizes the earlier suggested variational approach which was developed in the context of a ground state theory of interaction of nonhomologous duplexes. It shows that the heuristic variational theory is equivalent to the Hartree self-consistent field approximation. By comparison of the Hartree approximation with an exact solution based on the QM analogy of path integrals, as well as Monte Carlo simulations, we show that this easily analytically-tractable approximation works very well in most cases. Thermal fluctuations do not remove the ability of DNA molecules to attract each other at favorable azimuthal conformations, neither do they wash out the possibility of electrostatic “snap-shot” recognition of homologous sequences, considered earlier on the basis of ground state calculations. At short distances DNA molecules undergo a “torsional alignment transition,” which is first order for nonhomologous DNA and weaker order for homologous sequences.

Dark-Bright Soliton Dynamics Beyond the Mean-Field Approximation

NASA Astrophysics Data System (ADS)

Katsimiga, Garyfallia; Koutentakis, Georgios; Mistakidis, Simeon; Kevrekidis, Panagiotis; Schmelcher, Peter; Theory Group of Fundamental Processes in Quantum Physics Team

2017-04-01

The dynamics of dark bright solitons beyond the mean-field approximation is investigated. We first examine the case of a single dark-bright soliton and its oscillations within a parabolic trap. Subsequently, we move to the setting of collisions, comparing the mean-field approximation to that involving multiple orbitals in both the dark and the bright component. Fragmentation is present and significantly affects the dynamics, especially in the case of slower solitons and in that of lower atom numbers. It is shown that the presence of fragmentation allows for bipartite entanglement between the distinguishable species. Most importantly the interplay between fragmentation and entanglement leads to the decay of each of the initial mean-field dark-bright solitons into fast and slow fragmented dark-bright structures. A variety of excitations including dark-bright solitons in multiple (concurrently populated) orbitals is observed. Dark-antidark states and domain-wall-bright soliton complexes can also be observed to arise spontaneously in the beyond mean-field dynamics. Deutsche Forschungsgemeinschaft (DFG) in the framework of the SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

Random phase approximation and cluster mean field studies of hard core Bose Hubbard model

NASA Astrophysics Data System (ADS)

Alavani, Bhargav K.; Gaude, Pallavi P.; Pai, Ramesh V.

2018-04-01

We investigate zero temperature and finite temperature properties of the Bose Hubbard Model in the hard core limit using Random Phase Approximation (RPA) and Cluster Mean Field Theory (CMFT). We show that our RPA calculations are able to capture quantum and thermal fluctuations significantly better than CMFT.

A Second-Order Phase Transition as a Limit of the First-Order Phase Transitions —Coherent Anomalies and Critical Phenomena in the Potts Models—

NASA Astrophysics Data System (ADS)

Katori, Makoto

1988-12-01

A new scheme of the coherent-anomaly method (CAM) is proposed to study critical phenomena in the models for which a mean-field description gives spurious first-order phase transition. A canonical series of mean-field-type approximations are constructed so that the spurious discontinuity should vanish asymptotically as the approximate critical temperature approachs the true value. The true value of the critical exponents β and γ are related to the coherent-anomaly exponents defined among the classical approximations. The formulation is demonstrated in the two-dimensional q-state Potts models for q{=}3 and 4. The result shows that the present method enables us to estimate the critical exponents with high accuracy by using the date of the cluster-mean-field approximations.

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood.

PubMed

Donnellan, M Brent; Kenny, David A; Trzesniewski, Kali H; Lucas, Richard E; Conger, Rand D

2012-12-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development.

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood

PubMed Central

Donnellan, M. Brent; Kenny, David A.; Trzesniewski, Kali H.; Lucas, Richard E.; Conger, Rand D.

2012-01-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development. PMID:23180899

TREDI: A self consistent three-dimensional integration scheme for RF-gun dynamics based on the Lienard-Wiechert potentials formalism

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

Giannessi, Luca; Quattromini, Marcello

1997-06-01

We describe the model for the simulation of charged beam dynamics in radiofrequency injectors used in the three dimensional code TREDI, where the inclusion of space charge fields is obtained by means of the Lienard-Wiechert retarded potentials. The problem of charge screening is analyzed in covariant form and some general recipes for charge assignment and noise reduction are given.

Electromagnetic form factors of singly heavy baryons in the self-consistent SU(3) chiral quark-soliton model

NASA Astrophysics Data System (ADS)

Kim, June-Young; Kim, Hyun-Chul

2018-06-01

The self-consistent chiral quark-soliton model is a relativistic pion mean-field approach in the large Nc limit, which describes both light and heavy baryons on an equal footing. In the limit of the infinitely heavy mass of the heavy quark, a heavy baryon can be regarded as Nc-1 valence quarks bound by the pion mean fields, leaving the heavy quark as a color static source. The structure of the heavy baryon in this scheme is mainly governed by the light-quark degrees of freedom. Based on this framework, we evaluate the electromagnetic form factors of the lowest-lying heavy baryons. The rotational 1 /Nc and strange current quark mass corrections in linear order are considered. We discuss the electric charge and magnetic densities of heavy baryons in comparison with those of the nucleons. The results of the electric charge radii of the positive-charged heavy baryons show explicitly that the heavy baryon is a compact object. The electric form factors are presented. The form factor of Σc++ is compared with that from a lattice QCD. We also discuss the results of the magnetic form factors. The magnetic moments of the baryon sextet with spin 1 /2 and the magnetic radii are compared with other works and the lattice data.

Multiphase mean curvature flows with high mobility contrasts: A phase-field approach, with applications to nanowires

NASA Astrophysics Data System (ADS)

Bretin, Elie; Danescu, Alexandre; Penuelas, José; Masnou, Simon

2018-07-01

The structure of many multiphase systems is governed by an energy that penalizes the area of interfaces between phases weighted by surface tension coefficients. However, interface evolution laws depend also on interface mobility coefficients. Having in mind some applications where highly contrasted or even degenerate mobilities are involved, for which classical phase field models are inapplicable, we propose a new effective phase field approach to approximate multiphase mean curvature flows with mobilities. The key aspect of our model is to incorporate the mobilities not in the phase field energy (which is conventionally the case) but in the metric which determines the gradient flow. We show the consistency of such an approach by a formal analysis of the sharp interface limit. We also propose an efficient numerical scheme which allows us to illustrate the advantages of the model on various examples, as the wetting of droplets on solid surfaces or the simulation of nanowires growth generated by the so-called vapor-liquid-solid method.

Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

NASA Astrophysics Data System (ADS)

Pécoul, S.; Heuraux, S.; Koch, R.; Leclert, G.; Bécoulet, A.; Colas, L.

1999-09-01

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.

Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

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

Pecoul, S.; Heuraux, S.; Koch, R.

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.

Self-consistent hybrid functionals for solids: a fully-automated implementation

NASA Astrophysics Data System (ADS)

Erba, A.

2017-08-01

A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

Dynamic polarizabilities and Van der Waals coefficients for alkali atoms Li, Na and alkali dimer molecules Li2, Na2 and NaLi

NASA Astrophysics Data System (ADS)

Mérawa, M.; Dargelos, A.

1998-07-01

The present paper gives an account of investigations of the polarizability of the alkali atoms Li, Na, diatomics homonuclear and heteronuclear Li2, Na2 and NaLi at SCF (Self Consistent Field) level of approximation and at correlated level, using a time Time-Dependent Gauge Invariant method (TDGI). Our static polarizability values agree with the best experimental and theoretical determinations. The Van der Waals C6 coefficients for the atom-atom, atom-dimer and dimer-dimer interactions have been evaluated. Les polarisabilités des atomes alcalins Li, Na, et des molécules diatomiques homonucléaires et hétéronucléaire Li2, Na2 et NaLi, ont été calculées au niveau SCF (Self Consistent Field) et au niveau corrélé à partir d'une méthode invariante de jauge dépendante du temps(TDGI). Nos valeurs des polarisabilités statiques sont en accord avec les meilleurs déterminations expérimentales et théoriques. Les coefficients C6 de Van de Waals pour les interactions atome-atome, atome-dimère et dimère-dimère ont également été évalués.

Parenting Effects on Self-Efficacy and Self-Esteem in Late Adolescence and How Those Factors Impact Adjustment to College

ERIC Educational Resources Information Center

Smith, Gregory J

2007-01-01

Approximately three months before starting college, 203 high school seniors completed a questionnaire consisting of the General Self-Efficacy Scale, the Rosenberg Self-Esteem Scale, and the Parental Authority Questionnaire (PAQ) assessing their parents' parenting styles. The PAQ yielded scores on three parenting styles originally proposed by…

Modeling of intragranular misorientation and grain fragmentation in polycrystalline materials using the viscoplastic self-consistent formulation

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

Zecevic, Miroslav; Lebensohn, Ricardo A.; McCabe, Rodney J.

In this paper, the recently established methodology to use known algorithmic expressions of the second moments of the stress field in the grains of a polycrystalline aggregate for calculating average fluctuations of lattice rotation rates and the associated average intragranular misorientation distributions using the mean-field viscoplastic self-consistent (VPSC) formulation is extended to solve the coupled problem of considering the effect of intragranular misorientations on stress and rotation rate fluctuations. In turn, these coupled expressions are used to formulate and implement a grain fragmentation (GF) model in VPSC. Case studies, including tension and plane-strain compression of face-centered cubic polycrystals are usedmore » to illustrate the capabilities of the new model. GF-VPSC predictions of intragranular misorientation distributions and texture evolution are compared with experiments and full-field numerical simulations, showing good agreement. In particular, the inclusion of misorientation spreads reduced the intensity of the deformed texture and thus improved the texture predictions. Finally and moreover, considering that intragranular misorientations act as driving forces for recrystallization, the new GF-VPSC formulation is shown to enable modeling of microstructure evolution during deformation and recrystallization, in a computationally efficient manner.« less

Modeling of intragranular misorientation and grain fragmentation in polycrystalline materials using the viscoplastic self-consistent formulation

DOE PAGES

Zecevic, Miroslav; Lebensohn, Ricardo A.; McCabe, Rodney J.; ...

2018-06-15

In this paper, the recently established methodology to use known algorithmic expressions of the second moments of the stress field in the grains of a polycrystalline aggregate for calculating average fluctuations of lattice rotation rates and the associated average intragranular misorientation distributions using the mean-field viscoplastic self-consistent (VPSC) formulation is extended to solve the coupled problem of considering the effect of intragranular misorientations on stress and rotation rate fluctuations. In turn, these coupled expressions are used to formulate and implement a grain fragmentation (GF) model in VPSC. Case studies, including tension and plane-strain compression of face-centered cubic polycrystals are usedmore » to illustrate the capabilities of the new model. GF-VPSC predictions of intragranular misorientation distributions and texture evolution are compared with experiments and full-field numerical simulations, showing good agreement. In particular, the inclusion of misorientation spreads reduced the intensity of the deformed texture and thus improved the texture predictions. Finally and moreover, considering that intragranular misorientations act as driving forces for recrystallization, the new GF-VPSC formulation is shown to enable modeling of microstructure evolution during deformation and recrystallization, in a computationally efficient manner.« less

Reclaiming the Periphery: Automated Kinetic Perimetry for Measuring Peripheral Visual Fields in Patients With Glaucoma.

PubMed

Mönter, Vera M; Crabb, David P; Artes, Paul H

2017-02-01

Peripheral vision is important for mobility, balance, and guidance of attention, but standard perimetry examines only <20% of the entire visual field. We report on the relation between central and peripheral visual field damage, and on retest variability, with a simple approach for automated kinetic perimetry (AKP) of the peripheral field. Thirty patients with glaucoma (median age 68, range 59-83 years; median Mean Deviation -8.0, range -16.3-0.1 dB) performed AKP and static automated perimetry (SAP) (German Adaptive Threshold Estimation strategy, 24-2 test). Automated kinetic perimetry consisted of a fully automated measurement of a single isopter (III.1.e). Central and peripheral visual fields were measured twice on the same day. Peripheral and central visual fields were only moderately related (Spearman's ρ, 0.51). Approximately 90% of test-retest differences in mean isopter radius were < ±4 deg. Relative to the range of measurements in this sample, the retest variability of AKP was similar to that of SAP. Patients with similar central visual field loss can have strikingly different peripheral visual fields, and therefore measuring the peripheral visual field may add clinically valuable information.

Real-Space Multiple-Scattering Theory and Its Applications at Exascale

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

Eisenbach, Markus; Wang, Yang

In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential,more » also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.« less

Multipolar Ewald methods, 1: theory, accuracy, and performance.

PubMed

Giese, Timothy J; Panteva, Maria T; Chen, Haoyuan; York, Darrin M

2015-02-10

The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.

Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

NASA Astrophysics Data System (ADS)

Schuster, Cosima; Gatti, Matteo; Rubio, Angel

2012-09-01

We investigate the electronic and magnetic properties of NiS2, which, by varying the chemical composition substituting S by Se atoms or applying pressure, can be driven across various electronic and magnetic phase transitions. By combining several theoretical methods, we highlight the different role played by the chalcogen dimers and the volume compression in determining the phase transitions, through variations of the chalcogen p bonding-antibonding gap, the crystal-field splitting and the broadening of the bandwidths. While the generalized gradient approximation (GGA) of density-functional theory fails to reproduce the insulating nature of NiS2, it describes well the magnetic boundaries of the phase diagram. The large GGA delocalization error is corrected to a large extent by the use of GGA + U, hybrid functionals or the self-consistent COHSEX + GW approximation. We also discuss the advantages and the shortcomings of the different approximations in the various regions of the phase diagram of this prototypical correlated compound.

Dynamic Kerr effect in a strong uniform AC electric field for interacting polar and polarizable molecules in the mean field approximation

NASA Astrophysics Data System (ADS)

Deshmukh, Snehal D.; Déjardin, Pierre-Michel; Kalmykov, Yuri P.

2017-09-01

Analytical formulas for the electric birefringence response of interacting polar and anisotropically polarizable molecules due to a uniform alternating electric field are derived using Berne's forced rotational diffusion model [B. J. Berne, J. Chem. Phys. 62, 1154 (1975)] in the nonlinear version described by Warchol and Vaughan [J. Chem. Phys. 71, 502 (1979)]. It is found for noninteracting molecules that the signal consists of a frequency-dependent DC component superimposed on an oscillatory part with a frequency twice that of the AC driving field. However, unlike noninteracting molecules, the AC part strongly deviates from its dilute counterpart. This suggests a possible way of motivating new experimental studies of intermolecular interactions involving electro-optical methods and complementary nonlinear dielectric relaxation experiments.

Nature of self-diffusion in two-dimensional fluids

NASA Astrophysics Data System (ADS)

Choi, Bongsik; Han, Kyeong Hwan; Kim, Changho; Talkner, Peter; Kidera, Akinori; Lee, Eok Kyun

2017-12-01

Self-diffusion in a two-dimensional simple fluid is investigated by both analytical and numerical means. We investigate the anomalous aspects of self-diffusion in two-dimensional fluids with regards to the mean square displacement, the time-dependent diffusion coefficient, and the velocity autocorrelation function (VACF) using a consistency equation relating these quantities. We numerically confirm the consistency equation by extensive molecular dynamics simulations for finite systems, corroborate earlier results indicating that the kinematic viscosity approaches a finite, non-vanishing value in the thermodynamic limit, and establish the finite size behavior of the diffusion coefficient. We obtain the exact solution of the consistency equation in the thermodynamic limit and use this solution to determine the large time asymptotics of the mean square displacement, the diffusion coefficient, and the VACF. An asymptotic decay law of the VACF resembles the previously known self-consistent form, 1/(t\\sqrt{{ln}t}), however with a rescaled time.

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

NASA Astrophysics Data System (ADS)

Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N-body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

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

Wu, Xufen; Wang, Yougang; Feix, Martin

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N -body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbitsmore » with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.« less

Controlling Thermodynamic Properties of Ferromagnetic Group-IV Graphene-Like Nanosheets by Dilute Charged Impurity

NASA Astrophysics Data System (ADS)

Yarmohammadi, Mohsen; Mirabbaszadeh, Kavoos

2017-05-01

Using the Kane-Mele Hamiltonian, Dirac theory and self-consistent Born approximation, we investigate the effect of dilute charged impurity on the electronic heat capacity and magnetic susceptibility of two-dimensional ferromagnetic honeycomb structure of group-IV elements including silicene, germanene and stanene within the Green’s function approach. We also find these quantities in the presence of applied external electric field. Our results show that the silicene (stanene) has the maximum (minimum) heat capacity and magnetic susceptibility at uniform electric fields. From the behavior of theses quantities, the band gap has been changed with impurity concentration, impurity scattering strength and electric field. The analysis on the impurity-dependent magnetic susceptibility curves shows a phase transition from ferromagnetic to paramagnetic and antiferromagnetic phases. Interestingly, electronic heat capacity increases (decreases) with impurity concentration in silicene (germanene and stanene) structure.

A new effective correlation mean-field theory for the ferromagnetic spin-1 Blume-Capel model in a transverse crystal field

NASA Astrophysics Data System (ADS)

Roberto Viana, J.; Rodriguez Salmon, Octavio D.; Neto, Minos A.; Carvalho, Diego C.

2018-02-01

A new approximation technique is developed so as to study the quantum ferromagnetic spin-1 Blume-Capel model in the presence of a transverse crystal field in the square lattice. Our proposal consists of approaching the spin system by considering islands of finite clusters whose frontiers are surrounded by noninteracting spins that are treated by the effective-field theory. The resulting phase diagram is qualitatively correct, in contrast to most effective-field treatments, in which the first-order line exhibits spurious behavior by not being perpendicular to the anisotropy axis at low-temperatures. The effect of the transverse anisotropy is also verified by the presence of quantum phase transitions. The possibility of using larger sizes constitutes an advantage to other approaches where the implementation of larger sizes is computationally costly.

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.

Bulk viscosity of strongly interacting matter in the relaxation time approximation

DOE PAGES

Czajka, Alina; Hauksson, Sigtryggur; Shen, Chun; ...

2018-04-24

Here, we show how thermal mean field effects can be incorporated consistently in the hydrodynamical modeling of heavy-ion collisions. The nonequilibrium correction to the distribution function resulting from a temperature-dependent mass is obtained in a procedure which automatically satisfies the Landau matching condition and is thermodynamically consistent. The physics of the bulk viscosity is studied here for Boltzmann and Bose-Einstein gases within the Chapman-Enskog and 14-moment approaches in the relaxation time approximation. Constant and temperature-dependent masses are considered in turn. It is shown that, in the small mass limit, both methods lead to the same value of the ratio ofmore » the bulk viscosity to its relaxation time. The inclusion of a temperature-dependent mass leads to the emergence of the β λ function in that ratio, and it is of the expected parametric form for the Boltzmann gas, while for the Bose-Einstein case it is affected by the infrared cutoff. This suggests that the relaxation time approximation may be too crude to obtain a reliable form of ς/τ R for gases obeying Bose-Einstein statistics.« less

Bulk viscosity of strongly interacting matter in the relaxation time approximation

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

Czajka, Alina; Hauksson, Sigtryggur; Shen, Chun

Here, we show how thermal mean field effects can be incorporated consistently in the hydrodynamical modeling of heavy-ion collisions. The nonequilibrium correction to the distribution function resulting from a temperature-dependent mass is obtained in a procedure which automatically satisfies the Landau matching condition and is thermodynamically consistent. The physics of the bulk viscosity is studied here for Boltzmann and Bose-Einstein gases within the Chapman-Enskog and 14-moment approaches in the relaxation time approximation. Constant and temperature-dependent masses are considered in turn. It is shown that, in the small mass limit, both methods lead to the same value of the ratio ofmore » the bulk viscosity to its relaxation time. The inclusion of a temperature-dependent mass leads to the emergence of the β λ function in that ratio, and it is of the expected parametric form for the Boltzmann gas, while for the Bose-Einstein case it is affected by the infrared cutoff. This suggests that the relaxation time approximation may be too crude to obtain a reliable form of ς/τ R for gases obeying Bose-Einstein statistics.« less

Bulk viscosity of strongly interacting matter in the relaxation time approximation

NASA Astrophysics Data System (ADS)

Czajka, Alina; Hauksson, Sigtryggur; Shen, Chun; Jeon, Sangyong; Gale, Charles

2018-04-01

We show how thermal mean field effects can be incorporated consistently in the hydrodynamical modeling of heavy-ion collisions. The nonequilibrium correction to the distribution function resulting from a temperature-dependent mass is obtained in a procedure which automatically satisfies the Landau matching condition and is thermodynamically consistent. The physics of the bulk viscosity is studied here for Boltzmann and Bose-Einstein gases within the Chapman-Enskog and 14-moment approaches in the relaxation time approximation. Constant and temperature-dependent masses are considered in turn. It is shown that, in the small mass limit, both methods lead to the same value of the ratio of the bulk viscosity to its relaxation time. The inclusion of a temperature-dependent mass leads to the emergence of the βλ function in that ratio, and it is of the expected parametric form for the Boltzmann gas, while for the Bose-Einstein case it is affected by the infrared cutoff. This suggests that the relaxation time approximation may be too crude to obtain a reliable form of ζ /τR for gases obeying Bose-Einstein statistics.

Interfacial thermal transport with strong system-bath coupling: A phonon delocalization effect

NASA Astrophysics Data System (ADS)

He, Dahai; Thingna, Juzar; Cao, Jianshu

2018-05-01

We study the effect of system-bath coupling strength on quantum thermal transport through the interface of two weakly coupled anharmonic molecular chains by using a quantum self-consistent phonon approach. The approach inherently assumes that the two segments (anharmonic molecular chains) are approximately in local thermal equilibrium with respect to the baths that they are connected to and transforms the strongly anharmonic system into an effective harmonic one with a temperature-dependent transmission. Despite the approximations, the approach is ideal for our setup, wherein the weak interfacial coupling guarantees an approximate local thermal equilibrium of each segment and short chain length (less than the phonon mean-free path) ensues from the effective harmonic approximation. Remarkably, the heat current shows a resonant to bi-resonant transition due to the variations in the interfacial coupling and temperature, which is attributed to the delocalization of phonon modes. Delocalization occurs only in the strong system-bath coupling regime and we utilize it to model a thermal rectifier whose ratio can be nonmonotonically tuned not only with the intrinsic system parameters but also with the external temperature.

Monte Carlo shock-like solutions to the Boltzmann equation with collective scattering

NASA Technical Reports Server (NTRS)

Ellison, D. C.; Eichler, D.

1984-01-01

The results of Monte Carlo simulations of steady state shocks generated by a collision operator that isotropizes the particles by means of elastic scattering in some locally defined frame of reference are presented. The simulations include both the back reaction of accelerated particles on the inflowing plasma and the free escape of high-energy particles from finite shocks. Energetic particles are found to be naturally extracted out of the background plasma by the shock process with an efficiency in good quantitative agreement with an earlier analytic approximation (Eichler, 1983 and 1984) and observations (Gosling et al., 1981) of the entire particle spectrum at a quasi-parallel interplanetary shock. The analytic approximation, which allows a self-consistent determination of the effective adiabatic index of the shocked gas, is used to calculate the overall acceleration efficiency and particle spectrum for cases where ultrarelativistic energies are obtained. It is found that shocks of the strength necessary to produce galactic cosmic rays put approximately 15 percent of the shock energy into relativistic particles.

High-Quality Hollow Closed-Pore Silica Antireflection Coatings Based on Styrene-Acrylate Emulsion @ Organic-Inorganic Silica Precursor.

PubMed

Guo, Zhaolong; Zhao, Haixin; Zhao, Wei; Wang, Tao; Kong, Depeng; Chen, Taojing; Zhang, Xiaoyan

2016-05-11

Making use of a facile and low-cost way for the preparation of a hierarchically organized novel hollow closed-pore silica antireflective coating (CHAR) with tailored optical properties and a mechanical reliability is of great interest in the field of solar photovoltaic technology. The process mainly contains two aspects: (1) a styrene-acrylate emulsion @ organic-inorganic silica precursor (SA@OISP) core/shell hierarchical nanostructure, consisting of a sacrificial styrene-acrylate (SA) primary template, was fabricated using a sol-gel method; (2) the self-assembly of the nanostructures leads to SA@OISP nanospheres forming the high-quality hollow closed-pore silica antireflection coating (CHAR) by a dip-coating process and a subsequent calcination treatment. The resulting SA@OISP nanospheres have a mean diameter of 65.2 nm and contained a SA soft core with a mean diameter of approximately 54.8 nm and an organic-inorganic silica precursor (OISP) shell with a thickness of approximately 6-10 nm. Furthermore, the prepared CHAR film exhibited a high transmittance and good ruggedness. An average transmittance (TAV) of 97.64% was obtained, and the value is close to the ideal single-layered antireflection coating (98.09%) over a broad range of wavelengths (from 380 to 1100 nm). The CHAR film showed a stable TAV, with attenuation values of less than 0.8% and 0.43% after the abrasion test and the damp heat test, respectively. The conversion efficiency of the CHAR coating cover solar modules tends to be increased by 3.75%. The promising results obtained in this study suggest that the CHAR film was considered as an essential component of the solar module and were expected to provide additional solar energy harvest under extreme outdoor climates.

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 electromagnetic radiation. The theoretical results delivered by the proposed model agree quite well with the experimental measurements in many aspects. Therefore, the proposed self-consistent model provides an efficient and reliable means for designing ICP sources in various applications such as VLSI fabrication and electrodeless light sources.

Self-assembly behavior of pH- and thermosensitive amphiphilic triblock copolymers in solution: experimental studies and self-consistent field theory simulations.

PubMed

Cai, Chunhua; Zhang, Liangshun; Lin, Jiaping; Wang, Liquan

2008-10-09

We investigated, both experimentally and theoretically, the self-assembly behaviors of pH- and thermosensitive poly(L-glutamic acid)- b-poly(propylene oxide)-b-poly(L-glutamic acid) (PLGA-b-PPO-b-PLGA) triblock copolymers in aqueous solution by means of transmission electron microscopy (TEM), scanning electron microscopy (SEM), dynamic light scattering (DLS), circular dichroism (CD), and self-consistent field theory (SCFT) simulations. Vesicles were observed when the hydrophilic PLGA block length is shorter or the pH value of solution is lower. The vesicles were found to transform to spherical micelles when the PLGA block length increases or its conformation changes from helix to coil with increasing the pH value. In addition, increasing temperature gives rise to a decrease in the size of aggregates, which is related to the dehydration of the PPO segments at higher temperatures. The SCFT simulation results show that the vesicles transform to the spherical micelles with increasing the fraction or statistical length of A block in model ABA triblock copolymer, which corresponds to the increase in the PLGA length or its conformation change from helix to coil in experiments, respectively. The SCFT calculations also provide chain distribution information in the aggregates. On the basis of both experimental and SCFT results, the mechanism of the structure change of the PLGA- b-PPO- b-PLGA aggregates was proposed.

3D Equilibrium Effects Due to RMP Application on DIII-D

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

S. Lazerson, E. Lazarus, S. Hudson, N. Pablant and D. Gates

2012-06-20

The mitigation and suppression of edge localized modes (ELMs) through application of resonant magnetic perturbations (RMPs) in Tokamak plasmas is a well documented phenomenon [1]. Vacuum calculations suggest the formation of edge islands and stochastic regions when RMPs are applied to the axisymmetric equilibria. Self-consistent calculations of the plasma equilibrium with the VMEC [2] and SPEC [3] codes have been performed for an up-down symmetric shot (142603) in DIII-D. In these codes, a self-consistent calculation of the plasma response due to the RMP coils is calculated. The VMEC code globally enforces the constraints of ideal MHD; consequently, a continuously nestedmore » family of flux surfaces is enforced throughout the plasma domain. This approach necessarily precludes the observation of islands or field-line chaos. The SPEC code relaxes the constraints of ideal MHD locally, and allows for islands and field line chaos at or near the rational surfaces. Equilibria with finite pressure gradients are approximated by a set of discrete "ideal-interfaces" at the most irrational flux surfaces and where the strongest pressure gradients are observed. Both the VMEC and SPEC calculations are initialized from EFIT reconstructions of the plasma that are consistent with the experimental pressure and current profiles. A 3D reconstruction using the STELLOPT code, which fits VMEC equilibria to experimental measurements, has also been performed. Comparisons between the equilibria generated by the 3D codes and between STELLOPT and EFIT are presented.« less

3D Equilibrium Effects Due to RMP Application on DIII-D

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

Lazerson, S.; Lazarus, E.; Hudson, S.

2012-06-20

The mitigation and suppression of edge localized modes (ELMs) through application of resonant magnetic perturbations (RMPs) in Tokamak plasmas is a well documented phenomenon. Vacuum calculations suggest the formation of edge islands and stochastic regions when RMPs are applied to the axisymmetric equilibria. Self-consistent calculations of the plasma equilibrium with the VMEC and SPEC codes have been performed for an up-down symmetric shot in DIII-D. In these codes, a self-consistent calculation of the plasma response due to the RMP coils is calculated. The VMEC code globally enforces the constraints of ideal MHD; consequently, a continuously nested family of flux surfacesmore » is enforced throughout the plasma domain. This approach necessarily precludes the observation of islands or field-line chaos. The SPEC code relaxes the constraints of ideal MHD locally, and allows for islands and field line chaos at or near the rational surfaces. Equilibria with finite pressure gradients are approximated by a set of discrete "ideal-interfaces" at the most irrational flux surfaces and where the strongest pressure gradients are observed. Both the VMEC and SPEC calculations are initialized from EFIT reconstructions of the plasma that are consistent with the experimental pressure and current profiles. A 3D reconstruction using the STELLOPT code, which fits VMEC equilibria to experimental measurements, has also been performed. Comparisons between the equilibria generated by the 3D codes and between STELLOPT and EFIT are presented.« less

Triviality of Quantum Electrodynamics Revisited

NASA Astrophysics Data System (ADS)

Djukanovic, D.; Gegelia, J.; Meißner, Ulf-G.

2018-03-01

Quantum electrodynamics is often considered to be a trivial theory. This is based on a number of evidences, both numerical and analytical. One of the strong indications for triviality of QED is the existence of the Landau pole for the running coupling. We show that by treating QED as the leading order approximation of an effective field theory and including the next-to-leading order corrections, the Landau pole is removed. We also analyze the cutoff dependence of the bare coupling at two-loop order and conclude that the conjecture, that for reasons of self-consistency, QED needs to be trivial is a mere artefact of the leading order approximation to the corresponding effective field theory. Supported in part by DFG and NSFC through funds provided to the Sino-German CRC 110 “Symmetries and the Emergence of Structure in QCD” National Natural Science Foundation of under Grant No. 11621131001, DFG under Grant No. TRR110, the Georgian Shota Rustaveli National Science Foundation (Grant FR/417/6-100/14) and the Chinese Academy of Sciences President’s International Fellowship Initiative (PIFI) under Grant No. 2017VMA0025

The free-electron laser - Maxwell's equations driven by single-particle currents

NASA Technical Reports Server (NTRS)

Colson, W. B.; Ride, S. K.

1980-01-01

It is shown that if single particle currents are coupled to Maxwell's equations, the resulting set of self-consistent nonlinear equations describes the evolution of the electron beam and the amplitude and phase of the free-electron-laser field. The formulation is based on the slowly varying amplitude and phase approximation, and the distinction between microscopic and macroscopic scales, which distinguishes the microscopic bunching from the macroscopic pulse propagation. The capabilities of this new theoretical approach become apparent when its predictions for the ultrashort pulse free-electron laser are compared to experimental data; the optical pulse evolution, determined simply and accurately, agrees well with observations.

Analytical description of the transverse Anderson localization of light

NASA Astrophysics Data System (ADS)

Schirmacher, Walter; Leonetti, Marco; Ruocco, Giancarlo

2017-04-01

We develop an analytical theory for describing the transverse localization properties of light beams in optical fibers with lateral disorder. This theory, which starts from the widely used paraxial approximation for the Helmholtz equation of the electric field, is a combination of an effective-medium theory for transverse disorder with the self-consistent localization theory of Vollhardt and Wölfle. We obtain explicit expressions for the dependence of the transverse localization length on the direction along the fiber. These results are in agreement with simulational data published recently by Karbasi et al. In particular we explain the focussing mechanism leading to the establishment of narrow transparent channels along the sample.

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

NASA Astrophysics Data System (ADS)

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

2015-06-01

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

Self-induced polar order of active Brownian particles in a harmonic trap.

PubMed

Hennes, Marc; Wolff, Katrin; Stark, Holger

2014-06-13

Hydrodynamically interacting active particles in an external harmonic potential form a self-assembled fluid pump at large enough Péclet numbers. Here, we give a quantitative criterion for the formation of the pump and show that particle orientations align in the self-induced flow field in surprising analogy to ferromagnetic order where the active Péclet number plays the role of inverse temperature. The particle orientations follow a Boltzmann distribution Φ(p) ∼ exp(Ap(z)) where the ordering mean field A scales with the active Péclet number and polar order parameter. The mean flow field in which the particles' swimming directions align corresponds to a regularized Stokeslet with strength proportional to swimming speed. Analytic mean-field results are compared with results from Brownian dynamics simulations with hydrodynamic interactions included and are found to capture the self-induced alignment very well.

Dynamic properties of the energy loss of multi-MeV charged particles traveling in two-component warm dense plasmas.

PubMed

Fu, Zhen-Guo; Wang, Zhigang; Li, Meng-Lei; Li, Da-Fang; Kang, Wei; Zhang, Ping

2016-12-01

The energy loss of multi-MeV charged particles moving in two-component warm dense plasmas (WDPs) is studied theoretically beyond the random-phase approximation. The short-range correlations between particles are taken into account via dynamic local field corrections (DLFC) in a Mermin dielectric function for two-component plasmas. The mean ionization states are obtained by employing the detailed configuration accounting model. The Yukawa-type effective potential is used to derive the DLFC. Numerically, the DLFC are obtained via self-consistent iterative operations. We find that the DLFC are significant around the maximum of the stopping power. Furthermore, by using the two-component extended Mermin dielectric function model including the DLFC, the energy loss of a proton with an initial energy of ∼15 MeV passing through a WDP of beryllium with an electronic density around the solid value n_{e}≈3×10^{23}cm^{-3} and with temperature around ∼40 eV is estimated numerically. The numerical result is reasonably consistent with the experimental observations [A. B. Zylsta et al., Phys. Rev. Lett. 111, 215002 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.215002]. Our results show that the partial ionization and the dynamic properties should be of importance for the stopping of charged particles moving in the WDP.

Symplectic multiparticle tracking model for self-consistent space-charge simulation

DOE PAGES

Qiang, Ji

2017-01-23

Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multiparticle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

DOE PAGES

Banerjee, Amartya S.; Suryanarayana, Phanish; Pask, John E.

2016-01-21

Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization of DIIS in which Pulay extrapolation is performed at periodic intervals rather than on every self-consistent field iteration, and linear mixing is performed on all other iterations. Lastly, we demonstrate through numerical tests on a wide variety of materials systems in the framework of density functional theory that the proposed generalization of Pulay's method significantly improves its robustness and efficiency.

Symplectic multiparticle tracking model for self-consistent space-charge simulation

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

Qiang, Ji

Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multiparticle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.

Tango

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

Parker, Jeffrey

Tango enables the accelerated numerical solution of the multiscale problem of self-consistent transport and turbulence. Fast turbulence results in fluxes of heat and particles that slowly change the mean profiles of temperature and density. The fluxes are computed by separate turbulence simulation codes; Tang solves for the self-consistent change in mean temperature or density given those fluxes.

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Self-oscillations in field emission nanowire mechanical resonators: a nanometric dc-ac conversion.

PubMed

Ayari, Anthony; Vincent, Pascal; Perisanu, Sorin; Choueib, May; Gouttenoire, Vincent; Bechelany, Mikhael; Cornu, David; Purcell, Stephen T

2007-08-01

We report the observation of self-oscillations in a bottom-up nanoelectromechanical system (NEMS) during field emission driven by a constant applied voltage. An electromechanical model is explored that explains the phenomenon and that can be directly used to develop integrated devices. In this first study, we have already achieved approximately 50% dc/ac (direct to alternating current) conversion. Electrical self-oscillations in NEMS open up a new path for the development of high-speed, autonomous nanoresonators and signal generators and show that field emission (FE) is a powerful tool for building new nanocomponents.

Bifurcation of self-folded polygonal bilayers

NASA Astrophysics Data System (ADS)

Abdullah, Arif M.; Braun, Paul V.; Hsia, K. Jimmy

2017-09-01

Motivated by the self-assembly of natural systems, researchers have investigated the stimulus-responsive curving of thin-shell structures, which is also known as self-folding. Self-folding strategies not only offer possibilities to realize complicated shapes but also promise actuation at small length scales. Biaxial mismatch strain driven self-folding bilayers demonstrate bifurcation of equilibrium shapes (from quasi-axisymmetric doubly curved to approximately singly curved) during their stimulus-responsive morphing behavior. Being a structurally instable, bifurcation could be used to tune the self-folding behavior, and hence, a detailed understanding of this phenomenon is appealing from both fundamental and practical perspectives. In this work, we investigated the bifurcation behavior of self-folding bilayer polygons. For the mechanistic understanding, we developed finite element models of planar bilayers (consisting of a stimulus-responsive and a passive layer of material) that transform into 3D curved configurations. Our experiments with cross-linked Polydimethylsiloxane samples that change shapes in organic solvents confirmed our model predictions. Finally, we explored a design scheme to generate gripper-like architectures by avoiding the bifurcation of stimulus-responsive bilayers. Our research contributes to the broad field of self-assembly as the findings could motivate functional devices across multiple disciplines such as robotics, artificial muscles, therapeutic cargos, and reconfigurable biomedical devices.

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

Unfolding of Proteins: Thermal and Mechanical Unfolding

NASA Technical Reports Server (NTRS)

Hur, Joe S.; Darve, Eric

2004-01-01

We have employed a Hamiltonian model based on a self-consistent Gaussian appoximation to examine the unfolding process of proteins in external - both mechanical and thermal - force elds. The motivation was to investigate the unfolding pathways of proteins by including only the essence of the important interactions of the native-state topology. Furthermore, if such a model can indeed correctly predict the physics of protein unfolding, it can complement more computationally expensive simulations and theoretical work. The self-consistent Gaussian approximation by Micheletti et al. has been incorporated in our model to make the model mathematically tractable by signi cantly reducing the computational cost. All thermodynamic properties and pair contact probabilities are calculated by simply evaluating the values of a series of Incomplete Gamma functions in an iterative manner. We have compared our results to previous molecular dynamics simulation and experimental data for the mechanical unfolding of the giant muscle protein Titin (1TIT). Our model, especially in light of its simplicity and excellent agreement with experiment and simulation, demonstrates the basic physical elements necessary to capture the mechanism of protein unfolding in an external force field.

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.

Networks with fourfold connectivity in two dimensions.

PubMed

Tessier, Frédéric; Boal, David H; Discher, Dennis E

2003-01-01

The elastic properties of planar, C4-symmetric networks under stress and at nonzero temperature are determined by simulation and mean field approximations. Attached at fourfold coordinated junction vertices, the networks are self-avoiding in that their elements (or bonds) may not intersect each other. Two different models are considered for the potential energy of the elements: either Hooke's law springs or flexible tethers (square well potential). For certain ranges of stress and temperature, the properties of the networks are captured by one of several models: at large tensions, the networks behave like a uniform system of square plaquettes, while at large compressions or high temperatures, they display many characteristics of an ideal gas. Under less severe conditions, mean field models with more general shapes (parallelograms) reproduce many essential features of both networks. Lastly, the spring network expands without limit at a two-dimensional tension equal to the force constant of the spring; however, it does not appear to collapse under compression, except at zero temperature.

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.

Multiscale Analysis of Rapidly Rotating Dynamo Simulations

NASA Astrophysics Data System (ADS)

Orvedahl, R.; Calkins, M. A.; Featherstone, N. A.

2017-12-01

The magnetic field of the planets and stars are generated by dynamo action in their electrically conducting fluid interiors. Numerical models of this process solve the fundamental equations of magnetohydrodynamics driven by convection in a rotating spherical shell. Rotation plays an important role in modifying the resulting convective flows and the self-generated magnetic field. We present results of simulating rapidly rotating systems that are unstable to dynamo action. We use the pseudo-spectral code Rayleigh to generate a suite of direct numerical simulations. Each simulation uses the Boussinesq approximation and is characterized by an Ekman number (Ek=ν /Ω L2) of 10-5. We vary the degree of convective forcing to obtain a range of convective Rossby numbers. The resulting flows and magnetic structures are analyzed using a Reynolds decomposition. We determine the relative importance of each term in the scale-separated governing equations and estimate the relevant spatial scales responsible for generating the mean magnetic field.

The Helpfulness of Spiritually Influenced Group Work in Developing Self-Awareness and Self-Esteem: A Preliminary Investigation

PubMed Central

Coholic, Diana

2005-01-01

This paper discusses an exploratory study that investigated the helpfulness of spiritually influenced group work with eight adult women who shared a history of substance abuse. The overall purpose of the group was to help participants develop their self-awareness and self-esteem. The group, which was contextualized in transpersonal theory, was organized around the following themes and experiential exercises: meditation, mindfulness practice, dream work, stream of consciousness writing, the shadow self, and other arts-based processes. Grounded-theory analysis of group sessions and individual interviews with the participants found that the participants perceived the group to be helpful in developing their self-awareness and self-esteem. While the participants identified different aspects of the group as spiritual, making-meaning was one practice that was consistently described as a spiritually sensitive process. The results of this study in this emergent field are promising and suggestions are provided for future research. PMID:16200326

Self-consistent molecular dynamics formulation for electric-field-mediated electrolyte transport through nanochannels

NASA Astrophysics Data System (ADS)

Raghunathan, A. V.; Aluru, N. R.

2007-07-01

A self-consistent molecular dynamics (SCMD) formulation is presented for electric-field-mediated transport of water and ions through a nanochannel connected to reservoirs or baths. The SCMD formulation is compared with a uniform field MD approach, where the applied electric field is assumed to be uniform, for 2nm and 3.5nm wide nanochannels immersed in a 0.5M KCl solution. Reservoir ionic concentrations are maintained using the dual-control-volume grand canonical molecular dynamics technique. Simulation results with varying channel height indicate that the SCMD approach calculates the electrostatic potential in the simulation domain more accurately compared to the uniform field approach, with the deviation in results increasing with the channel height. The translocation times and ionic fluxes predicted by uniform field MD can be substantially different from those predicted by the SCMD approach. Our results also indicate that during a 2ns simulation time K+ ions can permeate through a 1nm channel when the applied electric field is computed self-consistently, while the permeation is not observed when the electric field is assumed to be uniform.

Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

NASA Astrophysics Data System (ADS)

Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

2018-04-01

Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

A simple quantum mechanical treatment of scattering in nanoscale transistors

NASA Astrophysics Data System (ADS)

Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.

2003-05-01

We present a computationally efficient, two-dimensional quantum mechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantum mechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

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

Zhang, DaDi; Zheng, Xiao, E-mail: xz58@ustc.edu.cn; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026

2015-04-21

We explore effects of orbital relaxation on Kohn–Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn–Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn–Sham frontier orbital energies by Hartree–Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scalingmore » correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.« less

Self-sustaining turbulence in a restricted nonlinear model of plane Couette flow

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

Thomas, Vaughan L.; Gayme, Dennice F.; Lieu, Binh K.

2014-10-15

This paper demonstrates the maintenance of self-sustaining turbulence in a restricted nonlinear (RNL) model of plane Couette flow. The RNL system is derived directly from the Navier-Stokes equations and permits higher resolution studies of the dynamical system associated with the stochastic structural stability theory (S3T) model, which is a second order approximation of the statistical state dynamics of the flow. The RNL model shares the dynamical restrictions of the S3T model but can be easily implemented by reducing a DNS code so that it retains only the RNL dynamics. Comparisons of turbulence arising from DNS and RNL simulations demonstrate thatmore » the RNL system supports self-sustaining turbulence with a mean flow as well as structural and dynamical features that are consistent with DNS. These results demonstrate that the simplified RNL system captures fundamental aspects of fully developed turbulence in wall-bounded shear flows and motivate use of the RNL/S3T framework for further study of wall-turbulence.« less

Mean-field approximation for the Sznajd model in complex networks

NASA Astrophysics Data System (ADS)

Araújo, Maycon S.; Vannucchi, Fabio S.; Timpanaro, André M.; Prado, Carmen P. C.

2015-02-01

This paper studies the Sznajd model for opinion formation in a population connected through a general network. A master equation describing the time evolution of opinions is presented and solved in a mean-field approximation. Although quite simple, this approximation allows us to capture the most important features regarding the steady states of the model. When spontaneous opinion changes are included, a discontinuous transition from consensus to polarization can be found as the rate of spontaneous change is increased. In this case we show that a hybrid mean-field approach including interactions between second nearest neighbors is necessary to estimate correctly the critical point of the transition. The analytical prediction of the critical point is also compared with numerical simulations in a wide variety of networks, in particular Barabási-Albert networks, finding reasonable agreement despite the strong approximations involved. The same hybrid approach that made it possible to deal with second-order neighbors could just as well be adapted to treat other problems such as epidemic spreading or predator-prey systems.

Transport toward a well in highly heterogeneous aquifer

NASA Astrophysics Data System (ADS)

Di Dato, Mariaines; de Barros, Felipe P. J.; Bellin, Alberto; Fiori, Aldo

2017-04-01

Solute transport toward a well is a challenging subject in subsurface hydrology since the complexity of the mathematical model is tremendously increased by the non-uniformity of the mean flow and heterogeneity of the formation. Up to date, analytical solutions for such flow configurations are limited to low heterogeneous conditions. On the other hand, numerical simulations in 3D highly heterogeneous formations are computationally expensive and plagued by numerical errors. In this work we propose an analytical solution for the Breakthrough Curve (BTC) at the well for an instantaneous linear injection across the aquifer's thickness for any degree of heterogeneity of the porous medium. Our solution makes use of the Multi Indicator Model-Self Consistent Approximation (MIMSCA), by which the aquifer is conceptualized as an ensemble of blocks of constant hydraulic conductivity K randomly drawn from a lognormal distribution. In order to apply MIMSCA, we assume the flow as locally uniform, given that K is uniform within the block. With this approximation, the travel time to the well is equal to the superposition of the time spent by the solute particle within each block. We emphasize that, despite the approximations introduced, the model is able to reproduce the laboratory experiment of [1] without the need to fit any transport parameters. In this work, we present results for two different injection modes: a resident injection (e.g., residual DNAPL) and a flux proportional injection (e.g., leakage from a passive well). The proposed methodology allows to quantify the BTC at the well as a function of few parameters such as the injection mode and the statistical structure of the aquifer (geometric mean, variance and integral scale of the hydraulic conductivity field). Results illustrate that the release condition has a strong impact on the shape of the BTC. Furthermore, the difference between different injection modes increases with the heterogeneity of the K-field. The importance of the both injection mode and heterogeneity degree are also elucidated on the early and late solute arrival times at the well. Finally, we show how travel times become ergodic only for very thick aquifers, even in case of mild heterogeneity. We emphasize that the present framework has a practical validity, giving an affordable, although approximated, first estimation of mass arrival at an extraction well. References [1] Fernàndez-Garcia, D., T. H. Illangasekare, and H. Rajaram (2004), Conservative and sorptive forced-gradient and uniform flow tracer tests in a three-dimensional laboratory test aquifer, Water Resour. Res., 40, W10103, doi:10.1029/2004WR003112.

Magnetohydrodynamics of atmospheric transients. IV - Nonplane two-dimensional analyses of energy conversion and magnetic field evolution. [during corona following solar flare

NASA Technical Reports Server (NTRS)

Wu, S. T.; Nakagawa, Y.; Han, S. M.; Dryer, M.

1982-01-01

The evolution of the magnetic field and the manner of conversion of thermal energy into different forms in the corona following a solar flare are investigated by means of a nonplane magnetohydrodynamic (MHD) analysis. All three components of magnetic field and velocity are treated in a physically self-consistent manner, with all physical variables as functions of time (t) and two spatial coordinates (r, theta). The difference arising from the initial magnetic field, either twisted (force-free) or non-twisted (potential), is demonstrated. Consideration is given to two initial field topologies (open vs. closed). The results demonstrate that the conversion of magnetic energy is faster for the case of the initially twisted (force-free) field than for the initially untwisted (potential) field. In addition, the twisted field is found to produce a complex structure of the density enhancements.

Density-functional energy gaps of solids demystified

NASA Astrophysics Data System (ADS)

Perdew, John P.; Ruzsinszky, Adrienn

2018-06-01

The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?

Low-temperature elastic properties of YbSbPt probed by ultrasound measurements

NASA Astrophysics Data System (ADS)

Nakanishi, Y.; Takahashi, S.; Ohyama, R.; Hasegawa, J.; Nakamura, M.; Suzuki, H.; Yoshizawa, M.

2018-03-01

The elastic properties of a single crystal of the half-Heusler compound YbSbPt have been investigated by means of the ultrasonic measurement. In particular, careful measurements of the temperature (T) dependent elastic constant C 11(T) was performed in the vicinity of its phase transition point near T N of 0.5 K. A clear step-like anomaly accompanied by spin-density-wave type antiferromagnetic (AFM) phase transition was found in the C 11(T) curve. The low-temperature magnetic phase diagram is proposed on the basis of the results. The phase diagram consists of, at least two main distinct phases: a low-field and high-field regime with a transition field of approximately 0.6 T at zero field. We discuss the low-temperature elastic property based on analysis of Landau-type free energy.

Analytical solution for the diffusion of a capacitor discharge generated magnetic field pulse in a conductor

NASA Astrophysics Data System (ADS)

Grants, Ilmārs; Bojarevičs, Andris; Gerbeth, Gunter

2016-06-01

Powerful forces arise when a pulse of a magnetic field in the order of a few tesla diffuses into a conductor. Such pulses are used in electromagnetic forming, impact welding of dissimilar materials and grain refinement of solidifying alloys. Strong magnetic field pulses are generated by the discharge current of a capacitor bank. We consider analytically the penetration of such pulse into a conducting half-space. Besides the exact solution we obtain two simple self-similar approximate solutions for two sequential stages of the initial transient. Furthermore, a general solution is provided for the external field given as a power series of time. Each term of this solution represents a self-similar function for which we obtain an explicit expression. The validity range of various approximate analytical solutions is evaluated by comparison to the exact solution.

Impact of online education on intern behaviour around joint commission national patient safety goals: a randomised trial.

PubMed

Shaw, Tim J; Pernar, Luise I; Peyre, Sarah E; Helfrick, John F; Vogelgesang, Kaitlin R; Graydon-Baker, Erin; Chretien, Yves; Brown, Elizabeth J; Nicholson, James C; Heit, Jeremy J; Co, John Patrick T; Gandhi, Tejal

2012-10-01

To compare the effectiveness of two types of online learning methodologies for improving the patient-safety behaviours mandated in the Joint Commission National Patient Safety Goals (NPSG). This randomised controlled trial was conducted in 2010 at Massachusetts General Hospital and Brigham and Women's Hospital (BWH) in Boston USA. Incoming interns were randomised to either receive an online Spaced Education (SE) programme consisting of cases and questions that reinforce over time, or a programme consisting of an online slide show followed by a quiz (SQ). The outcome measures included NPSG-knowledge improvement, NPSG-compliant behaviours in a simulation scenario, self-reported confidence in safety and quality, programme acceptability and programme relevance. Both online learning programmes improved knowledge retention. On four out of seven survey items measuring satisfaction and self-reported confidence, the proportion of SE interns responding positively was significantly higher (p<0.05) than the fraction of SQ interns. SE interns demonstrated a mean 4.79 (36.6%) NPSG-compliant behaviours (out of 13 total), while SQ interns completed a mean 4.17 (32.0%) (p=0.09). Among those in surgical fields, SE interns demonstrated a mean 5.67 (43.6%) NPSG-compliant behaviours, while SQ interns completed a mean 2.33 (17.9%) (p=0.015). Focus group data indicates that SE was more contextually relevant than SQ, and significantly more engaging. While both online methodologies improved knowledge surrounding the NPSG, SE was more contextually relevant to trainees and was engaging. SE impacted more significantly on both self-reported confidence and the behaviour of surgical residents in a simulated scenario.

International epidemiology of child and adolescent psychopathology ii: integration and applications of dimensional findings from 44 societies.

PubMed

Rescorla, Leslie; Ivanova, Masha Y; Achenbach, Thomas M; Begovac, Ivan; Chahed, Myriam; Drugli, May Britt; Emerich, Deisy Ribas; Fung, Daniel S S; Haider, Mariam; Hansson, Kjell; Hewitt, Nohelia; Jaimes, Stefanny; Larsson, Bo; Maggiolini, Alfio; Marković, Jasminka; Mitrović, Dragan; Moreira, Paulo; Oliveira, João Tiago; Olsson, Martin; Ooi, Yoon Phaik; Petot, Djaouida; Pisa, Cecilia; Pomalima, Rolando; da Rocha, Marina Monzani; Rudan, Vlasta; Sekulić, Slobodan; Shahini, Mimoza; de Mattos Silvares, Edwiges Ferreira; Szirovicza, Lajos; Valverde, José; Vera, Luis Anderssen; Villa, Maria Clara; Viola, Laura; Woo, Bernardine S C; Zhang, Eugene Yuqing

2012-12-01

To build on Achenbach, Rescorla, and Ivanova (2012) by (a) reporting new international findings for parent, teacher, and self-ratings on the Child Behavior Checklist, Youth Self-Report, and Teacher's Report Form; (b) testing the fit of syndrome models to new data from 17 societies, including previously underrepresented regions; (c) testing effects of society, gender, and age in 44 societies by integrating new and previous data; (d) testing cross-society correlations between mean item ratings; (e) describing the construction of multisociety norms; (f) illustrating clinical applications. Confirmatory factor analyses (CFAs) of parent, teacher, and self-ratings, performed separately for each society; tests of societal, gender, and age effects on dimensional syndrome scales, DSM-oriented scales, Internalizing, Externalizing, and Total Problems scales; tests of agreement between low, medium, and high ratings of problem items across societies. CFAs supported the tested syndrome models in all societies according to the primary fit index (Root Mean Square Error of Approximation [RMSEA]), but less consistently according to other indices; effect sizes were small-to-medium for societal differences in scale scores, but very small for gender, age, and interactions with society; items received similarly low, medium, or high ratings in different societies; problem scores from 44 societies fit three sets of multisociety norms. Statistically derived syndrome models fit parent, teacher, and self-ratings when tested individually in all 44 societies according to RMSEAs (but less consistently according to other indices). Small to medium differences in scale scores among societies supported the use of low-, medium-, and high-scoring norms in clinical assessment of individual children. Copyright © 2012 American Academy of Child and Adolescent Psychiatry. Published by Elsevier Inc. All rights reserved.

Nature of self-diffusion in two-dimensional fluids

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

Choi, Bongsik; Han, Kyeong Hwan; Kim, Changho

Self-diffusion in a two-dimensional simple fluid is investigated by both analytical and numerical means. We investigate the anomalous aspects of self-diffusion in two-dimensional fluids with regards to the mean square displacement, the time-dependent diffusion coefficient, and the velocity autocorrelation function (VACF) using a consistency equation relating these quantities. Here, we numerically confirm the consistency equation by extensive molecular dynamics simulations for finite systems, corroborate earlier results indicating that the kinematic viscosity approaches a finite, non-vanishing value in the thermodynamic limit, and establish the finite size behavior of the diffusion coefficient. We obtain the exact solution of the consistency equation in the thermodynamic limit and use this solution to determine the large time asymptotics of the mean square displacement, the diffusion coefficient, and the VACF. An asymptotic decay law of the VACF resembles the previously known self-consistent form, 1/(more » $$t\\sqrt{In t)}$$ however with a rescaled time.« less

Nature of self-diffusion in two-dimensional fluids

DOE PAGES

Choi, Bongsik; Han, Kyeong Hwan; Kim, Changho; ...

2017-12-18

Self-diffusion in a two-dimensional simple fluid is investigated by both analytical and numerical means. We investigate the anomalous aspects of self-diffusion in two-dimensional fluids with regards to the mean square displacement, the time-dependent diffusion coefficient, and the velocity autocorrelation function (VACF) using a consistency equation relating these quantities. Here, we numerically confirm the consistency equation by extensive molecular dynamics simulations for finite systems, corroborate earlier results indicating that the kinematic viscosity approaches a finite, non-vanishing value in the thermodynamic limit, and establish the finite size behavior of the diffusion coefficient. We obtain the exact solution of the consistency equation in the thermodynamic limit and use this solution to determine the large time asymptotics of the mean square displacement, the diffusion coefficient, and the VACF. An asymptotic decay law of the VACF resembles the previously known self-consistent form, 1/(more » $$t\\sqrt{In t)}$$ however with a rescaled time.« less

The standard mean-field treatment of inter-particle attraction in classical DFT is better than one might expect

NASA Astrophysics Data System (ADS)

Archer, Andrew J.; Chacko, Blesson; Evans, Robert

2017-07-01

In classical density functional theory (DFT), the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a somewhat crude treatment as the resulting functional generates the simple random phase approximation (RPA) for the bulk fluid pair direct correlation function. We explain why using standard mean-field DFT to describe inhomogeneous fluid structure and thermodynamics is more accurate than one might expect based on this observation. By considering the pair correlation function g(x) and structure factor S(k) of a one-dimensional model fluid, for which exact results are available, we show that the mean-field DFT, employed within the test-particle procedure, yields results much superior to those from the RPA closure of the bulk Ornstein-Zernike equation. We argue that one should not judge the quality of a DFT based solely on the approximation it generates for the bulk pair direct correlation function.

Earth's structure and evolution inferred from topography, gravity, and seismicity.

NASA Astrophysics Data System (ADS)

Watkinson, A. J.; Menard, J.; Patton, R. L.

2016-12-01

Earth's wavelength-dependent response to loading, reflected in observed topography, gravity, and seismicity, can be interpreted in terms of a stack of layers under the assumption of transverse isotropy. The theory of plate tectonics holds that the outermost layers of this stack are mobile, produced at oceanic ridges, and consumed at subduction zones. Their toroidal motions are generally consistent with those of several rigid bodies, except in the world's active mountain belts where strains are partitioned and preserved in tectonite fabrics. Even portions of the oceanic lithosphere exhibit non-rigid behavior. Earth's gravity-topography cross-spectrum exhibits notable variations in signal amplitude and character at spherical harmonic degrees l=13, 116, 416, and 1389. Corresponding Cartesian wavelengths are approximately equal to the respective thicknesses of Earth's mantle, continental mantle lithosphere, oceanic thermal lithosphere, and continental crust, all known from seismology. Regional variations in seismic moment release with depth, derived from the global Centroid Moment Tensor catalog, are also evident in the crust and mantle lithosphere. Combined, these observations provide powerful constraints for the structure and evolution of the crust, mantle lithosphere, and mantle as a whole. All that is required is a dynamically consistent mechanism relating wavelength to layer thickness and shear-strain localization. A statistically-invariant 'diharmonic' relation exhibiting these properties appears as the leading order approximation to toroidal motions on a self-gravitating body of differential grade-2 material. We use this relation, specifically its predictions of weakness and rigidity, and of folding and shear banding response as a function of wavelength-to-thickness ratio, to interpret Earth's gravity, topography, and seismicity in four-dimensions. We find the mantle lithosphere to be about 255-km thick beneath the Himalaya and the Andes, and the long-wavelength (l < 14) low-amplitude portion of Earth's gravity field to be consistent with loading of the mesosphere by subducted slabs. The Earth that emerges from this work might be characterized as a self-gravitating, self-peeling onion.

Functional level-set derivative for a polymer self consistent field theory Hamiltonian

NASA Astrophysics Data System (ADS)

Ouaknin, Gaddiel; Laachi, Nabil; Bochkov, Daniil; Delaney, Kris; Fredrickson, Glenn H.; Gibou, Frederic

2017-09-01

We derive functional level-set derivatives for the Hamiltonian arising in self-consistent field theory, which are required to solve free boundary problems in the self-assembly of polymeric systems such as block copolymer melts. In particular, we consider Dirichlet, Neumann and Robin boundary conditions. We provide numerical examples that illustrate how these shape derivatives can be used to find equilibrium and metastable structures of block copolymer melts with a free surface in both two and three spatial dimensions.

The self-organization of snow surfaces and the growth of sastrugi

NASA Astrophysics Data System (ADS)

Kochanski, K.; Bertholet, C.; Anderson, R. S.; Tucker, G. E.

2017-12-01

Seasonal snow covers approximately 15% of the surface of the Earth. The majority of this snow is found on tundra, ice sheets, and sea ice. These windswept snow surfaces self-organize into depositional bedforms, such as ripples, barchan dunes, and transverse waves, and erosional bedforms, such as anvil-shaped sastrugi. Previous researchers have shown that these bedforms influence the reflectivity, thermal conductivity, and aerodynamic roughness of the surface. For the past two winters, we have observed the growth and movement of snow bedforms on Niwot Ridge, Colorado, at an elevation of 3500m. We have observed that (1) when wind speeds are below 3m/s, snow surfaces can be smooth, (2) when winds are higher than 3m/s during and immediately following a storm, the smooth surface is unstable and self-organizes into a field of dunes, (3) as snow begins to harden, it forms erosional bedforms that are characterized by vertical edges facing upwind (4) between 12 and 48 hours after each snowfall, alternating stripes of erosional and depositional bedforms occur, and (5) within 60 hours of each storm, the surface self-organizes into a field of sastrugi, which remains stable until it melts or becomes buried by the next snowfall. Polar researchers should therefore expect snow-covered surfaces to be characterized by fields of bedforms, which evolve in response to variations in snow delivery, windspeed, and periods of sintering. Smooth drifts may be found in sheltered and forested regions. On most ice sheets and sea ice where snowfall is frequent, the typical surface is likely to consist of an evolving mix of depositional and erosional bedforms. Where snowfall is infrequent, for example in Antarctica, the surface will be dominated by sastrugi fields.

Field theoretical prediction of a property of the tropical cyclone

NASA Astrophysics Data System (ADS)

Spineanu, F.; Vlad, M.

2014-01-01

The large scale atmospheric vortices (tropical cyclones, tornadoes) are complex physical systems combining thermodynamics and fluid-mechanical processes. The late phase of the evolution towards stationarity consists of the vorticity concentration, a well known tendency to self-organization , an universal property of the two-dimensional fluids. It may then be expected that the stationary state of the tropical cyclone has the same nature as the vortices of many other systems in nature: ideal (Euler) fluids, superconductors, Bose-Einsetin condensate, cosmic strings, etc. Indeed it was found that there is a description of the atmospheric vortex in terms of a classical field theory. It is compatible with the more conventional treatment based on conservation laws, but the field theoretical model reveals properties that are almost inaccessible to the conventional formulation: it identifies the stationary states as being close to self-duality. This is of highest importance: the self-duality is known to be the origin of all coherent structures known in natural systems. Therefore the field theoretical (FT) formulation finds that the cuasi-coherent form of the atmospheric vortex (tropical cyclone) at stationarity is an expression of this particular property. In the present work we examine a strong property of the tropical cyclone, which arises in the FT formulation in a natural way: the equality of the masses of the particles associated to the matter field and respectively to the gauge field in the FT model is translated into the equality between the maximum radial extension of the tropical cyclone and the Rossby radius. For the cases where the FT model is a good approximation we calculate characteristic quantities of the tropical cyclone and find good comparison with observational data.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3

NASA Astrophysics Data System (ADS)

Vaitheeswaran, G.; Kanchana, V.; Zhang, Xinxin; Ma, Yanming; Svane, A.; Christensen, N. E.

2016-08-01

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF3, CsCaF3 and BaLiF3.

PubMed

Vaitheeswaran, G; Kanchana, V; Zhang, Xinxin; Ma, Yanming; Svane, A; Christensen, N E

2016-08-10

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent [Formula: see text] approximation. The [Formula: see text] calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Dynamic Coupling of Quasi-Electrostatic Thundercloud Fields to the Mesosphere and Lower Ionosphere: Sprites and Jets

NASA Technical Reports Server (NTRS)

Pasko, Victor Petrovich

1996-01-01

Red Sprites and Blue Jets are two different types of recently discovered optical flashes ob- served above large thunderstorm systems. Sprites are luminous glows occurring at altitudes typically ranging from approximately 50 to 90 km. In video they exhibit a red color at their top which gradually changes to blue at lower altitudes. Sprites may occur singly or in clusters of two or more. The lateral extent of "unit" sprites is typically 5-10 km and they endure for several milliseconds. Jets are upward moving (approximately 100 km/s) highly collimated beams of luminosity, emanating from the tops of thunderclouds, extending up to approximately 50 km altitude and exhibiting a primarily blue color. We propose that sprites result from large electric field transients capable of causing electron heating, breakdown ionization and excitation of optical emissions at mesospheric altitudes following the removal of thundercloud charge by a cloud-to-ground discharge. Depending on the history of charge accumulation and removal, and the distribution of ambient atmospheric conductivity, the breakdown region may have the shape of vertically oriented ionization column(s). Results of a two-dimensional and self consistent quasi-electrostatic (QE) model indicate that most of the observed features of sprites can be explained in terms of the formation and self-driven propagation of streamer type channels of breakdown ionization. Comparison of the optical emission intensities of the 1st and 2nd positive bands of N2, Meinel and 1st negative bands of N2(+) and the 1st negative band of O2(+) demonstrates that the 1st positive band of N2 is the dominant optical emission in the altitude range approximately 50-90 km, which accounts for the observed red color of sprites. Optical emissions of the 1st and 2nd positive bands of N2 occur in carrot-like vertical structures with typical transverse dimension approximately 5-10 km which can span an altitude range from approximately 80 km to well below approximately 50 km. The appearance of optical emissions associated with sprites can be delayed in time (approximately 1-20 ms) with respect to the causative cloud to ground discharge. Theoretical model results are found to be in good agreement with recent video, photometric and spectral measurements of sprites.

Molecular Interaction Control in Diblock Copolymer Blends and Multiblock Copolymers with Opposite Phase Behaviors

NASA Astrophysics Data System (ADS)

Cho, Junhan

2014-03-01

Here we show how to control molecular interactions via mixing AB and AC diblock copolymers, where one copolymer exhibits upper order-disorder transition and the other does lower disorder-order transition. Linear ABC triblock copolymers possessing both barotropic and baroplastic pairs are also taken into account. A recently developed random-phase approximation (RPA) theory and the self-consistent field theory (SCFT) for general compressible mixtures are used to analyze stability criteria and morphologies for the given systems. It is demonstrated that the copolymer systems can yield a variety of phase behaviors in their temperature and pressure dependence upon proper mixing conditions and compositions, which is caused by the delicate force fields generated in the systems. We acknowledge the financial support from National Research Foundation of Korea and Center for Photofunctional Energy Materials.

Numerical binary black hole mergers in dynamical Chern-Simons gravity: Scalar field

NASA Astrophysics Data System (ADS)

Okounkova, Maria; Stein, Leo C.; Scheel, Mark A.; Hemberger, Daniel A.

2017-08-01

Testing general relativity in the nonlinear, dynamical, strong-field regime of gravity is one of the major goals of gravitational wave astrophysics. Performing precision tests of general relativity (GR) requires numerical inspiral, merger, and ringdown waveforms for binary black hole (BBH) systems in theories beyond GR. Currently, GR and scalar-tensor gravity are the only theories amenable to numerical simulations. In this article, we present a well-posed perturbation scheme for numerically integrating beyond-GR theories that have a continuous limit to GR. We demonstrate this scheme by simulating BBH mergers in dynamical Chern-Simons gravity (dCS), to linear order in the perturbation parameter. We present mode waveforms and energy fluxes of the dCS pseudoscalar field from our numerical simulations. We find good agreement with analytic predictions at early times, including the absence of pseudoscalar dipole radiation. We discover new phenomenology only accessible through numerics: a burst of dipole radiation during merger. We also quantify the self-consistency of the perturbation scheme. Finally, we estimate bounds that GR-consistent LIGO detections could place on the new dCS length scale, approximately ℓ≲O (10 ) km .

The value of videotape in mock oral board examinations.

PubMed

Kozol, Robert; Giles, Matthew; Voytovich, Anthony

2004-01-01

To determine the impact on self-perception, of having residents view their own performance (taped) on mock oral board examinations. Self-evaluation-intervention-self-evaluation design. Third-, fourth-, and fifth-year residents evaluated themselves after each examination(room) during mock oral examinations. Residents reviewed the examination on videotape and re-evaluated themselves. University Medical Center. Twenty surgical residents from the third, fourth, and fifth years of training. Mean scores in 6 categories based on a 5-point Likert scale. Scores by examiners plus pre- and post-video viewing self-scores were compared. We found that residents consistently underestimated their performance on the examination. Viewing their videotapes resulted in revised self-scores, which were more consistent with scores of the examiners. All scores will be presented in sequence as follows: Mean score by examiners, mean self-score pre-tape viewing and mean self-score post-tape viewing. For professionalism, scores were 4.63, 4.15, and 4.43, p = 0.047. For organization, 3.91, 3.27, and 3.63, p = 0.007. For decision making, 4.02, 3.42, and 3.72, p = 0.033. P-values reflect the comparison of resident self-scores pre- and post-tape viewing. Analysis of variance comparison of scores in various rooms (different examiners) revealed no significant difference in scores based on rooms (different examiners). Evaluations according to rooms (different examiners) were not statistically different, supporting inter-rater reliability. There was consistent improvement in knowledge and decision making with advanced years of training, supporting internal validity of the examination. Videotape viewing results in revised resident self-scores, which are more consistent with scores given by the examiners. Tape viewing significantly affected resident self-scores in professionalism, organization, and decision-making.

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

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

Cai, Libing; Wang, Jianguo, E-mail: wanguiuc@mail.xjtu.edu.cn; Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024

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 spacemore » 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.« less

Transport properties of C and O in UN fuels

NASA Astrophysics Data System (ADS)

Schuler, Thomas; Lopes, Denise Adorno; Claisse, Antoine; Olsson, Pär

2017-03-01

Uranium nitride fuel is considered for fast reactors (GEN-IV generation and space reactors) and for light water reactors as a high-density fuel option. Despite this large interest, there is a lack of information about its behavior for in-pile and out-of-pile conditions. From the present literature, it is known that C and O impurities have significant influence on the fuel performance. Here we perform a systematic study of these impurities in the UN matrix using electronic-structure calculations of solute-defect interactions and microscopic jump frequencies. These quantities were calculated in the DFT +U approximation combined with the occupation matrix control scheme, to avoid convergence to metastable states for the 5 f levels. The transport coefficients of the system were evaluated with the self-consistent mean-field theory. It is demonstrated that carbon and oxygen impurities have different diffusion properties in the UN matrix, with O atoms having a higher mobility, and C atoms showing a strong flux coupling anisotropy. The kinetic interplay between solutes and vacancies is expected to be the main cause for surface segregation, as incorporation energies show no strong thermodynamic segregation preference for (001) surfaces compared with the bulk.

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

NASA Astrophysics Data System (ADS)

Thomas, A. G. R.

2011-03-01

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

Attractive electron-electron interactions within robust local fitting approximations.

PubMed

Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo

2013-06-30

An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all Hartree-Fock and Kohn-Sham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. Copyright © 2013 Wiley Periodicals, Inc.

Multifrequency observations of the radio continuum emission from NGC 253. 1: Magnetic fields and rotation measures in the bar and halo

NASA Astrophysics Data System (ADS)

Beck, R.; Carilli, C. L.; Holdaway, M. A.; Klein, U.

1994-12-01

Radio continuum observations of the spiral galaxy NGC 253 with the Effelsberg and Very Large Array (VLA) telescopes reveal polarized emission from the bar and halo regions. Within the bar Faraday depolarization is strong at 1.5 and 5 GHz, due to ionized gas with ne approximately equal 0.1 - 3/cu cm which is mixed with turbulent magnetic fields of approximately equal 17 microG estimated strength. Even at 10 GHz the degree of polarization in the bar is low (only approximately equal 5% east and approximately equal 2% west of the nucleus) due to beam depolarization by unresolved tangled fields. In contrast, the magnetic fields in the halo are highly uniform, as indicated by fractional polarizations up to 40% at 10 GHz. Faraday depolarization in the halo at 1.5 GHz calls for a warm, clumpy gas component with ne approximately equal 0.02/cu cm and approximately equal 6 microG turbulent fields. We detected Faraday rotation in the bar, with rotation measures absolute value of RM approximately equal 100 rad/sq m (between 10 and 5 GHz) having different signs east and west of the nucleus. Below 5 GHz Faraday rotation is strongly reduced by the limited transparency for polarized emission in the bar. Faraday rotation in the halo in two regions at approximately 5 kpc above and below the plane with RM approximately equal -7 rad/sq m between 10 and 1.5 GHz can be ascribed to hot gas with mean value of ne approximately equal 0.002/cu cm and uniform fields along the line of sight of mean value of Bu parallel approximately equal -2 microG. The magnetic field structure in the bar and halo of NGC 253 is best described by the quadrupole-type dynamo mode SO, with a ring-like field in the bar and a field mainly parallel to the plane in a co-rotating halo. A major perturbation occurs in the east where the field is perpendicular to the plane and follows a 'spur'. The galactic wind is suppressed by the dominating plane-parallel field, except along the spur.

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

NASA Astrophysics Data System (ADS)

Malpetti, Daniele; Roscilde, Tommaso

2017-02-01

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

σ-SCF: A direct energy-targeting method to mean-field excited states

NASA Astrophysics Data System (ADS)

Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D.; Van Voorhis, Troy

2017-12-01

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry—a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states—ground or excited—are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.

σ-SCF: A direct energy-targeting method to mean-field excited states.

PubMed

Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D; Van Voorhis, Troy

2017-12-07

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry-a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states-ground or excited-are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H 2 , HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.

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.

A microscopic derivation of nuclear collective rotation-vibration model and its application to nuclei

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

Gulshani, P., E-mail: matlap@bell.net

We derive a microscopic version of the successful phenomenological hydrodynamic model of Bohr-Davydov-Faessler-Greiner for collective rotation-vibration motion of an axially symmetric deformed nucleus. The derivation is not limited to small oscillation amplitude. The nuclear Schrodinger equation is canonically transformed to collective co-ordinates, which is then linearized using a constrained variational method. The associated constraints are imposed on the wavefunction rather than on the particle co-ordinates. The approach yields three self-consistent, time-reversal invariant, cranking-type Schrodinger equations for the rotation-vibration and intrinsic motions, and a self-consistency equation. For harmonic oscillator mean-field potentials, these equations are solved in closed forms for excitation energy,more » cut-off angular momentum, and other nuclear properties for the ground-state rotational band in some deformed nuclei. The results are compared with measured data.« less

Testing the Self-Consistency of the Excursion Set Approach to Predicting the Dark Matter Halo Mass Function

NASA Astrophysics Data System (ADS)

Achitouv, I.; Rasera, Y.; Sheth, R. K.; Corasaniti, P. S.

2013-12-01

The excursion set approach provides a framework for predicting how the abundance of dark matter halos depends on the initial conditions. A key ingredient of this formalism is the specification of a critical overdensity threshold (barrier) which protohalos must exceed if they are to form virialized halos at a later time. However, to make its predictions, the excursion set approach explicitly averages over all positions in the initial field, rather than the special ones around which halos form, so it is not clear that the barrier has physical motivation or meaning. In this Letter we show that once the statistical assumptions which underlie the excursion set approach are considered a drifting diffusing barrier model does provide a good self-consistent description both of halo abundance as well as of the initial overdensities of the protohalo patches.

Half-Cell RF Gun Simulations with the Electromagnetic Particle-in-Cell Code VORPAL

NASA Astrophysics Data System (ADS)

Paul, K.; Dimitrov, D. A.; Busby, R.; Bruhwiler, D. L.; Smithe, D.; Cary, J. R.; Kewisch, J.; Kayran, D.; Calaga, R.; Ben-Zvi, I.

2009-01-01

We have simulated Brookhaven National Laboratory's half-cell superconducting RF gun design for a proposed high-current ERL using the three-dimensional, electromagnetic particle-in-cell code VORPAL. VORPAL computes the fully self-consistent electromagnetic fields produced by the electron bunches, meaning that it accurately models space-charge effects as well as bunch-to-bunch beam loading effects and the effects of higher-order cavity modes, though these are beyond the scope of this paper. We compare results from VORPAL to the well-established space-charge code PARMELA, using RF fields produced by SUPERFISH, as a benchmarking exercise in which the two codes should agree well.

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.

Torques on a nearly rigid body in a relativistic gravitational field

NASA Technical Reports Server (NTRS)

Caporali, A.

1980-01-01

The effect of post-Newtonian potentials on the rotation of a nearly rigid body is shown to consist of a precession and a torque. The frequency of the precession can be exactly represented by means of suitable differential operators. The relativistic torques in the quadrupole approximation depend on the instantaneous orientation of the principal axes of one body with respect to the position like the classical torque and velocity of the other. For a relatively low mass body, such as a gyroscope, these velocity-dependent torques have no observable consequences.

The pressure coefficient of the Curie temperature of ferromagnetic superconductors

NASA Astrophysics Data System (ADS)

Konno, R.; Hatayama, N.

2012-12-01

The pressure coefficient of the Curie temperature of ferromagnetic superconductors is studied numerically. In our previous study the pressure coefficient of the Curie temperature and that of the superconducting transition temperature were shown based on the Hamiltonian derived by Linder et al. within the mean field approximation about the electron-electron interaction analytically. There have been no numerical results of the pressure coefficient of the Curie temperature derived from the microscopic model. In this study the numerical results are reported. These results are qualitatively consistent with the experimental data in UGe2.

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

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

Morozovska, Anna N.; Obukhovskii, Vyacheslav; Fomichov, Evhen

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

Mean-field dynamo in a turbulence with shear and kinetic helicity fluctuations.

PubMed

Kleeorin, Nathan; Rogachevskii, Igor

2008-03-01

We study the effects of kinetic helicity fluctuations in a turbulence with large-scale shear using two different approaches: the spectral tau approximation and the second-order correlation approximation (or first-order smoothing approximation). These two approaches demonstrate that homogeneous kinetic helicity fluctuations alone with zero mean value in a sheared homogeneous turbulence cannot cause a large-scale dynamo. A mean-field dynamo is possible when the kinetic helicity fluctuations are inhomogeneous, which causes a nonzero mean alpha effect in a sheared turbulence. On the other hand, the shear-current effect can generate a large-scale magnetic field even in a homogeneous nonhelical turbulence with large-scale shear. This effect was investigated previously for large hydrodynamic and magnetic Reynolds numbers. In this study we examine the threshold required for the shear-current dynamo versus Reynolds number. We demonstrate that there is no need for a developed inertial range in order to maintain the shear-current dynamo (e.g., the threshold in the Reynolds number is of the order of 1).

Detailed Investigation of Self-Similarity of Strong Shock Reflection Phenomena

NASA Astrophysics Data System (ADS)

Kobayashi, Susumu; Adachi, Takashi

2012-04-01

This paper experimentally investigates the validity of self-similarity of strong shock reflection phenomena in a shock tube. The models used for the shock-tube experiment are ordinary wedges with various reflecting wedge angles. The triple-point trajectory is approximately a straight line through the wedge apex for each reflecting wedge. However, a detailed measurement of the angle made by the incident and reflected shocks shows that the wave angle varies as the incident shock proceeds. This means that the shock reflection configuration deviates from self-similarity. The most remarkable phenomenon is the dynamic transition from regular to Mach reflection during shock propagation, where the validity of self-similarity breaks down. The flow-field behind the Mach stem is subsonic with respect to the triple point, so the condition on the solid boundary can catch up with the triple point and affect the flow around it. We also explain why the discrepancy between theory and experiment has gone unnoticed for strong shock waves and demonstrate that it is due to the transport properties of the fluid, such as the viscosity.

Quantum space and quantum completeness

NASA Astrophysics Data System (ADS)

Jurić, Tajron

2018-05-01

Motivated by the question whether quantum gravity can "smear out" the classical singularity we analyze a certain quantum space and its quantum-mechanical completeness. Classical singularity is understood as a geodesic incompleteness, while quantum completeness requires a unique unitary time evolution for test fields propagating on an underlying background. Here the crucial point is that quantum completeness renders the Hamiltonian (or spatial part of the wave operator) to be essentially self-adjoint in order to generate a unique time evolution. We examine a model of quantum space which consists of a noncommutative BTZ black hole probed by a test scalar field. We show that the quantum gravity (noncommutative) effect is to enlarge the domain of BTZ parameters for which the relevant wave operator is essentially self-adjoint. This means that the corresponding quantum space is quantum complete for a larger range of BTZ parameters rendering the conclusion that in the quantum space one observes the effect of "smearing out" the singularity.

Double counting in the density functional plus dynamical mean-field theory of transition metal oxides

NASA Astrophysics Data System (ADS)

Dang, Hung

2015-03-01

Recently, the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) has become a widely-used beyond-mean-field approach for strongly correlated materials. However, not only is the correlation treated in DMFT but also in DFT to some extent, a problem arises as the correlation is counted twice in the DFT+DMFT framework. The correction for this problem is still not well-understood. To gain more understanding of this ``double counting'' problem, I provide a detailed study of the metal-insulator transition in transition metal oxides in the subspace of oxygen p and transition metal correlated d orbitals using DFT+DMFT. I will show that the fully charge self-consistent DFT+DMFT calculations with the standard ``fully-localized limit'' (FLL) double counting correction fail to predict correctly materials such as LaTiO3, LaVO3, YTiO3 and SrMnO3 as insulators. Investigations in a wide range of the p- d splitting, the d occupancy, the lattice structure and the double counting correction itself will be presented to understand the reason behind this failure. I will also show that if the double counting correction is chosen to reproduce the p- d splitting consistent with experimental data, the DFT+DMFT approach can still give reasonable results in comparison with experiments.

Social cognitive determinants of nutrition and physical activity among web-health users enrolling in an online intervention: the influence of social support, self-efficacy, outcome expectations, and self-regulation.

PubMed

Anderson-Bill, Eileen Smith; Winett, Richard A; Wojcik, Janet R

2011-03-17

The Internet is a trusted source of health information for growing majorities of Web users. The promise of online health interventions will be realized with the development of purely online theory-based programs for Web users that are evaluated for program effectiveness and the application of behavior change theory within the online environment. Little is known, however, about the demographic, behavioral, or psychosocial characteristics of Web-health users who represent potential participants in online health promotion research. Nor do we understand how Web users' psychosocial characteristics relate to their health behavior-information essential to the development of effective, theory-based online behavior change interventions. This study examines the demographic, behavioral, and psychosocial characteristics of Web-health users recruited for an online social cognitive theory (SCT)-based nutrition, physical activity, and weight gain prevention intervention, the Web-based Guide to Health (WB-GTH). Directed to the WB-GTH site by advertisements through online social and professional networks and through print and online media, participants were screened, consented, and assessed with demographic, physical activity, psychosocial, and food frequency questionnaires online (taking a total of about 1.25 hours); they also kept a 7-day log of daily steps and minutes walked. From 4700 visits to the site, 963 Web users consented to enroll in the study: 83% (803) were female, participants' mean age was 44.4 years (SD 11.03 years), 91% (873) were white, and 61% (589) were college graduates; participants' median annual household income was approximately US $85,000. Participants' daily step counts were in the low-active range (mean 6485.78, SD 2352.54) and overall dietary levels were poor (total fat g/day, mean 77.79, SD 41.96; percent kcal from fat, mean 36.51, SD 5.92; fiber g/day, mean 17.74, SD 7.35; and fruit and vegetable servings/day, mean 4.03, SD 2.33). The Web-health users had good self-efficacy and outcome expectations for health behavior change; however, they perceived little social support for making these changes and engaged in few self-regulatory behaviors. Consistent with SCT, theoretical models provided good fit to Web-users' data (root mean square error of the approximation [RMSEA] < .05). Perceived social support and use of self-regulatory behaviors were strong predictors of physical activity and nutrition behavior. Web users' self-efficacy was also a good predictor of healthier levels of physical activity and dietary fat but not of fiber, fruits, and vegetables. Social support and self-efficacy indirectly predicted behavior through self-regulation, and social support had indirect effects through self-efficacy. Results suggest Web-health users visiting and ultimately participating in online health interventions may likely be middle-aged, well-educated, upper middle class women whose detrimental health behaviors put them at risk of obesity, heart disease, some cancers, and diabetes. The success of Internet physical activity and nutrition interventions may depend on the extent to which they lead users to develop self-efficacy for behavior change, but perhaps as important, the extent to which these interventions help them garner social-support for making changes. Success of these interventions may also depend on the extent to which they provide a platform for setting goals, planning, tracking, and providing feedback on targeted behaviors.

Social Cognitive Determinants of Nutrition and Physical Activity Among Web-Health Users Enrolling in an Online Intervention: The Influence of Social Support, Self-Efficacy, Outcome Expectations, and Self-Regulation

PubMed Central

Winett, Richard A; Wojcik, Janet R

2011-01-01

Background The Internet is a trusted source of health information for growing majorities of Web users. The promise of online health interventions will be realized with the development of purely online theory-based programs for Web users that are evaluated for program effectiveness and the application of behavior change theory within the online environment. Little is known, however, about the demographic, behavioral, or psychosocial characteristics of Web-health users who represent potential participants in online health promotion research. Nor do we understand how Web users’ psychosocial characteristics relate to their health behavior—information essential to the development of effective, theory-based online behavior change interventions. Objective This study examines the demographic, behavioral, and psychosocial characteristics of Web-health users recruited for an online social cognitive theory (SCT)-based nutrition, physical activity, and weight gain prevention intervention, the Web-based Guide to Health (WB-GTH). Methods Directed to the WB-GTH site by advertisements through online social and professional networks and through print and online media, participants were screened, consented, and assessed with demographic, physical activity, psychosocial, and food frequency questionnaires online (taking a total of about 1.25 hours); they also kept a 7-day log of daily steps and minutes walked. Results From 4700 visits to the site, 963 Web users consented to enroll in the study: 83% (803) were female, participants’ mean age was 44.4 years (SD 11.03 years), 91% (873) were white, and 61% (589) were college graduates; participants’ median annual household income was approximately US $85,000. Participants’ daily step counts were in the low-active range (mean 6485.78, SD 2352.54) and overall dietary levels were poor (total fat g/day, mean 77.79, SD 41.96; percent kcal from fat, mean 36.51, SD 5.92; fiber g/day, mean 17.74, SD 7.35; and fruit and vegetable servings/day, mean 4.03, SD 2.33). The Web-health users had good self-efficacy and outcome expectations for health behavior change; however, they perceived little social support for making these changes and engaged in few self-regulatory behaviors. Consistent with SCT, theoretical models provided good fit to Web-users’ data (root mean square error of the approximation [RMSEA] < .05). Perceived social support and use of self-regulatory behaviors were strong predictors of physical activity and nutrition behavior. Web users’ self-efficacy was also a good predictor of healthier levels of physical activity and dietary fat but not of fiber, fruits, and vegetables. Social support and self-efficacy indirectly predicted behavior through self-regulation, and social support had indirect effects through self-efficacy. Conclusions Results suggest Web-health users visiting and ultimately participating in online health interventions may likely be middle-aged, well-educated, upper middle class women whose detrimental health behaviors put them at risk of obesity, heart disease, some cancers, and diabetes. The success of Internet physical activity and nutrition interventions may depend on the extent to which they lead users to develop self-efficacy for behavior change, but perhaps as important, the extent to which these interventions help them garner social-support for making changes. Success of these interventions may also depend on the extent to which they provide a platform for setting goals, planning, tracking, and providing feedback on targeted behaviors. PMID:21441100

Cosmological evolution of a complex scalar field with repulsive or attractive self-interaction

NASA Astrophysics Data System (ADS)

Suárez, Abril; Chavanis, Pierre-Henri

2017-03-01

We study the cosmological evolution of a complex scalar field with a self-interaction potential V (|φ |2) , possibly describing self-gravitating Bose-Einstein condensates, using a fully general relativistic treatment. We generalize the hydrodynamic representation of the Klein-Gordon-Einstein equations in the weak field approximation developed in our previous paper [A. Suárez and P.-H. Chavanis, Phys. Rev. D 92, 023510 (2015), 10.1103/PhysRevD.92.023510]. We establish the general equations governing the evolution of a spatially homogeneous complex scalar field in an expanding background. We show how they can be simplified in the fast oscillation regime (equivalent to the Thomas-Fermi, or semiclassical, approximation) and derive the equation of state of the scalar field in parametric form for an arbitrary potential V (|φ |2) . We explicitly consider the case of a quartic potential with repulsive or attractive self-interaction. For repulsive self-interaction, the scalar field undergoes a stiff matter era followed by a pressureless dark matter era in the weakly self-interacting regime and a stiff matter era followed by a radiationlike era and a pressureless dark matter era in the strongly self-interacting regime. For attractive self-interaction, the scalar field undergoes an inflation era followed by a stiff matter era and a pressureless dark matter era in the weakly self-interacting regime and an inflation era followed by a cosmic stringlike era and a pressureless dark matter era in the strongly self-interacting regime (the inflation era is suggested, not demonstrated). We also find a peculiar branch on which the scalar field emerges suddenly at a nonzero scale factor with a finite energy density. At early times, it behaves as a gas of cosmic strings. At later times, it behaves as dark energy with an almost constant energy density giving rise to a de Sitter evolution. This is due to spintessence. We derive the effective cosmological constant produced by the scalar field. Throughout the paper, we analytically characterize the transition scales of the scalar field and establish the domain of validity of the fast oscillation regime. We analytically confirm and complement the important results of Li, Rindler-Daller, and Shapiro [Phys. Rev. D 89, 083536 (2014), 10.1103/PhysRevD.89.083536]. We determine the phase diagram of a scalar field with repulsive or attractive self-interaction. We show that the transition between the weakly self-interacting regime and the strongly self-interacting regime depends on how the scattering length of the bosons compares with their effective Schwarzschild radius. We also constrain the parameters of the scalar field from astrophysical and cosmological observations. Numerical applications are made for ultralight bosons without self-interaction (fuzzy dark matter), for bosons with repulsive self-interaction, and for bosons with attractive self-interaction (QCD axions and ultralight axions).

The Moral Self: Applying Identity Theory

ERIC Educational Resources Information Center

Stets, Jan E.; Carter, Michael J.

2011-01-01

This research applies identity theory to understand the moral self. In identity theory, individuals act on the basis of their identity meanings, and they regulate the meanings of their behavior so that those meanings are consistent with their identity meanings. An inconsistency produces negative emotions and motivates individuals to behave…

The Dropout Learning Algorithm

PubMed Central

Baldi, Pierre; Sadowski, Peter

2014-01-01

Dropout is a recently introduced algorithm for training neural network by randomly dropping units during training to prevent their co-adaptation. A mathematical analysis of some of the static and dynamic properties of dropout is provided using Bernoulli gating variables, general enough to accommodate dropout on units or connections, and with variable rates. The framework allows a complete analysis of the ensemble averaging properties of dropout in linear networks, which is useful to understand the non-linear case. The ensemble averaging properties of dropout in non-linear logistic networks result from three fundamental equations: (1) the approximation of the expectations of logistic functions by normalized geometric means, for which bounds and estimates are derived; (2) the algebraic equality between normalized geometric means of logistic functions with the logistic of the means, which mathematically characterizes logistic functions; and (3) the linearity of the means with respect to sums, as well as products of independent variables. The results are also extended to other classes of transfer functions, including rectified linear functions. Approximation errors tend to cancel each other and do not accumulate. Dropout can also be connected to stochastic neurons and used to predict firing rates, and to backpropagation by viewing the backward propagation as ensemble averaging in a dropout linear network. Moreover, the convergence properties of dropout can be understood in terms of stochastic gradient descent. Finally, for the regularization properties of dropout, the expectation of the dropout gradient is the gradient of the corresponding approximation ensemble, regularized by an adaptive weight decay term with a propensity for self-consistent variance minimization and sparse representations. PMID:24771879

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

Finzel, Kati, E-mail: kati.finzel@liu.se

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 possiblemore » 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.« less

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

PubMed

Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

2012-09-30

We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

The self-consistent parallel electric field due to electrostatic ion-cyclotron turbulence in downward auroral-current regions of the Earth's magnetosphere. IV

NASA Astrophysics Data System (ADS)

Jasperse, John R.; Basu, Bamandas; Lund, Eric J.; Grossbard, Neil

2010-06-01

The physical processes that determine the self-consistent electric field (E∥) parallel to the magnetic field have been an unresolved problem in magnetospheric physics for over 40 years. Recently, a new multimoment fluid theory was developed for inhomogeneous, nonuniformly magnetized plasma in the guiding-center and gyrotropic approximation that includes the effect of electrostatic, turbulent, wave-particle interactions (see Jasperse et al. [Phys. Plasmas 13, 072903 (2006); Jasperse et al., Phys. Plasmas13, 112902 (2006)]). In the present paper and its companion paper [Jasperse et al., Phys. Plasmas 17, 062903 (2010)], which are intended as sequels to the earlier work, a fundamental model for downward, magnetic field-aligned (Birkeland) currents for quasisteady conditions is presented. The model includes the production of electrostatic ion-cyclotron turbulence in the long-range potential region by an electron, bump-on-tail-driven ion-cyclotron instability. Anomalous momentum transfer (anomalous resistivity) by itself is found to produce a very small contribution to E∥; however, the presence of electrostatic, ion-cyclotron turbulence has a very large effect on the altitude dependence of the entire quasisteady solution. Anomalous energy transfer (anomalous heating and cooling) modifies the density, drift, and temperature altitude profiles and hence the generalized parallel-pressure gradients and mirror forces in the electron and ion momentum-balance equations. As a result, |E∥| is enhanced by nearly a factor of 40 compared to its value when turbulence is absent. The space-averaged potential increase associated with the strong double layer at the bottom of the downward-current sheet is estimated using the FAST satellite data and the multimoment fluid theory.

Exploring the limits of the self-consistent Born approximation for inelastic electronic transport

NASA Astrophysics Data System (ADS)

Lee, William; Jean, Nicola; Sanvito, Stefano

2009-02-01

The nonequilibrium Green’s function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so-called self-consistent Born approximation (SCBA), where the interaction of the electrons with the vibrations of the molecule is assumed to be weak and it is treated perturbatively. The validity of such assumption and therefore of the SCBA is difficult to establish with certainty. In this work we explore the limitations of the SCBA by using a simple tight-binding model with the electron-phonon coupling strength α chosen as a free parameter. As model devices we consider Au monatomic chains and a H2 molecule sandwiched between Pt electrodes. In both cases, our self-consistent calculations demonstrate a breakdown of the SCBA for large α and we identify a weak and a strong-coupling regime. For weak coupling our SCBA results compare closely with those obtained with exact scattering theory. However in the strong-coupling regime large deviations are found. In particular we demonstrate that there is a critical coupling strength, characteristic of the materials system, beyond which multiple self-consistent solutions can be found depending on the initial conditions in the simulation. These are entirely due to the large contribution of the Hartree self-energy and completely disappear when this is neglected. We attribute this feature to the breakdown of the perturbative expansion leading to the SCBA.

The Affinity of D2-Like Dopamine Receptor Antagonists Determines the Time to Maximal Effect on Cocaine Self-Administration

PubMed Central

Tabet, Michael R.; Norman, Mantana K.; Fey, Brittney K.; Tsibulsky, Vladimir L.; Millard, Ronald W.

2011-01-01

Differences in the time to maximal effect (Tmax) of a series of dopamine receptor antagonists on the self-administration of cocaine are not consistent with their lipophilicity (octanol-water partition coefficients at pH 7.4) and expected rapid entry into the brain after intravenous injection. It was hypothesized that the Tmax reflects the time required for maximal occupancy of receptors, which would occur as equilibrium was approached. If so, the Tmax should be related to the affinity for the relevant receptor population. This hypothesis was tested using a series of nine antagonists having a 2500-fold range of Ki or Kd values for D2-like dopamine receptors. Rats self-administered cocaine at regular intervals and then were injected intravenously with a dose of antagonist, and the self-administration of cocaine was continued for 6 to 10 h. The level of cocaine at the time of every self-administration (satiety threshold) was calculated throughout the session. The satiety threshold was stable before the injection of antagonist and then increased approximately 3-fold over the baseline value at doses of antagonists selected to produce this approximately equivalent maximal magnitude of effect (maximum increase in the equiactive cocaine concentration, satiety threshold; Cmax). Despite the similar Cmax, the mean Tmax varied between 5 and 157 min across this series of antagonists. Furthermore, there was a strong and significant correlation between the in vivo Tmax values for each antagonist and the affinity for D2-like dopamine receptors measured in vitro. It is concluded that the cocaine self-administration paradigm offers a reliable and predictive bioassay for measuring the affinity of a competitive antagonist for D2-like dopamine receptors. PMID:21606176

40 CFR 63.2872 - What definitions apply to this subpart?

Code of Federal Regulations, 2010 CFR

2010-07-01

... NESHAP General Provisions. (c) In this section as follows: Accounting month means a time interval defined... consistent and regular basis. An accounting month will consist of approximately 4 to 5 calendar weeks and each accounting month will be of approximate equal duration. An accounting month may not correspond...

Modes of self-organization of diluted bubbly liquids in acoustic fields: One-dimensional theory.

PubMed

Gumerov, Nail A; Akhatov, Iskander S

2017-02-01

The paper is dedicated to mathematical modeling of self-organization of bubbly liquids in acoustic fields. A continuum model describing the two-way interaction of diluted polydisperse bubbly liquids and acoustic fields in weakly-nonlinear approximation is studied analytically and numerically in the one-dimensional case. It is shown that the regimes of self-organization of monodisperse bubbly liquids can be controlled by only a few dimensionless parameters. Two basic modes, clustering and propagating shock waves of void fraction (acoustically induced transparency), are identified and criteria for their realization in the space of parameters are proposed. A numerical method for solving of one-dimensional self-organization problems is developed. Computational results for mono- and polydisperse systems are discussed.

Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores.

PubMed

Hlushak, S P; Cummings, P T; McCabe, C

2013-12-21

Adsorption of flexible oligomers into narrow cylindrical pores has been studied by means of several versions of classical density functional theory (CDFT) and Monte Carlo simulation. The adsorption process is interesting to study due to the competition between the entropic depletion of oligomers from the pores and the wall-oligomer attraction. It is also challenging to describe using current CDFTs, which tend to overestimate the amount of the adsorbed fluid. From a comparison of several different CDFT approaches, we find that this is due to the assumption of ideal or freely jointed chain conformations. Moreover, it is demonstrated that it is impossible to obtain a reasonable description of the adsorption isotherms without taking into account accurate contact values in the distribution functions describing the structure of the reference monomer fluid. At low densities, more accurate result are obtained in comparison with Monte Carlo simulation data when accurate contact values are incorporated into the theory rather than the more commonly used hard-sphere contact value. However, even the CDFT with accurate contact values still overestimates the amount of the adsorbed fluid due to the ideal or freely jointed chain approximation, used for the description of chain conformations in most CDFT approaches. We find that significant improvement can achieved by employing self-consistent field theory, which samples self-avoiding chain conformations and decreases the number of possible chain conformations, and, consequently, the amount of the adsorbed fluid.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method

NASA Astrophysics Data System (ADS)

Izsák, Róbert; Neese, Frank

2013-07-01

The 'chain of spheres' approximation, developed earlier for the efficient evaluation of the self-consistent field exchange term, is introduced here into the evaluation of the external exchange term of higher order correlation methods. Its performance is studied in the specific case of the spin-component-scaled third-order Møller--Plesset perturbation (SCS-MP3) theory. The results indicate that the approximation performs excellently in terms of both computer time and achievable accuracy. Significant speedups over a conventional method are obtained for larger systems and basis sets. Owing to this development, SCS-MP3 calculations on molecules of the size of penicillin (42 atoms) with a polarised triple-zeta basis set can be performed in ∼3 hours using 16 cores of an Intel Xeon E7-8837 processor with a 2.67 GHz clock speed, which represents a speedup by a factor of 8-9 compared to the previously most efficient algorithm. Thus, the increased accuracy offered by SCS-MP3 can now be explored for at least medium-sized molecules.

Electronic structure of metals and semiconductors: bulk, surface, and interface properties

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

Louie, S.G.S.

1976-09-01

A theoretical study of the electronic structure of various metals and semiconductors is presented with the emphasis on understanding the properties of these materials when they are subjected to extreme conditions and in various different configurations. Among the bulk systems studied, the properties of cesium under high pressure are discussed in terms of the electronic structure calculated at various cell volumes using the pseudopotential method. Local fields or umklapp processes in semiconductors are studied within the random phase approximation (RPA). Specifically the dielectric response matrix epsilon/sub GG'/ (q = 0,omega) is evaluated numerically to determine the effects of local-field correctionsmore » in the optical spectrum of Si. Also, some comments on the excitonic mechanism of superconductivity are presented and the role of local fields is discussed. The pseudo-potential method is next extended to calculate the electronic structure of a transition metal Nb. The calculation is performed self-consistently with the use of a non-local ionic potential determined from atomic spectra. Finally the theory of the superconducting transition temperature T/sub c/ is discussed in the strong-coupling formulation of the BCS theory. The Eliashberg equations in the Matsubara representation are solved analytically and a general T/sub c/ equation is obtained. A new method is developed using pseudopotentials in a self-consistent manner to describe non-periodic systems. The method is applicable to localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific applications to surfaces, metal-semiconductor interfaces and vacancies are presented.« less

SCF-Xα-SW electron densities with the overlapping sphere approximation

NASA Astrophysics Data System (ADS)

McMaster, Blair N.; Smith, Vedene H., Jr.; Salahub, Dennis R.

Self consistent field-Xα-scattered wave (SCF-Xα-SW) calculations have been performed for a series of eight first and second row homonuclear diatomic molecules using both the touching (TS) and 25 per cent overlapping sphere (OS) versions. The OS deformation density maps exhibit much better quantitative agreement with those from other Xα methods, which do not employ the spherical muffin-tin (MT) potential approximation, than do the TS maps. The OS version thus compensates very effectively for the errors involved in the MT approximation in computing electron densities. A detailed comparison between the TS- and OS-Xα-SW orbitals reveals that the reasons for this improvement are surprisingly specific. The dominant effect of the OS approximation is to increase substantially the electron density near the midpoint of bonding σ orbitals, with a consequent reduction of the density behind the atoms. A similar effect occurs for the bonding π orbitals but is less pronounced. These effects are due to a change in hybridization of the orbitals, with the OS approximation increasing the proportion of the subdominant partial waves and hence changing the shapes of the orbitals. It is this increased orbital polarization which so effectively compensates for the lack of (non-spherically symmetric) polarization components in the MT potential, when overlapping spheres are used.

Performance of a PTW 60019 microDiamond detector in a 1.5 T MRI-linac

NASA Astrophysics Data System (ADS)

Woodings, S. J.; Wolthaus, J. W. H.; van Asselen, B.; de Vries, J. H. W.; Kok, J. G. M.; Lagendijk, J. J. W.; Raaymakers, B. W.

2018-03-01

Accurate small-field dosimetry is critical for a magnetic resonance linac (MRI-linac). The PTW 60019 microDiamond is close to an ideal detector for small field dosimetry due to its small physical size, high signal-to-noise ratio and approximate water equivalence. It is important to fully characterise the performance of the detector in a 1.5 T magnetic field prior to its use for MRI-linac commissioning and quality assurance. Standard techniques of detector testing have been implemented, or adapted where necessary to suit the capabilities of the MRI-linac. Detector warmup, constancy, dose linearity, dose rate linearity, field size dependence and leakage were within tolerance. Measurements with the detector were consistent with ion chamber measurements for medium sized fields. The effective point of measurement of the detector when used within a 1.5 T magnetic field was determined to be 0.80 ± 0.23 mm below the top surface of the device, consistent with the existing vendor recommendation and alignment mark at 1.0 mm. The angular dependence was assessed. Variations of up to 9.7% were observed, which are significantly greater than in a 0 T environment. Within the expected range of use, the maximum effect is approximately 0.6% which is within tolerance. However for large beams within a magnetic field, the divergence and consequent variation in angle of photon incidence means that the microDiamond would not be ideal for characterising the profiles and it would not be suitable for determining large-field beam parameters such as symmetry. It would also require a correction factor prior to use for patient-specific QA measurements where radiation is delivered from different gantry angles. The results of this study demonstrate that the PTW 60019 microDiamond detector is suitable for measuring small radiation fields within a 1.5 T magnetic field and thus is suitable for use in MRI-linac commissioning and quality assurance.

Performance of a PTW 60019 microDiamond detector in a 1.5 T MRI-linac.

PubMed

Woodings, S J; Wolthaus, J W H; van Asselen, B; de Vries, J H W; Kok, J G M; Lagendijk, J J W; Raaymakers, B W

2018-03-08

Accurate small-field dosimetry is critical for a magnetic resonance linac (MRI-linac). The PTW 60019 microDiamond is close to an ideal detector for small field dosimetry due to its small physical size, high signal-to-noise ratio and approximate water equivalence. It is important to fully characterise the performance of the detector in a 1.5 T magnetic field prior to its use for MRI-linac commissioning and quality assurance. Standard techniques of detector testing have been implemented, or adapted where necessary to suit the capabilities of the MRI-linac. Detector warmup, constancy, dose linearity, dose rate linearity, field size dependence and leakage were within tolerance. Measurements with the detector were consistent with ion chamber measurements for medium sized fields. The effective point of measurement of the detector when used within a 1.5 T magnetic field was determined to be 0.80 ± 0.23 mm below the top surface of the device, consistent with the existing vendor recommendation and alignment mark at 1.0 mm. The angular dependence was assessed. Variations of up to 9.7% were observed, which are significantly greater than in a 0 T environment. Within the expected range of use, the maximum effect is approximately 0.6% which is within tolerance. However for large beams within a magnetic field, the divergence and consequent variation in angle of photon incidence means that the microDiamond would not be ideal for characterising the profiles and it would not be suitable for determining large-field beam parameters such as symmetry. It would also require a correction factor prior to use for patient-specific QA measurements where radiation is delivered from different gantry angles. The results of this study demonstrate that the PTW 60019 microDiamond detector is suitable for measuring small radiation fields within a 1.5 T magnetic field and thus is suitable for use in MRI-linac commissioning and quality assurance.

Syndemic Factors Mediate the Relationship between Sexual Stigma and Depression among Sexual Minority Women and Gender Minorities.

PubMed

Logie, Carmen H; Lacombe-Duncan, Ashley; Poteat, Tonia; Wagner, Anne C

Stigma and discrimination contribute to elevated depression risks among sexual minority women (SMW) and gender minority (GM) people who identify as lesbian, bisexual, or queer. Syndemics theory posits that adverse psychosocial outcomes cluster to negatively impact health and mental health outcomes among sexual minorities. We tested whether a syndemic condition composed of low social support, low self-rated health, low self-esteem, and economic insecurity mediated the relationship between sexual stigma and depressive symptoms among SMW/GM. We implemented a cross-sectional, Internet-based survey with SMW and GM in Toronto, Canada. We conducted structural equation modeling using maximum likelihood estimation to test a conceptual model of pathways between sexual stigma, syndemic factors, and depressive symptoms. A total of 391 SMW/GM with a mean age of 30.9 (SD = 7.62) were included in the analysis. The model fit for a latent syndemics construct consisting of psychosocial variables (low social support, low self-rated health, low self-esteem, economic insecurity) was very good (χ 2  = 6.022, df = 2, p = .049; comparative fit index = 0.973, Tucker-Lewis index = 0.918, root-mean square error of approximation = 0.072). In the simultaneous model, sexual stigma had a significant direct effect on depression. When the syndemic variable was added as a mediator, the direct path from sexual stigma to depression was no longer significant, suggesting mediation. The model fit the data well: χ2 = 33.50, df = 12, p = .001; comparative fit index = 0.951, Tucker-Lewis index = 0.915, root-mean square error of approximation = 0.068. Our results highlight the salience of considering both sexual stigma and syndemic factors to explain mental health disparities experienced by SMW and GM. Addressing sexual stigma in the context of co-occurring psychosocial factors and economic insecurity will be key to achieving optimal health for SMW and GM. Copyright © 2017 Jacobs Institute of Women's Health. Published by Elsevier Inc. All rights reserved.

Particle Simulations of the Guard Electrode Effects on the Photoelectron Distribution Around an Electric Field Sensor

NASA Astrophysics Data System (ADS)

Miyake, Y.; Usui, H.; Kojima, H.

2010-12-01

In tenuous space plasma environment, photoelectrons emitted due to solar illumination produce a high-density photoelectron cloud localized in the vicinity of a spacecraft body and an electric field sensor. The photoelectron current emitted from the sensor has also received considerable attention because it becomes a primary factor in determining floating potentials of the sunlit spacecraft and sensor bodies. Considering the fact that asymmetric photoelectron distribution between sunlit and sunless sides of the spacecraft occasionally causes a spurious sunward electric field, we require quantitative evaluation of the photoelectron distribution around the spacecraft and its influence on electric field measurements by means of a numerical approach. In the current study, we applied the Particle-in-Cell plasma simulation to the analysis of the photoelectron environment around spacecraft. By using the PIC modeling, we can self-consistently consider the plasma kinetics. This enables us to simulate the formation of the photoelectron cloud as well as the spacecraft and sensor charging in a self-consistent manner. We report the progress of an analysis on photoelectron environment around MEFISTO, which is an electric field instrument for the BepiColombo/MMO spacecraft to Mercury’s magnetosphere. The photoelectron guard electrode is a key technology for ensuring an optimum photoelectron environment. We show some simulation results on the guard electrode effects on surrounding photoelectrons and discuss a guard operation condition for producing the optimum photoelectron environment. We also deal with another important issue, that is, how the guard electrode can mitigate an undesirable influence of an asymmetric photoelectron distribution on electric field measurements.

Tunable terahertz optical properties of graphene in dc electric fields

NASA Astrophysics Data System (ADS)

Dong, H. M.; Huang, F.; Xu, W.

2018-03-01

We develop a simple theoretical approach to investigate terahertz (THz) optical properties of monolayer graphene in the presence of an external dc electric field. The analytical results for optical coefficients such as the absorptance and reflectivity are obtained self-consistently on the basis of a diagrammatic self-consistent field theory and a Boltzmann equilibrium equation. It is found that the optical refractive index, reflectivity and conductivity can be effectively tuned by not only a gate voltage but also a driving dc electric field. This study is relevant to the applications of graphene as advanced THz optoelectronic devices.

Self-avoiding walk on a square lattice with correlated vacancies

NASA Astrophysics Data System (ADS)

Cheraghalizadeh, J.; Najafi, M. N.; Mohammadzadeh, H.; Saber, A.

2018-04-01

The self-avoiding walk on the square site-diluted correlated percolation lattice is considered. The Ising model is employed to realize the spatial correlations of the metric space. As a well-accepted result, the (generalized) Flory's mean-field relation is tested to measure the effect of correlation. After exploring a perturbative Fokker-Planck-like equation, we apply an enriched Rosenbluth Monte Carlo method to study the problem. To be more precise, the winding angle analysis is also performed from which the diffusivity parameter of Schramm-Loewner evolution theory (κ ) is extracted. We find that at the critical Ising (host) system, the exponents are in agreement with Flory's approximation. For the off-critical Ising system, we find also a behavior for the fractal dimension of the walker trace in terms of the correlation length of the Ising system ξ (T ) , i.e., DFSAW(T ) -DFSAW(Tc) ˜1/√{ξ (T ) } .

Electric and Magnetic Field Measurements in High Energy Electron Beam Diode Plasmas using Optical Spectroscopy

NASA Astrophysics Data System (ADS)

Johnston, Mark; Patel, Sonal; Kiefer, Mark; Biswas, S.; Doron, R.; Stambulchik, E.; Bernshtam, V.; Maron, Yitzhak

2016-10-01

The RITS accelerator (5-11MV, 100-200kA) at Sandia National Laboratories is being used to evaluate the Self-Magnetic Pinch (SMP) diode as a potential flash x-ray radiography source. This diode consists of a small, hollowed metal cathode and a planar, high atomic mass anode, with a small vacuum gap of approximately one centimeter. The electron beam is focused, due to its self-field, to a few millimeters at the target, generating bremsstrahlung x-rays. During this process, plasmas form on the electrode surfaces and propagate into the vacuum gap, with a velocity of a 1-10 cm's/microseconds. These plasmas are measured spectroscopically using a Czerny-Turner spectrometer with a gated, ICCD detector, and input optical fiber array. Local magnetic and electric fields of several Tesla and several MV/cm were measured through Zeeman splitting and Stark shifting of spectral lines. Specific transitions susceptible to quantum magnetic and electric field effects were utilized through the application of dopants. Data was analyzed using detailed, time-dependent, collisional-radiative (CR) and radiation transport modeling. Recent results will be presented. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Continuous Time Finite State Mean Field Games

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

Gomes, Diogo A., E-mail: dgomes@math.ist.utl.pt; Mohr, Joana, E-mail: joana.mohr@ufrgs.br; Souza, Rafael Rigao, E-mail: rafars@mat.ufrgs.br

In this paper we consider symmetric games where a large number of players can be in any one of d states. We derive a limiting mean field model and characterize its main properties. This mean field limit is a system of coupled ordinary differential equations with initial-terminal data. For this mean field problem we prove a trend to equilibrium theorem, that is convergence, in an appropriate limit, to stationary solutions. Then we study an N+1-player problem, which the mean field model attempts to approximate. Our main result is the convergence as N{yields}{infinity} of the mean field model and an estimatemore » of the rate of convergence. We end the paper with some further examples for potential mean field games.« less

Electro-thermo-optical simulation of vertical-cavity surface-emitting lasers

NASA Astrophysics Data System (ADS)

Smagley, Vladimir Anatolievich

Three-dimensional electro-thermal simulator based on the double-layer approximation for the active region was coupled to optical gain and optical field numerical simulators to provide a self-consistent steady-state solution of VCSEL current-voltage and current-output power characteristics. Methodology of VCSEL modeling had been established and applied to model a standard 850-nm VCSEL based on GaAs-active region and a novel intracavity-contacted 400-nm GaN-based VCSEL. Results of GaAs VCSEL simulation were in a good agreement with experiment. Correlations between current injection and radiative mode profiles have been observed. Physical sub-models of transport, optical gain and cavity optical field were developed. Carrier transport through DBRs was studied. Problem of optical fields in VCSEL cavity was treated numerically by the effective frequency method. All the sub-models were connected through spatially inhomogeneous rate equation system. It was shown that the conventional uncoupled analysis of every separate physical phenomenon would be insufficient to describe VCSEL operation.

Plasmonic reflectance anisotropy spectroscopy of metal nanoparticles on a semiconductor surface

NASA Astrophysics Data System (ADS)

Kosobukin, V. A.; Korotchenkov, A. V.

2016-12-01

A theory of plasmonic differential anisotropic reflection of light from nanoparticles located near the interface between media is developed. The model of a monolayer consisting of identical ellipsoidal metal particles occupying sites of a rectangular lattice is investigated. Effective plasmonic polarizabilities of nanoparticles in the layer are calculated self-consistently using the Green's function technique in the quasipoint dipole approximation. The local-field effect caused by anisotropic dipole plasmons of particles in the layer and their image dipoles is taken into account. The lately observed resonant reflectance anisotropy spectra of indium nanoclusters on InAs surface are explained by the difference between frequencies of plasmons with the orthogonal polarizations in the surface plane. The difference between the plasmon frequencies is attributed to anisotropy of the particles shape or/and the layer structure; the signs of frequency difference for the two types of anisotropy being different.

Existence of ground state of an electron in the BDF approximation

NASA Astrophysics Data System (ADS)

Sok, Jérémy

2014-05-01

The Bogoliubov-Dirac-Fock (BDF) model allows us to describe relativistic electrons interacting with the Dirac sea. It can be seen as a mean-field approximation of Quantum Electrodynamics (QED) where photons are neglected. This paper treats the case of an electron together with the Dirac sea in the absence of any external field. Such a system is described by its one-body density matrix, an infinite rank, self-adjoint operator. The parameters of the model are the coupling constant α > 0 and the ultraviolet cut-off Λ > 0: we consider the subspace of squared integrable functions made of the functions whose Fourier transform vanishes outside the ball B(0, Λ). We prove the existence of minimizers of the BDF energy under the charge constraint of one electron and no external field provided that α, Λ-1 and α log(Λ) are sufficiently small. The interpretation is the following: in this regime the electron creates a polarization in the Dirac vacuum which allows it to bind. We then study the non-relativistic limit of such a system in which the speed of light tends to infinity (or equivalently α tends to zero) with αlog(Λ) fixed: after rescaling and translation the electronic solution tends to a Choquard-Pekar ground state.

The uniform quantized electron gas revisited

NASA Astrophysics Data System (ADS)

Lomba, Enrique; Høye, Johan S.

2017-11-01

In this article we continue and extend our recent work on the correlation energy of the quantized electron gas of uniform density at temperature T=0 . As before, we utilize the methods, properties, and results obtained by means of classical statistical mechanics. These were extended to quantized systems via the Feynman path integral formalism. The latter translates the quantum problem into a classical polymer problem in four dimensions. Again, the well known RPA (random phase approximation) is recovered as a basic result which we then modify and improve upon. Here we analyze the condition of thermodynamic self-consistency. Our numerical calculations exhibit a remarkable agreement with well known results of a standard parameterization of Monte Carlo correlation energies.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Do Individuals Perceive Income Tax Rates Correctly?

PubMed

Gideon, Michael

2017-01-01

This article uses data from survey questions fielded on the 2011 wave of the Cognitive Economics Study to uncover systematic errors in perceptions of income tax rates. First, when asked about the marginal tax rates (MTRs) for households in the top tax bracket, respondents underestimate the top MTR on wages and salary income, overestimate the MTR on dividend income, and therefore significantly underestimate the currently tax-advantaged status of dividend income. Second, when analyzing the relationship between respondents' self-reported average tax rates (ATRs) and MTRs, many people do not understand the progressive nature of the federal income tax system. Third, when comparing self-reported tax rates with those computed from self-reported income, respondents systematically overestimate their ATR while reported MTR are accurate at the mean, the responses are consistent with underestimation of tax schedule progressivity.

Do Individuals Perceive Income Tax Rates Correctly?

PubMed Central

Gideon, Michael

2017-01-01

This article uses data from survey questions fielded on the 2011 wave of the Cognitive Economics Study to uncover systematic errors in perceptions of income tax rates. First, when asked about the marginal tax rates (MTRs) for households in the top tax bracket, respondents underestimate the top MTR on wages and salary income, overestimate the MTR on dividend income, and therefore significantly underestimate the currently tax-advantaged status of dividend income. Second, when analyzing the relationship between respondents' self-reported average tax rates (ATRs) and MTRs, many people do not understand the progressive nature of the federal income tax system. Third, when comparing self-reported tax rates with those computed from self-reported income, respondents systematically overestimate their ATR while reported MTR are accurate at the mean, the responses are consistent with underestimation of tax schedule progressivity. PMID:29238156

Impact of online education on intern behaviour around Joint Commission National Patient Safety Goals: A randomised trial

PubMed Central

TJ, Shaw; LIM, Pernar; SE, Peyre; JF, Helfrick; K, Vogelgesang; E, Graydon-Baker; Y, Chretien; EJ, Brown; J, Nicholson; JJ, Heit; JP, Co; TK, Gandhi

2014-01-01

Purpose To compare the effectiveness of 2 types of online learning methodologies for improving the patient-safety behaviours mandated in the Joint Commission National Patient Safety Goals (NPSG). Methods This randomized controlled trial was conducted in 2010 at Massachusetts General Hospital (MGH) and Brigham & Women’s Hospital (BWH) in Boston USA. Incoming interns were randomised to either receive an online Spaced Education program (SE) consisting of cases and questions that reinforce over time, or a program consisting of an online slide show followed by a quiz (SQ). The outcome measures included NPSG-knowledge improvement, NPSG-compliant behaviors in a simulation scenario, self reported confidence in safety and quality, program acceptability and program relevance. Results Both online learning programs improved knowledge retention. On four out of seven survey items measuring satisfaction and self reported confidence, the proportion of SE interns responding positively was significantly higher (p<0.05) than the fraction of SQ interns. SE interns demonstrated a mean 4.79 (36.6%) NPSG-compliant behaviors (out of 13 total), while SQ interns completed a mean 4.17 (32.0%) (p=0.09). Among those in surgical fields, SE interns demonstrated a mean 5.67 (43.6%) NPSG-compliant behaviors, while SQ interns completed a mean 2.33 (17.9%) (p=0.015). Focus group data indicates that SE was more contextually relevant than SQ and significantly more engaging. Conclusion While both online methodologies improved knowledge surrounding the NPSG, SE was more contextually relevant to trainees and engaging. SE impacted more significantly on both self reported confidence and the behaviour of surgical residents in a simulated scenario. PMID:22706930

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

PubMed

Cammi, R

2009-10-28

We present a general formulation of the coupled-cluster (CC) theory for a molecular solute described within the framework of the polarizable continuum model (PCM). The PCM-CC theory is derived in its complete form, called PTDE scheme, in which the correlated electronic density is used to have a self-consistent reaction field, and in an approximate form, called PTE scheme, in which the PCM-CC equations are solved assuming the fixed Hartree-Fock solvent reaction field. Explicit forms for the PCM-CC-PTDE equations are derived at the single and double (CCSD) excitation level of the cluster operator. At the same level, explicit equations for the analytical first derivatives of the PCM basic energy functional are presented, and analytical second derivatives are also discussed. The corresponding PCM-CCSD-PTE equations are given as a special case of the full theory.

Branch-Based Model for the Diameters of the Pulmonary Airways: Accounting for Departures From Self-Consistency and Registration Errors

PubMed Central

Neradilek, Moni B.; Polissar, Nayak L.; Einstein, Daniel R.; Glenny, Robb W.; Minard, Kevin R.; Carson, James P.; Jiao, Xiangmin; Jacob, Richard E.; Cox, Timothy C.; Postlethwait, Edward M.; Corley, Richard A.

2017-01-01

We examine a previously published branch-based approach for modeling airway diameters that is predicated on the assumption of self-consistency across all levels of the tree. We mathematically formulate this assumption, propose a method to test it and develop a more general model to be used when the assumption is violated. We discuss the effect of measurement error on the estimated models and propose methods that take account of error. The methods are illustrated on data from MRI and CT images of silicone casts of two rats, two normal monkeys, and one ozone-exposed monkey. Our results showed substantial departures from self-consistency in all five subjects. When departures from self-consistency exist, we do not recommend using the self-consistency model, even as an approximation, as we have shown that it may likely lead to an incorrect representation of the diameter geometry. The new variance model can be used instead. Measurement error has an important impact on the estimated morphometry models and needs to be addressed in the analysis. PMID:22528468

Entangled plasmon generation in nonlinear spaser system under the action of external magnetic field

NASA Astrophysics Data System (ADS)

Gubin, M. Yu.; Shesterikov, A. V.; Karpov, S. N.; Prokhorov, A. V.

2018-02-01

The present paper theoretically investigates features of quantum dynamics for localized plasmons in three-particle or four-particle spaser systems consisting of metal nanoparticles and semiconductor quantum dots. In the framework of the mean field approximation, the conditions for the observation of stable stationary regimes for single-particle plasmons in spaser systems are revealed, and realization of these regimes is discussed. The strong dipole-dipole interaction between adjacent nanoparticles for the four-particle spaser system is investigated. We show that this interaction can lead to the decreasing of the autocorrelation function values for plasmons. The generation of entangled plasmons in a three-particle spaser system with nonlinear plasmon-exciton interaction is predicted. The use of an external magnetic field is proposed for control of the cross correlations between plasmons in the three-particle spaser system.

Interhemispheric Asymmetry in the Mesosphere and Lower Thermosphere Observed by SABER/TIMED

NASA Astrophysics Data System (ADS)

Yee, J. H.

2017-12-01

In this paper we analyze nearly 15 years of satellite observations of temperature, airglow, and composition in the Mesosphere and Lower Thermosphere (MLT) to quantify their interhemispheric asymmetries ao one can provide quantitative links between observed asymmetries and the spatial and temporal variations of the gravity wave activity. Two processes are believed to be responsible for observed interhemispheric differences in the MLT. The first is the direct radiation effect from the eccentricity of the Earth orbit amd the other is the difference in gravity wave source distribution and filtering due to asymmetries in mean winds of the lower atmosphere. Both processes have been theoretically investigated to explain the observed asymmetry in some of the atmospheric parameters, but not self-consistently in all observed parameters together. In this paper we will show the asymmetry in the time-varying zonal-mean latitudinal structures of temperature, airglow emission rate, and composition observed by TIMED/SABER. We will quantify their interhemispheric asymmetries for different seasons under different solar activity conditions. In addition, temperature measurements will also be used to obtain temporal and spatial morphology of gravity wave potential energies. We will interpret the asymmetry in the observed fields and examine qualitatively their consistency with the two responsible processes, especially the one due to gravity wave filtering process. Our goal is to introduce and to share the spatial and temporal morphologies of all the observed fields to the modeling community so, together self-consistently, they be can be used to gain physical insights into the relative importance of various drivers responsible for the observed asymmetry, especially the role of gravity wave induced eddy drag and mixing, a critical, but least quantitatively understood process.

Phases and approximations of baryonic popcorn in a low-dimensional analogue of holographic QCD

NASA Astrophysics Data System (ADS)

Elliot-Ripley, Matthew

2015-07-01

The Sakai-Sugimoto model is the most pre-eminent model of holographic QCD, in which baryons correspond to topological solitons in a five-dimensional bulk spacetime. Recently it has been shown that a single soliton in this model can be well approximated by a flat-space self-dual Yang-Mills instanton with a small size, although studies of multi-solitons and solitons at finite density are currently beyond numerical computations. A lower-dimensional analogue of the model has also been studied in which the Sakai-Sugimoto soliton is replaced by a baby Skyrmion in three spacetime dimensions with a warped metric. The lower dimensionality of this model means that full numerical field calculations are possible, and static multi-solitons and solitons at finite density were both investigated, in particular the baryonic popcorn phase transitions at high densities. Here we present and investigate an alternative lower-dimensional analogue of the Sakai-Sugimoto model in which the Sakai-Sugimoto soliton is replaced by an O(3)-sigma model instanton in a warped three-dimensional spacetime stabilized by a massive vector meson. A more detailed range of baryonic popcorn phase transitions are found, and the low-dimensional model is used as a testing ground to check the validity of common approximations made in the full five-dimensional model, namely approximating fields using their flat-space equations of motion, and performing a leading order expansion in the metric.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST.

PubMed

Xu, X Q

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (psi,theta,micro) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST

NASA Astrophysics Data System (ADS)

Xu, X. Q.

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (ψ,θ,γ,μ) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Discussion on the energy content of the galactic dark matter Bose-Einstein condensate halo in the Thomas-Fermi approximation

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

De Souza, J.C.C.; Pires, M.O.C., E-mail: jose.souza@ufabc.edu.br, E-mail: marcelo.pires@ufabc.edu.br

We show that the galactic dark matter halo, considered composed of an axionlike particles Bose-Einstein condensate [6] trapped by a self-graviting potential [5], may be stable in the Thomas-Fermi approximation since appropriate choices for the dark matter particle mass and scattering length are made. The demonstration is performed by means of the calculation of the potential, kinetic and self-interaction energy terms of a galactic halo described by a Boehmer-Harko density profile. We discuss the validity of the Thomas-Fermi approximation for the halo system, and show that the kinetic energy contribution is indeed negligible.

Cauchy problem in spacetimes with closed timelike curves

NASA Astrophysics Data System (ADS)

Friedman, John; Morris, Michael S.; Novikov, Igor D.; Echeverria, Fernando; Klinkhammer, Gunnar; Thorne, Kip S.; Yurtsever, Ulvi

1990-09-01

The laws of physics might permit the existence, in the real Universe, of closed timelike curves (CTC's). Macroscopic CTC's might be a semiclassical consequence of Planck-scale, quantum gravitational, Lorentzian foam, if such foam exists. If CTC's are permitted, then the semiclassical laws of physics (the laws with gravity classical and other fields quantized or classical) should be augmented by a principle of self-consistency, which states that a local solution to the equations of physics can occur in the real Universe only if it can be extended to be part of a global solution, one which is well defined throughout the (nonsingular regions of) classical spacetime. The consequences of this principle are explored for the Cauchy problem of the evolution of a classical, massless scalar field Φ (satisfying □Φ=0) in several model spacetimes with CTC's. In general, self-consistency constrains the initial data for the field Φ. For a family of spacetimes with traversible wormholes, which initially possess no CTC's and then evolve them to the future of a stable Cauchy horizon scrH, self-consistency seems to place no constraints on initial data for Φ that are posed on past null infinity, and none on data posed on spacelike slices which precede scrH. By contrast, initial data posed in the future of scrH, where the CTC's reside, are constrained; but the constraints appear to be mild in the sense that in some neighborhood of every event one is free to specify initial data arbitrarily, with the initial data elsewhere being adjusted to guarantee self-consistent evolution. A spacetime whose self-consistency constraints have this property is defined to be ``benign with respect to the scalar field Φ.'' The question is posed as to whether benign spacetimes in some sense form a generic subset of all spacetimes with CTC's. It is shown that in the set of flat, spatially and temporally closed, 2-dimensional spacetimes the benign ones are not generic. However, it seems likely that every 4-dimensional, asymptotically flat space-time that is stable and has a topology of the form R×(S-one point), where S is a closed 3-manifold, is benign. Wormhole spacetimes are of this type, with S=S1×S2. We suspect that these types of self-consistency behavior of the scalar field Φ are typical for noninteracting (linearly superposing), classical fields. However, interacting classical systems can behave quite differently, as is demonstrated by a study of the motion of a hard-sphere billiard ball in a wormhole spacetime with closed timelike curves: If the ball is classical, then some choices of initial data (some values of the ball's initial position and velocity) give rise to unique, self-consistent motions of the ball; other choices produce two different self-consistent motions; and others might (but we are not yet sure) produce no self-consistent motions whatsoever. By contrast, in a path-integral formulation of the nonrelativistic quantum mechanics of such a billiard ball, there appears to be a unique, self-consistent set of probabilities for the outcomes of all measurements. This paper's conclusion, that CTC's may not be as nasty as people have assumed, is reinforced by the fact that they do not affect Gauss's theorem and thus do not affect the derivation of global conservation laws from differential ones. The standard conservation laws remain valid globally, and in asymptotically flat, wormhole spacetimes they retain a natural, quasilocal interpretation.

Influence of scattering processes on electron quantum states in nanowires

PubMed Central

Galenchik, Vadim; Borzdov, Andrei; Borzdov, Vladimir; Komarov, Fadei

2007-01-01

In the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternativeper seto the Fock approximation for the self-energy approach based on Green’s function formalism. However this approach is free of mathematical difficulties typical to the Fock approximation. Moreover, the developed method is simpler than the Fock approximation from the computational point of view. Using the approximation of stable one-particle quantum states it is proved that the electron scattering processes determine the dependence of electron energy versus its wave vector.

Supersonic flow calculation using a Reynolds-stress and an eddy thermal diffusivity turbulence model

NASA Technical Reports Server (NTRS)

Sommer, T. P.; So, R. M. C.; Zhang, H. S.

1993-01-01

A second-order model for the velocity field and a two-equation model for the temperature field are used to calculate supersonic boundary layers assuming negligible real gas effects. The modeled equations are formulated on the basis of an incompressible assumption and then extended to supersonic flows by invoking Morkovin's hypothesis, which proposes that compressibility effects are completely accounted for by mean density variations alone. In order to calculate the near-wall flow accurately, correction functions are proposed to render the modeled equations asymptotically consistent with the behavior of the exact equations near a wall and, at the same time, display the proper dependence on the molecular Prandtl number. Thus formulated, the near-wall second order turbulence model for heat transfer is applicable to supersonic flows with different Prandtl numbers. The model is validated against flows with different Prandtl numbers and supersonic flows with free-stream Mach numbers as high as 10 and wall temperature ratios as low as 0.3. Among the flow cases considered, the momentum thickness Reynolds number varies from approximately 4,000 to approximately 21,000. Good correlation with measurements of mean velocity, temperature, and its variance is obtained. Discernible improvements in the law-of-the-wall are observed, especially in the range where the big-law applies.

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

NASA Astrophysics Data System (ADS)

He, Jiangang; Franchini, Cesare

2017-11-01

In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization method and making use of the relation \

The Anisotropy of the Microwave Background to l=3500: Mosaic Observations with the Cosmic Background Imager

NASA Technical Reports Server (NTRS)

Pearson, T. J.; Mason, B. S.; Readhead, A. C. S.; Shepherd, M. C.; Sievers, J. L.; Udomprasert, P. S.; Cartwright, J. K.; Farmer, A. J.; Padin, S.; Myers, S. T.;

Einasto profiles and the dark matter power spectrum

NASA Astrophysics Data System (ADS)

Ludlow, Aaron D.; Angulo, Raúl E.

2017-02-01

We study the mass accretion histories (MAHs) and density profiles of dark matter haloes using N-body simulations of self-similar gravitational clustering from scale-free power spectra, P(k) ∝ kn. We pay particular attention to the density profile curvature, which we characterize using the shape parameter, α, of an Einasto profile. In agreement with previous findings, our results suggest that, despite vast differences in their MAHs, the density profiles of virialized haloes are remarkably alike. Nonetheless, clear departures from self-similarity are evident: For a given spectral index, α increases slightly but systematically with `peak height', ν ≡ δsc/σ(M, z), regardless of mass or redshift. More importantly, however, the `α-ν' relation depends on n: The steeper the initial power spectrum, the more gradual the curvature of both the mean MAHs and mean density profiles. These results are consistent with previous findings connecting the shapes of halo mass profiles and MAHs, and imply that dark matter haloes are not structurally self-similar but, through the merger history, retain a memory of the linear density field from which they form.

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

NASA Technical Reports Server (NTRS)

Harding, A. K.; Kirk, J. G.; Galloway, D. J.; Meszaros, P.

1984-01-01

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. Previously announced in STAR as N84-12012

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Structural versus dynamical origins of mean-field behavior in a self-organized critical model of neuronal avalanches

NASA Astrophysics Data System (ADS)

Moosavi, S. Amin; Montakhab, Afshin

2015-11-01

Critical dynamics of cortical neurons have been intensively studied over the past decade. Neuronal avalanches provide the main experimental as well as theoretical tools to consider criticality in such systems. Experimental studies show that critical neuronal avalanches show mean-field behavior. There are structural as well as recently proposed [Phys. Rev. E 89, 052139 (2014), 10.1103/PhysRevE.89.052139] dynamical mechanisms that can lead to mean-field behavior. In this work we consider a simple model of neuronal dynamics based on threshold self-organized critical models with synaptic noise. We investigate the role of high-average connectivity, random long-range connections, as well as synaptic noise in achieving mean-field behavior. We employ finite-size scaling in order to extract critical exponents with good accuracy. We conclude that relevant structural mechanisms responsible for mean-field behavior cannot be justified in realistic models of the cortex. However, strong dynamical noise, which can have realistic justifications, always leads to mean-field behavior regardless of the underlying structure. Our work provides a different (dynamical) origin than the conventionally accepted (structural) mechanisms for mean-field behavior in neuronal avalanches.

Non-equilibrium dynamics of artificial quantum matter

NASA Astrophysics Data System (ADS)

Babadi, Mehrtash

The rapid progress of the field of ultracold atoms during the past two decades has set new milestones in our control over matter. By cooling dilute atomic gases and molecules to nano-Kelvin temperatures, novel quantum mechanical states of matter can be realized and studied on a table-top experimental setup while bulk matter can be tailored to faithfully simulate abstract theoretical models. Two of such models which have witnessed significant experimental and theoretical attention are (1) the two-component Fermi gas with resonant s-wave interactions, and (2) the single-component Fermi gas with dipole-dipole interactions. This thesis is devoted to studying the non-equilibrium collective dynamics of these systems using the general framework of quantum kinetic theory. We present a concise review of the utilized mathematical methods in the first two chapters, including the Schwinger-Keldysh formalism of non-equilibrium quantum fields, two-particle irreducible (2PI) effective actions and the framework of quantum kinetic theory. We study the collective dynamics of the dipolar Fermi gas in a quasi-two-dimensional optical trap in chapter 3 and provide a detailed account of its dynamical crossover from the collisionless to the hydrodynamical regime. Chapter 4 is devoted to studying the dynamics of the attractive Fermi gas in the normal phase. Starting from the self-consistent T-matrix (pairing fluctuation) approximation, we systematically derive a set of quantum kinetic equations and show that they provide a globally valid description of the dynamics of the attractive Fermi gas, ranging from the weak-coupling Fermi liquid phase to the intermediate non-Fermi liquid pairing pseudogap regime and finally the strong-coupling Bose liquid phase. The shortcomings of the self-consistent T-matrix approximation in two spatial dimensions are discussed along with a proposal to overcome its unphysical behaviors. The developed kinetic formalism is finally utilized to reproduce and interpret the findings of a recent experiment done on the collective dynamics of trapped two-dimensional ultracold gases.

A Mean Field Approach to Self-Organization in Spatially Extended Perception-Action and Psychological Systems

NASA Astrophysics Data System (ADS)

Frank, Till; Beek, Peter

It is argued that perception-action systems should be considered as spatially extended systems on account of (i) the presence of spatially distributed synchronized brain activity during the performance of perceptual-motor tasks, and (ii) the failure of conventional zero-dimensional theoretical approaches to deal with multistable perception-action systems and hysteresis in the presence of noise. It is shown that in spatially extended systems self-organization can arise due to the emergence of mean field attractors. This mean field approach is exemplified for a particular class of perception-action systems, namely, rhythmic movements. In addition, clinical implications of the mean field approach and the notion of spatially extended perception-action systems are briefly discussed in the context of psychotherapy and Parkinson's disease.

The Awareness of Knowledge and Skill of Self-Defined Instructional Technologists in the Corporate Environment: An Interpretive Study

ERIC Educational Resources Information Center

Hutson, Patricia Evonne

2013-01-01

The description of the self-defined expert instructional technologist is unclear. Technologists in the field are identified in various ways. To determine the characteristics and competencies of self-defined expert instructional technologists, an interpretive field study consisting of interviews was conducted. The results revealed three core…

SU(N) affine Toda solitons and breathers from transparent Dirac potentials

NASA Astrophysics Data System (ADS)

Thies, Michael

2017-05-01

Transparent scalar and pseudoscalar potentials in the one-dimensional Dirac equation play an important role as self-consistent mean fields in 1  +  1 dimensional four-fermion theories (Gross-Neveu, Nambu-Jona Lasinio models) and quasi-one dimensional superconductors (Bogoliubov-de Gennes equation). Here, we show that they also serve as seed to generate a large class of classical multi-soliton and multi-breather solutions of su(N) affine Toda field theories, including the Lax representation and the corresponding vector. This generalizes previous findings about the relationship between real kinks in the Gross-Neveu model and classical solitons of the sinh-Gordon equation to complex twisted kinks.

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

NASA Technical Reports Server (NTRS)

Lee, Timothy J.

1989-01-01

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Effect of thermionic cathode heating current self-magnetic field on gaseous plasma generator characteristics

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

Lopatin, I. V., E-mail: lopatin@opee.hcei.tsc.ru; Akhmadeev, Yu. H.; Koval, N. N.

2015-10-15

The performance capabilities of the PINK, a plasma generator with a thermionic cathode mounted in the cavity of a hollow cathode, depending for its operation on a non-self-sustained low-pressure gas discharge have been investigated. It has been shown that when a single-filament tungsten cathode 2 mm in diameter is used and the peak filament current is equal to or higher than 100 A, the self-magnetic field of the filament current significantly affects the discharge current and voltage waveforms. This effect is due to changes in the time and space distributions of the emission current density from the hot cathode. Whenmore » the electron mean free path is close to the characteristic dimensions of the thermionic cathode, the synthesized plasma density distribution is nonuniform and the cathode is etched nonuniformly. The cathode lifetime in this case is 8–12 h. Using a cathode consisting of several parallel-connected tungsten filaments ∼0.8 mm in diameter moderates the effect of the self-magnetic field of the filament current and nearly doubles the cathode lifetime. The use of this type of cathode together with a discharge igniting electrode reduces the minimum operating pressure in the plasma generator to about one third of that required for the generator operation with a single-filament cathode (to 0.04 Pa)« less

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2014-05-14

This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

Statistics of certain models of evolution

NASA Astrophysics Data System (ADS)

Standish, Russell K.

1999-02-01

In a recent paper, Newman [J. Theo. Bio. 189, 235 (1997)] surveys the literature on power law spectra in evolution, self-organized criticality and presents a model of his own to arrive at a conclusion that self-organized criticality is not necessary for evolution. Not only did he miss a key model (Ecolab) that has a clear self-organized critical mechanism, but also Newman's model exhibits the same mechanism that gives rise to power law behavior, as does Ecolab. Newman's model is, in fact, a ``mean field'' approximation of a self-organized critical system. In this paper, I have also implemented Newman's model using the Ecolab software, removing the restriction that the number of species must remain constant. It turns out that the requirement of constant species number is nontrivial, leading to a global coupling between species that is similar in effect to the species interactions seen in Ecolab. In fact, the model must self-organize to a state where the long time average of speciations balances that of the extinctions; otherwise, the system either collapses or explodes. In view of this, Newman's model does not provide the hoped-for counterexample to the presence of self-organized criticality in evolution, but does provide a simple, almost analytic model that can be used to understand more intricate models such as Ecolab.

Notes on hyperscaling violating Lifshitz and shear diffusion

NASA Astrophysics Data System (ADS)

Kolekar, Kedar S.; Mukherjee, Debangshu; Narayan, K.

2017-07-01

We explore in greater detail our investigations of shear diffusion in hyperscaling violating Lifshitz theories in Phys. Lett. B 760, 86 (2016), 10.1016/j.physletb.2016.06.046. This adapts and generalizes the membrane-paradigm-like analysis of Kovtun, Son, and Starinets for shear gravitational perturbations in the near horizon region given certain self-consistent approximations, leading to the shear diffusion constant on an appropriately defined stretched horizon. In theories containing a gauge field, some of the metric perturbations mix with some of the gauge field perturbations and the above analysis is somewhat more complicated. We find a similar near-horizon analysis can be obtained in terms of new field variables involving a linear combination of the metric and the gauge field perturbation resulting in a corresponding diffusion equation. Thereby as before, for theories with Lifshitz and hyperscaling violating exponents z , θ satisfying z <4 -θ in four bulk dimensions, our analysis here results in a similar expression for the shear diffusion constant with power-law scaling with temperature suggesting universal behavior in relation to the viscosity bound. For z =4 -θ , we find logarithmic behavior.

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).

A field data assessment of contemporary models of beach cusp formation

USGS Publications Warehouse

Allen, J.R.; Psuty, N.P.; Bauer, B.O.; Carter, R.W.G.

1996-01-01

Cusp formation was observed during an instrumented, daily profiled, time series of a reflective beach in Canaveral National Seashore, Florida on January 5, 1988. The monitored cusp embayment formed by erosion of the foreshore and the cusp series had a mean spacing of approximately 28 m. During this time, inshore fluid flows were dominated by two standing edge waves at frequencies of 0.06 Hz (primary) and 0.035 Hz (secondary) whereas incident waves were broadbanded at 0.12-0.16 Hz. Directly measured flows (and indirectly estimated swash excursion) data support both the standing wave subharmonic model and the self-organization model of cusp formation in this study.

Pressure calculation in hybrid particle-field simulations

NASA Astrophysics Data System (ADS)

Milano, Giuseppe; Kawakatsu, Toshihiro

2010-12-01

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

Global conditions in the solar corona from 2010 to 2017

PubMed Central

Morgan, Huw; Taroyan, Youra

2017-01-01

Through reduction of a huge data set spanning 2010–2017, we compare mean global changes in temperature, emission measure (EM), and underlying photospheric magnetic field of the solar corona over most of the last activity cycle. The quiet coronal mean temperature rises from 1.4 to 1.8 MK, whereas EM increases by almost a factor of 50% from solar minimum to maximum. An increased high-temperature component near 3 MK at solar maximum drives the increase in quiet coronal mean temperature, whereas the bulk of the plasma remains near 1.6 MK throughout the cycle. The mean, spatially smoothed magnitude of the quiet Sun magnetic field rises from 1.6 G in 2011 to peak at 2.0 G in 2015. Active region conditions are highly variable, but their mean remains approximately constant over the cycle, although there is a consistent decrease in active region high-temperature emission (near 3 MK) between the peak of solar maximum and present. Active region mean temperature, EM, and magnetic field magnitude are highly correlated. Correlation between sunspot/active region area and quiet coronal conditions shows the important influence of decaying sunspots in driving global changes, although we find no appreciable delay between changes in active region area and quiet Sun magnetic field strength. The hot coronal contribution to extreme ultraviolet (EUV) irradiance is dominated by the quiet corona throughout most of the cycle, whereas the high variability is driven by active regions. Solar EUV irradiance cannot be predicted accurately by sunspot index alone, highlighting the need for continued measurements. PMID:28740861

Mean-flow measurements of the flow field diffusing bend

NASA Technical Reports Server (NTRS)

Mcmillan, O. J.

1982-01-01

Time-average measurements of the low-speed turbulent flow in a diffusing bend are presented. The experimental geometry consists of parallel top and bottom walls and curved diverging side walls. The turning of the center line of this channel is 40 deg, the area ratio is 1.5 and the ratios of height and center-line length to throat width are 1.5 and 3, respectively. The diffusing bend is preceded and followed by straight constant area sections. The inlet boundary layers on the parallel walls are artificially thickened and occupy about 30% of the channel height; those on the side walls develop naturally and are about half as thick. The free-stream speed at the inlet was approximately 30 m/sec for all the measurements. Inlet boundary layer mean velocity and turbulence intensity profiles are presented, as are data for wall static pressures, and at six cross sections, surveys of the velocity-vector and static-pressure fields. The dominant feature of the flow field is a pair of counter-rotating streamwise vortices formed by the cross-stream pressure gradient in the bend on which an overall deceleration is superimposed.

Charge modulation as fingerprints of phase-string triggered interference

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Tian, Chushun; Jiang, Hong-Chen; Qi, Yang; Weng, Zheng-Yu; Zaanen, Jan

2015-07-01

Charge order appears to be an ubiquitous phenomenon in doped Mott insulators, which is currently under intense experimental and theoretical investigations particularly in the high Tc cuprates. This phenomenon is conventionally understood in terms of Hartree-Fock-type mean-field theory. Here we demonstrate a mechanism for charge modulation which is rooted in the many-particle quantum physics arising in the strong coupling limit. Specifically, we consider the problem of a single hole in a bipartite t -J ladder. As a remnant of the fermion signs, the hopping hole picks up subtle phases pending the fluctuating spins, the so-called phase-string effect. We demonstrate the presence of charge modulations in the density matrix renormalization group solutions which disappear when the phase strings are switched off. This form of charge modulation can be understood analytically in a path-integral language with a mean-field-like approximation adopted, showing that the phase strings give rise to constructive interferences leading to self-localization. When the latter occurs, left- and right-moving propagating modes emerge inside the localization volume and their interference is responsible for the real space charge modulation.

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

Zhu, Zheng; Tian, Chushun; Jiang, Hong-Chen

Charge order appears to be an ubiquitous phenomenon in doped Mott insulators, which is currently under intense experimental and theoretical investigations particularly in the high T c cuprates. This phenomenon is conventionally understood in terms of Hartree-Fock-type mean-field theory. Here we demonstrate a mechanism for charge modulation which is rooted in the many-particle quantum physics arising in the strong coupling limit. Specifically, we consider the problem of a single hole in a bipartite t - J ladder. As a remnant of the fermion signs, the hopping hole picks up subtle phases pending the fluctuating spins, the so-called phase-string effect. Wemore » demonstrate the presence of charge modulations in the density matrix renormalization group solutions which disappear when the phase strings are switched off. This form of charge modulation can be understood analytically in a path-integral language with a mean-field-like approximation adopted, showing that the phase strings give rise to constructive interferences leading to self-localization. When the latter occurs, left- and right-moving propagating modes emerge inside the localization volume and their interference is responsible for the real space charge modulation.« less

Functional visual fields: relationship of visual field areas to self-reported function.

PubMed

Subhi, Hikmat; Latham, Keziah; Myint, Joy; Crossland, Michael D

2017-07-01

The aim of this study is to relate areas of the visual field to functional difficulties to inform the development of a binocular visual field assessment that can reflect the functional consequences of visual field loss. Fifty-two participants with peripheral visual field loss undertook binocular assessment of visual fields using the 30-2 and 60-4 SITA Fast programs on the Humphrey Field Analyser, and mean thresholds were derived. Binocular visual acuity, contrast sensitivity and near reading performance were also determined. Self-reported overall and mobility function were assessed using the Dutch ICF Activity Inventory. Greater visual field loss (0-60°) was associated with worse self-reported function both overall (R 2 = 0.50; p < 0.0001), and for mobility (R 2 = 0.64; p < 0.0001). Central (0-30°) and peripheral (30-60°) visual field areas were similarly related to mobility function (R 2 = 0.61, p < 0.0001 and R 2 = 0.63, p < 0.0001 respectively), although the peripheral (30-60°) visual field was the best predictor of mobility self-reported function in multiple regression analyses. Superior and inferior visual field areas related similarly to mobility function (R 2 = 0.56, p < 0.0001 and R 2 = 0.67, p < 0.0001 respectively). The inferior field was found to be the best predictor of mobility function in multiple regression analysis. Mean threshold of the binocular visual field to 60° eccentricity is a good predictor of self-reported function overall, and particularly of mobility function. Both the central (0-30°) and peripheral (30-60°) mean threshold are good predictors of self-reported function, but the peripheral (30-0°) field is a slightly better predictor of mobility function, and should not be ignored when considering functional consequences of field loss. The inferior visual field is a slightly stronger predictor of perceived overall and mobility function than the superior field. © 2017 The Authors Ophthalmic & Physiological Optics © 2017 The College of Optometrists.

Statistical mechanics of a cat's cradle

NASA Astrophysics Data System (ADS)

Shen, Tongye; Wolynes, Peter G.

2006-11-01

It is believed that, much like a cat's cradle, the cytoskeleton can be thought of as a network of strings under tension. We show that both regular and random bond-disordered networks having bonds that buckle upon compression exhibit a variety of phase transitions as a function of temperature and extension. The results of self-consistent phonon calculations for the regular networks agree very well with computer simulations at finite temperature. The analytic theory also yields a rigidity onset (mechanical percolation) and the fraction of extended bonds for random networks. There is very good agreement with the simulations by Delaney et al (2005 Europhys. Lett. 72 990). The mean field theory reveals a nontranslationally invariant phase with self-generated heterogeneity of tautness, representing 'antiferroelasticity'.

Collective dynamics of identical bistable self-sustained oscillators with delayed feedback coupled via a mean field

NASA Astrophysics Data System (ADS)

Ponomarenko, V. I.; Kul'minskii, D. D.; Karavaev, A. S.; Prokhorov, M. D.

2017-03-01

Peculiarities of the collective dynamics of self-sustained oscillators in an ensemble of identical bistable systems with delayed feedback coupled via a mean field have been experimentally studied and numerically simulated. It is established that the ensemble can occur in so-called "chimera" states, whereby some elements exhibit synchronous oscillations, while other oscillators exhibit asynchronous behavior.

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.

Aharonov-Casher effect and quantum transport in graphene based nano rings: A self-consistent Born approximation

NASA Astrophysics Data System (ADS)

Ghaderzadeh, A.; Rahbari, S. H. Ebrahimnazhad; Phirouznia, A.

2018-03-01

In this study, Rashba coupling induced Aharonov-Casher effect in a graphene based nano ring is investigated theoretically. The graphene based nano ring is considered as a central device connected to semi-infinite graphene nano ribbons. In the presence of the Rashba spin-orbit interaction, two armchair shaped edge nano ribbons are considered as semi-infinite leads. The non-equilibrium Green's function approach is utilized to obtain the quantum transport characteristics of the system. The relaxation and dephasing mechanisms within the self-consistent Born approximation is scrutinized. The Lopez-Sancho method is also applied to obtain the self-energy of the leads. We unveil that the non-equilibrium current of the system possesses measurable Aharonov-Casher oscillations with respect to the Rashba coupling strength. In addition, we have observed the same oscillations in dilute impurity regimes in which amplitude of the oscillations is shown to be suppressed as a result of the relaxations.

Photoionization of disk galaxies: An explanation of the sharp edges in the H I distribution

NASA Technical Reports Server (NTRS)

Dove, James B.; Shull, J. Michael

1994-01-01

We have reproduced the observed radial truncation of the H I distribution in isolated spiral galaxies with a model in which extragalactic radiation photoionizes the gaseous disk. For a galactic mass distribution model that reproduces the observed rotation curves, including dark matter in the disk and halo, the vertical structure of the gas is determined self-consistently. The ionization structure and column densities of H and He ions are computed by solving the radiation transfer equation for both continuum and lines. Our model is similar to that of Maloney, and the H I structure differs by less than 10%. The radial structure of the column density of H I is found to be more sensitive to the extragalactic radiation field than to the distribution of mass. For this reason, considerable progress can be made in determining the extragalactic flux of ionizing photons, phi(sub ex), with more 21 cm observations of isolated galaxies. However, owing to the uncertainty of the radial distribution of total hydrogen at large radii, inferring the extragalactic flux by comparing the observed edges to photoionization models is somewhat subjective. We find 1 x 10(exp 4)/sq cm/s is less than or approximately phi(sub ex) is less than or approximately 5 x 10(exp 4)/sq cm/s, corresponding to 2.1 is less than or approximately iota(sub 0) is less than or approximately 10.5 x 10(exp -23) ergs/sq cm/s/Hz/sr for a 1/nu spectrum. Although somewhat higher, our inferred range of iota(sub 0) is consistent with the large range of values obtained by Kulkarni & Fall from the 'proximity effect' toward Quasi-Stellar Objects (QSOs) at approximately 0.5.

Dynamics of polymers: A mean-field theory

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

Fredrickson, Glenn H.; Materials Research Laboratory, University of California, Santa Barbara, California 93106; Department of Materials, University of California, Santa Barbara, California 93106

2014-02-28

We derive a general mean-field theory of inhomogeneous polymer dynamics; a theory whose form has been speculated and widely applied, but not heretofore derived. Our approach involves a functional integral representation of a Martin-Siggia-Rose (MSR) type description of the exact many-chain dynamics. A saddle point approximation to the generating functional, involving conditions where the MSR action is stationary with respect to a collective density field ρ and a conjugate MSR response field ϕ, produces the desired dynamical mean-field theory. Besides clarifying the proper structure of mean-field theory out of equilibrium, our results have implications for numerical studies of polymer dynamicsmore » involving hybrid particle-field simulation techniques such as the single-chain in mean-field method.« less

The Red Queen model of recombination hot-spot evolution: a theoretical investigation.

PubMed

Latrille, Thibault; Duret, Laurent; Lartillot, Nicolas

2017-12-19

In humans and many other species, recombination events cluster in narrow and short-lived hot spots distributed across the genome, whose location is determined by the Zn-finger protein PRDM9. To explain these fast evolutionary dynamics, an intra-genomic Red Queen model has been proposed, based on the interplay between two antagonistic forces: biased gene conversion, mediated by double-strand breaks, resulting in hot-spot extinction, followed by positive selection favouring new PRDM9 alleles recognizing new sequence motifs. Thus far, however, this Red Queen model has not been formalized as a quantitative population-genetic model, fully accounting for the intricate interplay between biased gene conversion, mutation, selection, demography and genetic diversity at the PRDM9 locus. Here, we explore the population genetics of the Red Queen model of recombination. A Wright-Fisher simulator was implemented, allowing exploration of the behaviour of the model (mean equilibrium recombination rate, diversity at the PRDM9 locus or turnover rate) as a function of the parameters (effective population size, mutation and erosion rates). In a second step, analytical results based on self-consistent mean-field approximations were derived, reproducing the scaling relations observed in the simulations. Empirical fit of the model to current data from the mouse suggests both a high mutation rate at PRDM9 and strong biased gene conversion on its targets.This article is part of the themed issue 'Evolutionary causes and consequences of recombination rate variation in sexual organisms'. © 2017 The Authors.

The Red Queen model of recombination hot-spot evolution: a theoretical investigation

PubMed Central

Latrille, Thibault; Duret, Laurent

2017-01-01

In humans and many other species, recombination events cluster in narrow and short-lived hot spots distributed across the genome, whose location is determined by the Zn-finger protein PRDM9. To explain these fast evolutionary dynamics, an intra-genomic Red Queen model has been proposed, based on the interplay between two antagonistic forces: biased gene conversion, mediated by double-strand breaks, resulting in hot-spot extinction, followed by positive selection favouring new PRDM9 alleles recognizing new sequence motifs. Thus far, however, this Red Queen model has not been formalized as a quantitative population-genetic model, fully accounting for the intricate interplay between biased gene conversion, mutation, selection, demography and genetic diversity at the PRDM9 locus. Here, we explore the population genetics of the Red Queen model of recombination. A Wright–Fisher simulator was implemented, allowing exploration of the behaviour of the model (mean equilibrium recombination rate, diversity at the PRDM9 locus or turnover rate) as a function of the parameters (effective population size, mutation and erosion rates). In a second step, analytical results based on self-consistent mean-field approximations were derived, reproducing the scaling relations observed in the simulations. Empirical fit of the model to current data from the mouse suggests both a high mutation rate at PRDM9 and strong biased gene conversion on its targets. This article is part of the themed issue ‘Evolutionary causes and consequences of recombination rate variation in sexual organisms’. PMID:29109226

Multiscale Analysis of Rapidly Rotating Dynamo Simulations

NASA Astrophysics Data System (ADS)

Orvedahl, Ryan; Calkins, Michael; Featherstone, Nicholas

2017-11-01

The magnetic field of the planets and stars are generated by dynamo action in their electrically conducting fluid interiors. Numerical models of this process solve the fundamental equations of magnetohydrodynamics driven by convection in a rotating spherical shell. Rotation plays an important role in modifying the resulting convective flows and the self-generated magnetic field. We present results of simulating rapidly rotating systems that are unstable to dynamo action. We use the pseudo-spectral code Rayleigh to generate a suite of direct numerical simulations. Each simulation uses the Boussinesq approximation and is characterized by an Ekman number (Ek = ν / ΩL2) of 10-5. We vary the degree of convective forcing to obtain a range of convective Rossby numbers. The resulting flows and magnetic structures are analyzed using a Reynolds decomposition. We determine the relative importance of each term in the scale-separated governing equations and estimate the relevant spatial scales responsible for generating the mean magnetic field.

A 2D Gaussian-Beam-Based Method for Modeling the Dichroic Surfaces of Quasi-Optical Systems

NASA Astrophysics Data System (ADS)

Elis, Kevin; Chabory, Alexandre; Sokoloff, Jérôme; Bolioli, Sylvain

2016-08-01

In this article, we propose an approach in the spectral domain to treat the interaction of a field with a dichroic surface in two dimensions. For a Gaussian beam illumination of the surface, the reflected and transmitted fields are approximated by one reflected and one transmitted Gaussian beams. Their characteristics are determined by means of a matching in the spectral domain, which requires a second-order approximation of the dichroic surface response when excited by plane waves. This approximation is of the same order as the one used in Gaussian beam shooting algorithm to model curved interfaces associated with lenses, reflector, etc. The method uses general analytical formulations for the GBs that depend either on a paraxial or far-field approximation. Numerical experiments are led to test the efficiency of the method in terms of accuracy and computation time. They include a parametric study and a case for which the illumination is provided by a horn antenna. For the latter, the incident field is firstly expressed as a sum of Gaussian beams by means of Gabor frames.

Visual Field Asymmetries in Attention Vary with Self-Reported Attention Deficits

ERIC Educational Resources Information Center

Poynter, William; Ingram, Paul; Minor, Scott

2010-01-01

The purpose of this study was to determine whether an index of self-reported attention deficits predicts the pattern of visual field asymmetries observed in behavioral measures of attention. Studies of "normal" subjects do not present a consistent pattern of asymmetry in attention functions, with some studies showing better left visual field (LVF)…

Equation of state for neutron stars. Some recent developments

NASA Astrophysics Data System (ADS)

Haensel, P.; Fortin, M.

2017-12-01

Calculations using the chiral effective field theory (ChEFT) indicate that the four-body force contribution to the equation of state (EOS) of pure neutron matter (PNM) at the nuclear density n 0 is negligibly small. However, the overall uncertainty in the EOS of PNM at n 0 remains ∼ 20%. Relativistic mean field (RMF) calculations with in-medium scaling, and including hyperons and Δ resonances, can be made consistent with recent nuclear and astrophysical constraints. Dirac-Brueckner-Hartree-Fock calculations with some medium dependence of the nuclear interaction yield neutron star (NS) models with hyperonic cores consistent with 2 M⊙ stars and agreeing with the saturation parameters of nuclear matter. Many unified EOS for the NS crust and core were calculated, and are reviewed here. The effect of the finite size of baryons on the EOS, its treatment via the excluded-volume approximation, and its relevance for the hypothetical hybrid-star twins at ∼ 2 M⊙ are dicussed.

Self-consistent Bulge/Disk/Halo Galaxy Dynamical Modeling Using Integral Field Kinematics

NASA Astrophysics Data System (ADS)

Taranu, D. S.; Obreschkow, D.; Dubinski, J. J.; Fogarty, L. M. R.; van de Sande, J.; Catinella, B.; Cortese, L.; Moffett, A.; Robotham, A. S. G.; Allen, J. T.; Bland-Hawthorn, J.; Bryant, J. J.; Colless, M.; Croom, S. M.; D'Eugenio, F.; Davies, R. L.; Drinkwater, M. J.; Driver, S. P.; Goodwin, M.; Konstantopoulos, I. S.; Lawrence, J. S.; López-Sánchez, Á. R.; Lorente, N. P. F.; Medling, A. M.; Mould, J. R.; Owers, M. S.; Power, C.; Richards, S. N.; Tonini, C.

2017-11-01

We introduce a method for modeling disk galaxies designed to take full advantage of data from integral field spectroscopy (IFS). The method fits equilibrium models to simultaneously reproduce the surface brightness, rotation, and velocity dispersion profiles of a galaxy. The models are fully self-consistent 6D distribution functions for a galaxy with a Sérsic profile stellar bulge, exponential disk, and parametric dark-matter halo, generated by an updated version of GalactICS. By creating realistic flux-weighted maps of the kinematic moments (flux, mean velocity, and dispersion), we simultaneously fit photometric and spectroscopic data using both maximum-likelihood and Bayesian (MCMC) techniques. We apply the method to a GAMA spiral galaxy (G79635) with kinematics from the SAMI Galaxy Survey and deep g- and r-band photometry from the VST-KiDS survey, comparing parameter constraints with those from traditional 2D bulge-disk decomposition. Our method returns broadly consistent results for shared parameters while constraining the mass-to-light ratios of stellar components and reproducing the H I-inferred circular velocity well beyond the limits of the SAMI data. Although the method is tailored for fitting integral field kinematic data, it can use other dynamical constraints like central fiber dispersions and H I circular velocities, and is well-suited for modeling galaxies with a combination of deep imaging and H I and/or optical spectra (resolved or otherwise). Our implementation (MagRite) is computationally efficient and can generate well-resolved models and kinematic maps in under a minute on modern processors.

Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks

DOE PAGES

Park, Jong-Kyu; Logan, Nikolas C.

2017-03-01

Toroidal torque is one of the most important consequences of non-axisymmetric fields in tokamaks. The well-known neoclassical toroidal viscosity (NTV) is due to the second-order toroidal force from anisotropic pressure tensor in the presence of these asymmetries. This work shows that the first-order toroidal force originating from the same anisotropic pressure tensor, despite having no flux surface average, can significantly modify the local perturbed force balance and thus must be included in perturbed equilibrium self-consistent with NTV. The force operator with an anisotropic pressure tensor is not self-adjoint when the NTV torque is finite and thus is solved directly formore » each component. This approach yields a modified, non-self-adjoint Euler-Lagrange equation that can be solved using a variety of common drift-kinetic models in generalized tokamak geometry. The resulting energy and torque integral provides a unique way to construct a torque response matrix, which contains all the information of self-consistent NTV torque profiles obtainable by applying non-axisymmetric fields to the plasma. This torque response matrix can then be used to systematically optimize non-axisymmetric field distributions for desired NTV profiles. Published by AIP Publishing.« less

On the role of fluctuations in the modeling of complex systems.

NASA Astrophysics Data System (ADS)

Droz, Michel; Pekalski, Andrzej

2016-09-01

The study of models is ubiquitous in sciences like physics, chemistry, ecology, biology or sociology. Models are used to explain experimental facts or to make new predictions. For any system, one can distinguish several levels of description. In the simplest mean-field like description the dynamics is described in terms of spatially averaged quantities while in a microscopic approach local properties are taken into account and local fluctuations for the relevant variables are present. The properties predicted by these two different approaches may be drastically different. In a large body of research literature concerning complex systems this problem is often overlooked and simple mean-field like approximation are used without asking the question of the robustness of the corresponding predictions. The goal of this paper is twofold, first to illustrate the importance of the fluctuations in a self-contained and pedagogical way, by revisiting two different classes of problems where thorough investigations have been conducted (equilibrium and non-equilibrium statistical physics). Second, we present our original research on the dynamics of population of annual plants which are competing among themselves for just one resource (water) through a stochastic dynamics. Depending on the observable considered, the mean-field like and microscopic approaches agree or totally disagree. There is not a general criterion allowing to decide a priori when the two approaches will agree.

Phonon assisted carrier motion on the Wannier-Stark ladder

NASA Astrophysics Data System (ADS)

Cheung, Alfred; Berciu, Mona

2014-03-01

It is well known that at zero temperature and in the absence of electron-phonon coupling, the presence of an electric field leads to localization of carriers residing in a single band of finite bandwidth. In this talk, we will present an implementation of the self-consistent Born approximation (SCBA) to study the effect of weak electron-phonon coupling on the motion of a carrier in a biased system. At moderate and strong electron-phonon coupling, we supplement the SCBA, describing the string of phonons left behind by the carrier, with the momentum average approximation to describe the phonon cloud that accompanies the resulting polaron. We find that coupling to the lattice delocalizes the carrier, as expected, although long-lived resonances resulting from the Wannier-Stark states of the polaron may appear in certain regions of the parameter space. We end with a discussion of how our method can be improved to model disorder, other types of electron-phonon coupling, and electron-hole pair dissociation in a biased system.

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.

PubMed

Grell, Gilbert; Bokarev, Sergey I; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver

2015-08-21

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H2O)6](2+) complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

Electronic properties of copper aluminate examined by three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, Niels; Svane, Axel

2010-03-01

Electronic properties of 3R.CuAlO2 are derived vs. pressure from ab initio band structure calculations within the local-density approximation (LDA), LDA+U scheme as well as the quasiparticle self-consistent GW approximation (QSGW, van Schilfgaarde, Kotani, and Falaev). The LDA underestimates the gap and places the Cu-3d states at too high energies. An effective U value, 8.2 eV, can be selected so that LDA+U lowers the 3d states to match XPS data and such that the lowest gap agrees rather well with optical absorption experiments. The electrical field gradient (EFG) on Cu is in error when calculated within the LDA. The agreement with experiment can be improved by LDA+U, but a larger U, 13.5 eV, is needed for full adjustment. QSGW yields correct Cu-EFG and, when electron-hole correlations are included, also correct band gaps. The QSGW and LDA band gap deformation potential values differ significantly.

The electric double layer at a metal electrode in pure water

NASA Astrophysics Data System (ADS)

Brüesch, Peter; Christen, Thomas

2004-03-01

Pure water is a weak electrolyte that dissociates into hydronium ions and hydroxide ions. In contact with a charged electrode a double layer forms for which neither experimental nor theoretical studies exist, in contrast to electrolytes containing extrinsic ions like acids, bases, and solute salts. Starting from a self-consistent solution of the one-dimensional modified Poisson-Boltzmann equation, which takes into account activity coefficients of point-like ions, we explore the properties of the electric double layer by successive incorporation of various correction terms like finite ion size, polarization, image charge, and field dissociation. We also discuss the effect of the usual approximation of an average potential as required for the one-dimensional Poisson-Boltzmann equation, and conclude that the one-dimensional approximation underestimates the ion density. We calculate the electric potential, the ion distributions, the pH-values, the ion-size corrected activity coefficients, and the dissociation constants close to the electric double layer and compare the results for the various model corrections.

Towards a fully self-consistent inversion combining historical and paleomagnetic data for geomagnetic field reconstructions

NASA Astrophysics Data System (ADS)

Arneitz, P.; Leonhardt, R.; Fabian, K.; Egli, R.

2017-12-01

Historical and paleomagnetic data are the two main sources of information about the long-term geomagnetic field evolution. Historical observations extend to the late Middle Ages, and prior to the 19th century, they consisted mainly of pure declination measurements from navigation and orientation logs. Field reconstructions going back further in time rely solely on magnetization acquired by rocks, sediments, and archaeological artefacts. The combined dataset is characterized by a strongly inhomogeneous spatio-temporal distribution and highly variable data reliability and quality. Therefore, an adequate weighting of the data that correctly accounts for data density, type, and realistic error estimates represents the major challenge for an inversion approach. Until now, there has not been a fully self-consistent geomagnetic model that correctly recovers the variation of the geomagnetic dipole together with the higher-order spherical harmonics. Here we present a new geomagnetic field model for the last 4 kyrs based on historical, archeomagnetic and volcanic records. The iterative Bayesian inversion approach targets the implementation of reliable error treatment, which allows different record types to be combined in a fully self-consistent way. Modelling results will be presented along with a thorough analysis of model limitations, validity and sensitivity.

Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics

PubMed Central

Kreula, J. M.; Clark, S. R.; Jaksch, D.

2016-01-01

We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements non-equilibrium dynamical mean field theory (DMFT) and uses a digital quantum simulator to solve a quantum impurity problem whose parameters are iterated to self-consistency via a classically computed feedback loop where quantum gate errors can be partly accounted for. We analyse the performance of the scheme in an example case. PMID:27609673

Modeling MHD accretion-ejection: episodic ejections of jets triggered by a mean-field disk dynamo

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

Stepanovs, Deniss; Fendt, Christian; Sheikhnezami, Somayeh, E-mail: deniss@stepanovs.org, E-mail: fendt@mpia.de

2014-11-20

We present MHD simulations exploring the launching, acceleration, and collimation of jets and disk winds. The evolution of the disk structure is consistently taken into account. Extending our earlier studies, we now consider the self-generation of the magnetic field by an α{sup 2}Ω mean-field dynamo. The disk magnetization remains on a rather low level, which helps to evolve the simulations for T > 10, 000 dynamical time steps on a domain extending 1500 inner disk radii. We find the magnetic field of the inner disk to be similar to the commonly found open field structure, favoring magneto-centrifugal launching. The outermore » disk field is highly inclined and predominantly radial. Here, differential rotation induces a strong toroidal component, which plays a key role in outflow launching. These outflows from the outer disk are slower, denser, and less collimated. If the dynamo action is not quenched, magnetic flux is continuously generated, diffuses outward through the disk, and fills the entire disk. We have invented a toy model triggering a time-dependent mean-field dynamo. The duty cycles of this dynamo lead to episodic ejections on similar timescales. When the dynamo is suppressed as the magnetization falls below a critical value, the generation of the outflows and also accretion is inhibited. The general result is that we can steer episodic ejection and large-scale jet knots by a disk-intrinsic dynamo that is time-dependent and regenerates the jet-launching magnetic field.« less

Incompressibility in finite nuclei and nuclear matter

NASA Astrophysics Data System (ADS)

Stone, J. R.; Stone, N. J.; Moszkowski, S. A.

2014-04-01

The incompressibility (compression modulus) K0 of infinite symmetric nuclear matter at saturation density has become one of the major constraints on mean-field models of nuclear many-body systems as well as of models of high density matter in astrophysical objects and heavy-ion collisions. It is usually extracted from data on the giant monopole resonance (GMR) or calculated using theoretical models. We present a comprehensive reanalysis of recent data on GMR energies in even-even 112-124Sn and 106,100-116Cd and earlier data on 58≤A≤208 nuclei. The incompressibility of finite nuclei KA is calculated from experimental GMR energies and expressed in terms of A-1/3 and the asymmetry parameter β =(N-Z)/A as a leptodermous expansion with volume, surface, isospin, and Coulomb coefficients Kvol, Ksurf, Kτ, and KCoul. Only data consistent with the scaling approximation, leading to a fast converging leptodermous expansion, with negligible higher-order-term contributions to KA, were used in the present analysis. Assuming that the volume coefficient Kvol is identified with K0, the KCoul=-(5.2±0.7) MeV and the contribution from the curvature term KcurvA-2/3 in the expansion is neglected, compelling evidence is found for K0 to be in the range 250

Gauging the Effects of Self-efficacy, Social Support, and Coping Style on Self-management Behaviors in Chinese Cancer Survivors.

PubMed

Geng, Zhaohui; Ogbolu, Yolanda; Wang, Jichuan; Hinds, Pamela S; Qian, Huijuan; Yuan, Changrong

2018-02-14

Better self-management control in cancer survivors would benefit their functional status, quality of life, and health service utilization. Factors such as self-efficacy, social support, and coping style are important predictors of self-management behaviors of cancer survivors; however, the impact of these factors on self-management behaviors has not yet been empirically tested in Chinese cancer survivors. The aim of this study was to examine how self-efficacy, social support, and coping style affect specific self-management behaviors. A secondary data analysis was completed from a cross-sectional study. A total of 764 cancer survivors were recruited in the study. Validated instruments were used to assess patients' self-efficacy, social support, and coping style. Structural equation modeling (SEM) was used to test the hypothesis. The SEM model fits the data very well, with root mean square error of approximation (RMSEA) of 0.034; close-fit test cannot reject the hypothesis of root mean square error of approximation of 0.05 or less, comparative fit index of 0.91, Tucker-Lewis index of 0.90, and weighted root mean square residual of 0.82. For the measurement models in the SEM, all items loaded highly on their underlying first-order factors, and the first-order factors loaded highly on their underlying second-order factors (self-efficacy and social support, respectively). The model demonstrated that self-efficacy and social support directly and indirectly, via coping style, affect 3 self-management behaviors (ie, communication, exercise, and information seeking). Our results provide evidence that self-efficacy and social support impose significant direct effects, as well as indirect effects via copying style, on the self-management of cancer survivors. Our findings may help nurses to further improve their care of cancer survivors in terms of their self-management behaviors, specifically communication, exercise, and information seeking.

Self-consistent field theory simulations of polymers on arbitrary domains

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

Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu; Laachi, Nabil; Delaney, Kris

2016-12-15

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refinemore » the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.« less

Refinement of the nocturnal boundary layer budget method for quantifying agricultural greenhouse gas emissions

NASA Astrophysics Data System (ADS)

Wittebol, Laura A.

Measuring greenhouse gas (GHG) emissions directly at the farm scale is most relevant to the agricultural sector and has the potential to eliminate some of the uncertainty arising from scaling up from plot or field studies or down from regional or national levels. The stable nighttime atmosphere acts as a chamber within which sequentially-measured GHG concentration profiles determine the flux of GHGs. With the overall goal of refining the nocturnal boundary layer (NBL) budget method to obtain reliable flux estimates at a scale representative of the typical eastern Canadian farm (approximately 1 km2), fluxes of CO2, N2O, and CH4 were measured at two agricultural farms in Eastern Canada. Field sites in 1998 and 2002 were located on an experimental farm adjacent to a suburb southwest of the city of Ottawa, ON, a relatively flat area with corn, hay, and soy as the dominant crops. The field site in 2003 was located in the rural community of Coteau-du-Lac, QC, about 20 km southwest of the island of Montreal, a fairly flat area bordered by the St. Lawrence River to the south, consisting mainly of corn and hay with a mixture of soy and vegetable crops. A good agreement was obtained between the overall mean NBL budget-measured CO2 flux at both sites, near-in-time windy night eddy covariance data and previously published results. The mean NBL-measured N2O flux from all wind directions and farming management was of the same order of magnitude as, but slightly higher than, previously published baseline N2O emissions from agroecosystems. Methane fluxes results were judged to be invalid as they were extremely sensitive to wind direction change. Spatial sampling of CO 2, N2O, and CH4 around the two sites confirmed that [CH4] distribution was particularly sensitive to the nature of the emission source, field conditions, and wind direction. Optimal NBL conditions for measuring GHG fluxes, present approximately 60% of the time in this study, consisted of a very stable boundary layer in which GHG profiles converged at the top of the layer allowing a quick determination of the NBL flux integration height. For suboptimal NBL conditions consisting of intermittent turbulence where GHG profiles did not converge, a flux integration method was developed which yielded estimates similar to those obtained during optimal conditions. Eighty percent of the GHG flux in optimal NBL conditions corresponded to a footprint-modelled source area of approximately 2 km upwind, slightly beyond the typical length of a farm in Coteau-du-Lac. A large portion (50%) of the flux came from within 1 km upwind of the measurement site, showing the influence of local sources. 'Top-down' NBL-measured flux values were compared with aggregated field, literature and IPCC flux values for four footprint model-defined areas across both sites, with results indicating that in baseline climatic and farm management conditions, with no apparent intermittent NBL phenomena, the aggregated flux was a good approximation of the NBL-measured flux.

On the Approximation of Generalized Lipschitz Function by Euler Means of Conjugate Series of Fourier Series

PubMed Central

Kushwaha, Jitendra Kumar

2013-01-01

Approximation theory is a very important field which has various applications in pure and applied mathematics. The present study deals with a new theorem on the approximation of functions of Lipschitz class by using Euler's mean of conjugate series of Fourier series. In this paper, the degree of approximation by using Euler's means of conjugate of functions belonging to Lip (ξ(t), p) class has been obtained. Lipα and Lip (α, p) classes are the particular cases of Lip (ξ(t), p) class. The main result of this paper generalizes some well-known results in this direction. PMID:24379744

Mean Field Approach to the Giant Wormhole Problem

NASA Astrophysics Data System (ADS)

Gamba, A.; Kolokolov, I.; Martellini, M.

We introduce a gaussian probability density for the space-time distribution of worm-holes, thus taking effectively into account wormhole interaction. Using a mean-field approximation for the free energy, we show that giant wormholes are probabilistically suppressed in a homogenous isotropic “large” universe.

Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

2018-06-01

The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc < 30 K) in LaCr2Si2C. Other parameters are also computed as: the magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

Mouvements collectifs de grandes amplitudes dans les noyaux : une approche microscopique

NASA Astrophysics Data System (ADS)

Giannoni, M.-J.

Various aspects of the adiabatic limit of the time-dependent Hartree-Fock approximation are studied. This formalism is a mean field theory for nuclear collective motion which provides microscopical foundations to the successful phenomenological collective models, and whose validity is not restricted to small amplitude phenomena. Emphasis is put on the classical Hamiltonian-like structure of the dynamical equations. Several limiting cases of the general formalism are considered : Random Phase Approximation, Nuclear Hydrodynamics, case of a single collective variable. Applications to low-lying vibrational modes are described. Results are discussed in terms of sum rules. A quantitative comparison between self-consistent and Inglis cranking mass parameters is made. Important dynamical corrections to the Hartree-Fock ground state are expected for soft nuclei. On étudie divers aspects de l'approximation de Hartree-Fock dépendant du temps à la limite adiabatique. Ce formalisme est une théorie de champ moyen adaptée à la description de phénomènes collectifs dans les noyaux, et dont le domaine de validité n'est pas limité aux mouvements de faibles amplitudes ; d'autre part il permet, grâce à l'approximation adiabatique, de comprendre en termes microscopiques les modèles collectifs purement phénoménologiques. La structure Hamiltonienne classique des équations de mouvement, est étudiée en détail. On considère plusieurs cas limites du formalisme général : approximation des phases au hasard (RPA), limite hydrodynamique, réduction à une seule variable collective. Dans le cadre de ce dernier cas limite, on calcule les paramètres de masse pour les modes vibrationnels quadrupolaires de plusieurs noyaux. Les résultats sont discutés en termes de règle de somme. On compare les paramètres de masse autocohérents aux paramètres de masse d'Inglis. Le formalisme conduit à d'importantes corrections, d'origine dynamique, à l'état fondamental de Hartree-Fock pour des noyaux mous.

Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells

NASA Astrophysics Data System (ADS)

Azarhoosh, Pooya; McKechnie, Scott; Frost, Jarvist M.; Walsh, Aron; van Schilfgaarde, Mark

2016-09-01

The hybrid perovskite CH3NH3PbI3 (MAPI) exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. Large internal electric fields act on spin-orbit-coupled band extrema, shifting band-edges to inequivalent wavevectors, making the fundamental gap indirect. From a description of photoluminescence within the quasiparticle self-consistent GW approximation for MAPI, CdTe, and GaAs, we predict carrier lifetime as a function of light intensity and temperature. At operating conditions we find radiative recombination in MAPI is reduced by a factor of more than 350 compared to direct gap behavior. The indirect gap is retained with dynamic disorder.

A functional renormalization method for wave propagation in random media

NASA Astrophysics Data System (ADS)

Lamagna, Federico; Calzetta, Esteban

2017-08-01

We develop the exact renormalization group approach as a way to evaluate the effective speed of the propagation of a scalar wave in a medium with random inhomogeneities. We use the Martin-Siggia-Rose formalism to translate the problem into a non equilibrium field theory one, and then consider a sequence of models with a progressively lower infrared cutoff; in the limit where the cutoff is removed we recover the problem of interest. As a test of the formalism, we compute the effective dielectric constant of an homogeneous medium interspersed with randomly located, interpenetrating bubbles. A simple approximation to the renormalization group equations turns out to be equivalent to a self-consistent two-loops evaluation of the effective dielectric constant.

Quantum noise of a Bose-Einstein condensate in an optical cavity, correlations, and entanglement

NASA Astrophysics Data System (ADS)

Szirmai, G.; Nagy, D.; Domokos, P.

2010-04-01

A Bose-Einstein condensate of ultracold atoms inside the field of a laser-driven optical cavity exhibits dispersive optical bistability. We describe this system by using mean-field approximation and by analyzing the correlation functions of the linearized quantum fluctuations around the mean-field solution. The entanglement and the statistics of the atom-field quadratures are given in the stationary state. It is shown that the mean-field solution, that is, the Bose-Einstein condensate, is robust against entanglement generation for most of the phase diagram.

Self-gravity in thin discs and edge effects: an extension of Paczynski's approximation

NASA Astrophysics Data System (ADS)

Trova, Audrey; Huré, Jean-Marc; Hersant, Franck

2014-03-01

Because hydrostatic equilibrium of gaseous discs is partly governed by the gravity field, we have estimated the component caused by a vertically homogeneous disc with particular attention to the outer regions where self-gravity appears most often. The accuracy of the integral formula is better than 1% regardless of the disc thickness, radial extension and radial density profile. At order zero, the field is even algebraic for thin discs and reads -4πGΣ(R) × fedges(R) at disc surface, which means a correction of Paczynski's formula by a multiplying factor fedges ≲ ½, which depends on the relative distance to the edges and the local disc thickness. For very centrally condensed discs, however, this local contribution can be surpassed by the action of mass stored in the inner regions, possibly resulting in fedges ≫ 1. A criterion setting the limit between these two regimes is derived. These results are robust in the sense that the details of vertical stratification are not critical. We briefly discuss how hydrostatic equilibrium is affected. In particular, the disc flaring probably does not reverse in the self-gravitating region, which contradicts what is usually obtained from Paczynski's formula. This suggests that i) these outer regions are probably not fully shadowed by the inner ones (when the disc is illuminated by a central star); and ii) the flared shape of discs does not firmly prove the absence or weakness of self-gravity.

Influence of coherent structures on the evolution of an axisymmetric turbulent jet

NASA Astrophysics Data System (ADS)

Breda, Massimiliano; Buxton, Oliver R. H.

2018-03-01

The role of initial conditions in affecting the evolution toward self-similarity of an axisymmetric turbulent jet is examined. The jet's near-field coherence was manipulated by non-circular exit geometries of identical open area, De2, including a square and a fractal exit, for comparison with a classical round orifice jet. Hot-wire anemometry and 2D-planar particle image velocimetry experiments were performed between the exit and a location 26De downstream, where the Reynolds stress profiles are self-similar. This study shows that a fractal geometry significantly changes the near-field structure of the jet, breaking up the large-scale coherent structures, thereby affecting the entrainment rate of the background fluid into the jet stream. It is found that many of the jet's turbulent characteristics scale with the number of eddy turnover times rather than simply the streamwise coordinate, with the entrainment rate (amongst others) found to be comparable across the different jets after approximately 3-4 eddies have been overturned. The study is concluded by investigating the jet's evolution toward a self-similar state. No differences are found for the large-scale spreading rate of the jets in the weakly self-similar region, so defined as the region for which some, but not all of the terms of the mean turbulent kinetic energy equation are self-similar. However, the dissipation rate of the turbulent kinetic energy was found to vary more gradually in x than predicted according to the classical equilibrium theories of Kolmogorov. Instead, the dissipation was found to vary in a non-equilibrium fashion for all three jets tested.

Internal gravity, self-energy, and disruption of comets and asteroids

NASA Astrophysics Data System (ADS)

Dobrovolskis, Anthony R.; Korycansky, D. G.

2018-03-01

The internal gravity and self-gravitational energy of a comet, asteroid, or small moon have applications to their geophysics, including their formation, evolution, cratering, and disruption, the stresses and strains inside such objects, sample return, eventual asteroid mining, and planetary defense strategies for potentially hazardous objects. This paper describes the relation of an object's self-energy to its collisional disruption energy, and shows how to determine an object's self-energy from its internal gravitational potential. Any solid object can be approximated to any desired accuracy by a polyhedron of sufficient complexity. An analytic formula is known for the gravitational potential of any homogeneous polyhedron, but it is widely believed that this formula applies only on the surface or outside of the object. Here we show instead that this formula applies equally well inside the object. We have used these formulae to develop a numerical code which evaluates the self-energy of any homogeneous polyhedron, along with the gravitational potential and attraction both inside and outside of the object, as well as the slope of its surface. Then we use our code to find the internal, external, and surface gravitational fields of the Platonic solids, asteroid (216) Kleopatra, and comet 67P/Churyumov-Gerasimenko, as well as their surface slopes and their self-gravitational energies. We also present simple spherical, ellipsoidal, cuboidal, and duplex models of Kleopatra and comet 67P, and show how to generalize our methods to inhomogeneous objects and magnetic fields. At present, only the self-energies of spheres, ellipsoids, and cuboids (boxes) are known analytically (or semi-analytically). The Supplementary Material contours the central potential and self-energy of homogeneous ellipsoids and cuboids of all aspect ratios, and also analytically the self-gravitational energy of a "duplex" consisting of two coupled spheres. The duplex is a good model for "contact binary" comets and asteroids; in fact, most comets seem to be bilobate, and might be described better as "dirty snowmen" than as "dirty snowballs".

Influence of Visual Motion, Suggestion, and Illusory Motion on Self-Motion Perception in the Horizontal Plane.

PubMed

Rosenblatt, Steven David; Crane, Benjamin Thomas

2015-01-01

A moving visual field can induce the feeling of self-motion or vection. Illusory motion from static repeated asymmetric patterns creates a compelling visual motion stimulus, but it is unclear if such illusory motion can induce a feeling of self-motion or alter self-motion perception. In these experiments, human subjects reported the perceived direction of self-motion for sway translation and yaw rotation at the end of a period of viewing set visual stimuli coordinated with varying inertial stimuli. This tested the hypothesis that illusory visual motion would influence self-motion perception in the horizontal plane. Trials were arranged into 5 blocks based on stimulus type: moving star field with yaw rotation, moving star field with sway translation, illusory motion with yaw, illusory motion with sway, and static arrows with sway. Static arrows were used to evaluate the effect of cognitive suggestion on self-motion perception. Each trial had a control condition; the illusory motion controls were altered versions of the experimental image, which removed the illusory motion effect. For the moving visual stimulus, controls were carried out in a dark room. With the arrow visual stimulus, controls were a gray screen. In blocks containing a visual stimulus there was an 8s viewing interval with the inertial stimulus occurring over the final 1s. This allowed measurement of the visual illusion perception using objective methods. When no visual stimulus was present, only the 1s motion stimulus was presented. Eight women and five men (mean age 37) participated. To assess for a shift in self-motion perception, the effect of each visual stimulus on the self-motion stimulus (cm/s) at which subjects were equally likely to report motion in either direction was measured. Significant effects were seen for moving star fields for both translation (p = 0.001) and rotation (p<0.001), and arrows (p = 0.02). For the visual motion stimuli, inertial motion perception was shifted in the direction consistent with the visual stimulus. Arrows had a small effect on self-motion perception driven by a minority of subjects. There was no significant effect of illusory motion on self-motion perception for either translation or rotation (p>0.1 for both). Thus, although a true moving visual field can induce self-motion, results of this study show that illusory motion does not.

Effective Hydraulic Conductivity of Three-Dimensional Heterogeneous Formations of Lognormal Permeability Distribution: The Impact of Connectivity

NASA Astrophysics Data System (ADS)

Zarlenga, A.; Janković, I.; Fiori, A.; Dagan, G.

2018-03-01

Uniform mean flow takes place in a 3-D heterogeneous formation of normal hydraulic logconductivity Y=ln⁡K. The aim of the study is to derive the dependence of the horizontal Kefh and vertical Kefv effective conductivities on the structural parameters of hydraulic conductivity and investigate the impact of departure from multi-Gaussianity on Kef, by numerical simulations of flow in formations that share the same pdf and covariance of Y but differ in the connectivity of classes of Y. The main result is that for the extreme models of connected and disconnected high Y zones the ratio between the effective conductivities in isotropic media is much smaller than in 2-D. The dependence of Kefh and Kefv upon the logconductivity variance and the anisotropy ratio is compared with existing approximations (first-order, Landau-Matheron conjecture, self-consistent approximation). Besides the theoretical interest, the results offer a basis for empirical relationships to be used in applications.

Electronic properties of 3R-CuAlO2 under pressure: Three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, N. E.; Svane, A.; Laskowski, R.; Palanivel, B.; Modak, P.; Chantis, A. N.; van Schilfgaarde, M.; Kotani, T.

2010-01-01

The pressure variation in the structural parameters, u and c/a , of the delafossite CuAlO2 is calculated within the local-density approximation (LDA). Further, the electronic structures as obtained by different approximations are compared: LDA, LDA+U , and a recently developed “quasiparticle self-consistent GW ” (QSGW) approximation. The structural parameters obtained by the LDA agree very well with experiments but, as expected, gaps in the formal band structure are underestimated as compared to optical experiments. The (in LDA too high lying) Cu3d states can be down shifted by LDA+U . The magnitude of the electric field gradient (EFG) as obtained within the LDA is far too small. It can be “fitted” to experiments in LDA+U but a simultaneous adjustment of the EFG and the gap cannot be obtained with a single U value. QSGW yields reasonable values for both quantities. LDA and QSGW yield significantly different values for some of the band-gap deformation potentials but calculations within both approximations predict that 3R-CuAlO2 remains an indirect-gap semiconductor at all pressures in its stability range 0-36 GPa, although the smallest direct gap has a negative pressure coefficient.

Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations.

PubMed

Greco, Cristina; Jiang, Ying; Chen, Jeff Z Y; Kremer, Kurt; Daoulas, Kostas Ch

2016-11-14

Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential. The range of the potentials, σ, controls the strength of correlations due to non-bonded interactions. Increasing σ (which can be seen as an increase of coarse-graining) while preserving the integrated strength of the potentials reduces correlations. The model is studied with particle-based Monte Carlo (MC) simulations and SCF theory which uses partial enumeration to describe discrete WLC. In MC simulations the Helmholtz free energy is calculated as a function of strength of MS interactions to obtain reference thermodynamic data. To calculate the free energy of the nematic branch with respect to the disordered melt, we employ a special thermodynamic integration (TI) scheme invoking an external field to bypass the first-order isotropic-nematic transition. Methodological aspects which have not been discussed in earlier implementations of the TI to LC are considered. Special attention is given to the rotational Goldstone mode. The free-energy landscape in MC and SCF is directly compared. For moderate σ the differences highlight the importance of local non-bonded orientation correlations between segments, which SCF neglects. Simple renormalization of parameters in SCF cannot compensate the missing correlations. Increasing σ reduces correlations and SCF reproduces well the free energy in MC simulations.