72 research outputs found
Exact-exchange density-functional theory for quasi-two-dimensional electron gases
A simple exact-exchange density-functional method for a quasi-two-dimensional
electron gas with variable density is presented. An analytical expression for
the exact-exchange potential with only one occupied subband is provided,
without approximations. When more subbands are occupied the exact-exchange
potential is obtained numerically. The theory shows that, in contradiction with
LDA, the exact-exchange potential exhibits discontinuities and the system
suffers a zero-temperature first-order transition each time a subband is
occupied. Results suggesting that the translational symmetry might be
spontaneously broken at zero temperature are presented. An extension of the
theory to finite temperatures allows to describe a drop in the intersubband
spacing in good quantitative agreement with recent experiments.Comment: 14 pages, 3 figure
Exact-exchange density-functional calculations for noble-gas solids
The electronic structure of noble-gas solids is calculated within density
functional theory's exact-exchange method (EXX) and compared with the results
from the local-density approximation (LDA). It is shown that the EXX method
does not reproduce the fundamental energy gaps as well as has been reported for
semiconductors. However, the EXX-Kohn-Sham energy gaps for these materials
reproduce about 80 % of the experimental optical gaps. The structural
properties of noble-gas solids are described by the EXX method as poorly as by
the LDA one. This is due to missing Van der Waals interactions in both, LDA and
EXX functionals.Comment: 4 Fig
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
We present an exact expression for the frequency-dependent Kohn-Sham
exact-exchange (EXX) kernel for periodic insulators, which can be employed for
the calculation of electronic response properties within time-dependent (TD)
density-functional theory. It is shown that the EXX kernel has a
long-wavelength divergence behavior of the exact full exchange-correlation
kernel and thus rectifies one serious shortcoming of the adiabatic
local-density approximation and generalized-gradient approximations kernels. A
comparison between the TDEXX and the GW-approximation-Bethe-Salpeter-equation
approach is also made.Comment: two column format 6 pages + 1 figure, to be publisehd in Physical
Review
Density-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation
We report density-functional studies of several small molecules (, and ) within the Krieger-Li-Iafrate (KLI)
approximation to the exact Kohn-Sham local exchange potential, using a
three-dimensional real-space finite-difference pseudopotential method. It is
found that exchange-only KLI leads to markedly improved eigenvalue spectra
compared to those obtained within the standard local-density approximation
(LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF)
method. For structural properties, exchange-only KLI results are close to the
corresponding HF values. We find that the addition of LDA or GGA correlation
energy functionals to the KLI exact exchange energy functional does not lead to
systematic improvements.Comment: 16 pages including 1 fugure, to be published in Phys. Rev. A Nov. 1
'9
Trial wave functions for High-Pressure Metallic Hydrogen
Many body trial wave functions are the key ingredient for accurate Quantum
Monte Carlo estimates of total electronic energies in many electron systems. In
the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function
must be conjugated with the efficiency of its evaluation. We report recent
progress in trial wave functions for metallic hydrogen implemented in the
Coupled Electron-Ion Monte Carlo method. We describe and characterize several
types of trial functions of increasing complexity in the range of the coupling
parameter . We report wave function comparisons for
disordered protonic configurations and preliminary results for thermal
averages.Comment: 11 pages, 6 figures, submitted to Computer Physics Communication
Towards an Accurate Identification of Pyloric Neuron Activity with VSDi
Voltage-sensitive dye imaging (VSDi) which enables simultaneous optical recording of many neurons in the pyloric circuit of the stomatogastric ganglion is an important technique to supplement electrophysiological recordings. However, utilising the technique to identify pyloric neurons directly is a computationally exacting task that requires the development of sophisticated signal processing procedures to analyse the tri-phasic pyloric patterns generated by these neurons. This paper presents our work towards commissioning such procedures. The results achieved to date are most encouraging
Comparative study of density functional theories of the exchange-correlation hole and energy in silicon
We present a detailed study of the exchange-correlation hole and
exchange-correlation energy per particle in the Si crystal as calculated by the
Variational Monte Carlo method and predicted by various density functional
models. Nonlocal density averaging methods prove to be successful in correcting
severe errors in the local density approximation (LDA) at low densities where
the density changes dramatically over the correlation length of the LDA hole,
but fail to provide systematic improvements at higher densities where the
effects of density inhomogeneity are more subtle. Exchange and correlation
considered separately show a sensitivity to the nonlocal semiconductor crystal
environment, particularly within the Si bond, which is not predicted by the
nonlocal approaches based on density averaging. The exchange hole is well
described by a bonding orbital picture, while the correlation hole has a
significant component due to the polarization of the nearby bonds, which
partially screens out the anisotropy in the exchange hole.Comment: 16 pages, 5 figures, RevTeX, added conten
Quasi-molecular and atomic phases of dense solid hydrogen
The high-pressure phases of solid hydrogen are of fundamental interest and
relevant to the interior of giant planets; however, knowledge of these phases
is far from complete. Particle swarm optimization (PSO) techniques were applied
to a structural search, yielding hitherto unexpected high-pressure phases of
solid hydrogen at pressures up to 5 TPa. An exotic quasi-molecular mC24
structure (space group C2/c, stable at 0.47-0.59 TPa) with two types of
intramolecular bonds was predicted, providing a deeper understanding of
molecular dissociation in solid hydrogen, which has been a mystery for decades.
We further predicted the existence of two atomic phases: (i) the oC12 structure
(space group Cmcm, stable at > 2.1 TPa), consisting of planar H3 clusters, and
(ii) the cI16 structure, previously observed in lithium and sodium, stable
above 3.5 TPa upon consideration of the zero-point energy. This work clearly
revised the known zero-temperature and high-pressure (>0.47 TPa) phase diagram
for solid hydrogen and has implications for the constituent structures of giant
planets.Comment: accepted in The Journal of Physical Chemistr
Structural Phase Transition at High Temperatures in Solid Molecular Hydrogen and Deuterium
We study the effect of temperature up to 1000K on the structure of dense
molecular para-hydrogen and ortho-deuterium, using the path-integral Monte
Carlo method. We find a structural phase transition from orientationally
disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca
symmetry before melting. The transition is basically induced by thermal
fluctuations, but quantum fluctuations of protons (deuterons) are important in
determining the transition temperature through effectively hardening the
intermolecular interaction. We estimate the phase line between hcp and Cmca
phases as well as the melting line of the Cmca solid.Comment: 8 pages, 7 figures; accepted in Phys. Rev.
Optimized Effective Potential for Extended Hubbard Model
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band
Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly
mapped onto an auxiliary local Kohn-Sham (KS) problem within a
density-functional theory. The mapping provides a new insight into the
interpretation of the KS equations. (i) With an appropriate choice of the basic
variable, there is a universal form of the KS potential, which is applicable
both for the antiferromagnetic and the charge ordered solutions. (ii) The
Kohn-Sham and Hartree-Fock eigenvalues are interconnected by a scaling
transformation. (iii) The band-gap problem is attributed to the derivative
discontinuity of the basic variable as the function of the electron number,
rather than a finite discontinuity of the KS potential. (iv) It is argued that
the conductivity gap and the energies of spin-wave excitations can be entirely
defined by the parameters of the ground state and the KS eigenvalues.Comment: 21 page, 3 figure
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