161 research outputs found
Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory
Specific matrix elements of exchange and correlation kernels in
time-dependent density-functional theory are computed. The knowledge of these
matrix elements not only constraints approximate time-dependent functionals,
but also allows to link different practical approaches to excited states,
either based on density-functional theory, or on many-body perturbation theory,
despite the approximations that have been performed to derive them.Comment: Submitted to Phys. Rev. Lett. (February 4, 1999). Other related
publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm
A simple, efficient, and general treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids
We present a general scheme for treating the integrable singular terms within
exact exchange (EXX) Kohn-Sham or Hartree-Fock (HF) methods for periodic
solids. We show that the singularity corrections for treating these
divergencies depend only on the total number and the positions of k-points and
on the lattice vectors, in particular the unit cell volume, but not on the
particular positions of atoms within the unit cell. The method proposed here to
treat the singularities constitutes a stable, simple to implement, and general
scheme that can be applied to systems with arbitrary lattice parameters within
either the EXX Kohn-Sham or the HF formalism. We apply the singularity
correction to a typical symmetric structure, diamond, and to a more general
structure, trans-polyacetylene. We consider the effect of the singularity
corrections on volume optimisations and k-point convergence. While the
singularity corrections clearly depends on the total number of k-points, it
exhibits a remarkably small dependence upon the choice of the specific
arrangement of the k-points.Comment: 24 pages, 5 Figures, re-submitted to Phys. Rev. B after revision
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
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
Nonuniqueness of the Potentials of Spin-Density-Functional Theory
It is shown that, contrary to widely held beliefs, the potentials of
spin-density-functional theory (SDFT) are not unique functionals of the spin
densities. Explicit examples of distinct sets of potentials with the same
ground-state densities are constructed, and general arguments that uniqueness
should not occur in SDFT and other generalized density-functional theories are
given. As a consequence, various types of applications of SDFT require
significant corrections or modifications.Comment: 4 pages, no figure
Parameterized optimized effective potential for atoms
The optimized effective potential equations for atoms have been solved by
parameterizing the potential. The expansion is tailored to fulfill the known
asymptotic behavior of the effective potential at both short and long
distances. Both single configuration and multi configuration trial wave
functions are implemented. Applications to several atomic systems are presented
improving previous works. The results here obtained are very close to those
calculated in either the Hartree-Fock and the multi configurational
Hartree-Fock framework.Comment: 8 pages, 3 figure
Self-regulated charge transfer and band tilt in nm-scale polar GaN films
To date, the generic polarization of Bernardini, Fiorentini and Vanderbilt
(PBFV) has been widely used to address the issue of polarity in III-V nitride
semiconductors, but improvements in nitride materials and the performance of
optoelectronic devices have been limited. The current first-principles
calculation for the electronic structures of nm-scale [0001] GaN films show
that the internal electric fields and the band tilt of these films are in
opposite direction to those predicted by PBFV. Additionally, it is determined
that an intrinsic self-regulated charge transfer across the film limits the
electrostatic potential difference across the film, which renders the local
conduction band energy minimum (at the Ga-terminated surface) approximately
equal to the local valence band energy maximum (at the N-terminated surface).
This effect is found to occur in films thicker than ~4nm
Broken-symmetry-adapted Green function theory of condensed matter systems:towards a vector spin-density-functional theory
The group theory framework developed by Fukutome for a systematic analysis of
the various broken symmetry types of Hartree-Fock solutions exhibiting spin
structures is here extended to the general many body context using spinor-Green
function formalism for describing magnetic systems. Consequences of this theory
are discussed for examining the magnetism of itinerant electrons in nanometric
systems of current interest as well as bulk systems where a vector spin-density
form is required, by specializing our work to spin-density-functional
formalism. We also formulate the linear response theory for such a system and
compare and contrast them with the recent results obtained for localized
electron systems. The various phenomenological treatments of itinerant magnetic
systems are here unified in this group-theoretical description.Comment: 17 page
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