101 research outputs found
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
The band structure of BeTe - a combined experimental and theoretical study
Using angle-resolved synchrotron-radiation photoemission spectroscopy we have
determined the dispersion of the valence bands of BeTe(100) along ,
i.e. the [100] direction. The measurements are analyzed with the aid of a
first-principles calculation of the BeTe bulk band structure as well as of the
photoemission peaks as given by the momentum conserving bulk transitions.
Taking the calculated unoccupied bands as final states of the photoemission
process, we obtain an excellent agreement between experimental and calculated
spectra and a clear interpretation of almost all measured bands. In contrast,
the free electron approximation for the final states fails to describe the BeTe
bulk band structure along properly.Comment: 21 pages plus 4 figure
Plasmonic excitations in noble metals: The case of Ag
The delicate interplay between plasmonic excitations and interband
transitions in noble metals is described by means of {\it ab initio}
calculations and a simple model in which the conduction electron plasmon is
coupled to the continuum of electron-hole pairs. Band structure effects,
specially the energy at which the excitation of the -like bands takes place,
determine the existence of a subthreshold plasmonic mode, which manifests
itself in Ag as a sharp resonance at 3.8 eV. However, such a resonance is not
observed in the other noble metals. Here, this different behavior is also
analyzed and an explanation is provided.Comment: 9 pages, 8 figure
Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory
On the basis of a new ab initio, all-electron response scheme, formulated
within time-dependent density-functional theory, we solve the puzzle posed by
the anomalous dispersion of the plasmon linewidth in K. The key damping
mechanism is shown to be decay into particle-hole pairs involving empty states
of d-symmetry. While the effect of many-particle correlations is small, the
correlations built into the "final-state" -d-bands play an important, and
novel, role ---which is related to the phase-space complexity associated with
these flat bands. Our case study of plasmon lifetime in K illustrates the
importance of ab initio paradigms for the study of excitations in
correlated-electron systems.Comment: 12 pages, 4 figures, for html browsing see http://web.utk.edu/~weik
Exact/heuristic hybrids using rVNS and hyperheuristics for workforce scheduling
In this paper we study a complex real-world workforce scheduling
problem. We propose a method of splitting the problem into smaller parts and
solving each part using exhaustive search. These smaller parts comprise a
combination of choosing a method to select a task to be scheduled and a method
to allocate resources, including time, to the selected task. We use reduced
Variable Neighbourhood Search (rVNS) and hyperheuristic approaches to
decide which sub problems to tackle. The resulting methods are compared to
local search and Genetic Algorithm approaches. Parallelisation is used to
perform nearly one CPU-year of experiments. The results show that the new
methods can produce results fitter than the Genetic Algorithm in less time and
that they are far superior to any of their component techniques. The method
used to split up the problem is generalisable and could be applied to a wide
range of optimisation problems
First-principles calculation of the thermal properties of silver
The thermal properties of silver are calculated within the quasi-harmonic
approximation, by using phonon dispersions from density-functional perturbation
theory, and the pseudopotential plane-wave method. The resulting free energy
provides predictions for the temperature dependence of various quantities such
as the equilibrium lattice parameter, the bulk modulus, and the heat capacity.
Our results for the thermal properties are in good agreement with available
experimental data in a wide range of temperatures. As a by-product, we
calculate phonon frequency and Grueneisen parameter dispersion curves which are
also in good agreement with experiment.Comment: 9 pages, 8 figures, submitted to Phys. Rev. B April 30, 1998). Other
related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
Motivated by the negative thermal expansion observed for silicon between 20 K
and 120 K, we present first an ab initio study of the volume dependence of
interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and
of the associated mode Gruneisen parameters. The influence of successive
nearest neighbors shells is analysed. Analytical formulas, taking into account
interactions up to second nearest neighbors, are developped for phonon
frequencies of TA(X) and TA(L) modes and the corresponding mode Gruneisen
parameters. We also analyze the volume and pressure dependence of various
thermodynamic properties (specific heat, bulk modulus, thermal expansion), and
point out the effect of the negative mode Gruneisen parameters of the acoustic
branches on these properties. Finally, we present the evolution of the mean
square atomic displacement and of the atomic temperature factor with the
temperature for different volumes, for which the anomalous effects are even
greater.Comment: 24 pages, Revtex 3.0, 11 figures, accepted for publication in Phys.
Rev.
Exchange-correlation kernels for excited states in solids
The performance of several common approximations for the exchange-correlation
kernel within time-dependent density-functional theory is tested for elementary
excitations in the homogeneous electron gas. Although the adiabatic
local-density approximation gives a reasonably good account of the plasmon
dispersion, systematic errors are pointed out and traced to the neglect of the
wavevector dependence. Kernels optimized for atoms are found to perform poorly
in extended systems due to an incorrect behavior in the long-wavelength limit,
leading to quantitative deviations that significantly exceed the experimental
error bars for the plasmon dispersion in the alkali metals.Comment: 7 pages including 5 figures, RevTe
Phonons and related properties of extended systems from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in
crystals, using density-functional perturbation theory, with emphasis on the
plane-wave pseudo-potential method. Several specialized topics are treated,
including the implementation for metals, the calculation of the response to
macroscopic electric fields and their relevance to long wave-length vibrations
in polar materials, the response to strain deformations, and higher-order
responses. The success of this methodology is demonstrated with a number of
applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic
- …