881 research outputs found
Curvilinear coordinates for full-core atoms
Curvilinear coordinates, first introduced by F. Gygi for valence-only
electronic systems within the local-density functional theory, can be used to
describe both core and valence electrons in electronic-structure calculations.
A simple and quite general coordinate transformation results in a large, yet
affordable plane-wave energy cutoff for full-core systems (e.g., about 120 Ryd
for carbon or silicon) within the local-density functional theory, and in a
reduced correlation time for full-core variational Monte Carlo calculations.
Numerical tests for isolated Li, C, and Si atoms are presented.Comment: 14 pages, 8 Postscript figures; acknowledgements and two refs. adde
Chemical Hardness, Linear Response, and Pseudopotential Transferability
We propose a systematic method of analyzing pseudopotential transferability
based on linear-response properties of the free atom, including self-consistent
chemical hardness and polarizability. Our calculation of hardness extends the
approach of Teter\cite{teter} not only by including self-consistency, but also
by generalizing to non-diagonal hardness matrices, thereby allowing us to test
for transferability to non-spherically symmetric environments. We apply the
method to study the transferability of norm-conserving pseudopotentials for a
variety of elements in the Periodic Table. We find that the self-consistent
corrections are frequently significant, and should not be neglected. We prove
that the partial-core correction improves the pseudopotential hardness of
alkali metals considerably. We propose a quantity to represent the average
hardness error and calculate this quantity for many representative elements as
a function of pseudopotential cutoff radii. We find that the atomic
polarizabilities are usually well reproduced by the norm-conserving
pseudopotentials. Our results provide useful guidelines for making optimal
choices in the pseudopotential generation procedure.Comment: Revtex (preprint style, 33 pages) + 9 postscript figures A version in
two-column article style with embedded figures is available at
http://electron.rutgers.edu/~dhv/preprints/index.html#l
Pair-distribution functions of the two-dimensional electron gas
Based on its known exact properties and a new set of extensive fixed-node
reptation quantum Monte Carlo simulations (both with and without backflow
correlations, which in this case turn out to yield negligible improvements), we
propose a new analytical representation of (i) the spin-summed
pair-distribution function and (ii) the spin-resolved potential energy of the
ideal two-dimensional interacting electron gas for a wide range of electron
densities and spin polarization, plus (iii) the spin-resolved pair-distribution
function of the unpolarized gas. These formulae provide an accurate reference
for quantities previously not available in analytic form, and may be relevant
to semiconductor heterostructures, metal-insulator transitions and quantum dots
both directly, in terms of phase diagram and spin susceptibility, and
indirectly, as key ingredients for the construction of new two-dimensional spin
density functionals, beyond the local approximation.Comment: 12 pages, 10 figures; misprints correcte
Unified modelling of the thermoelectric properties in SrTiO3
Thermoelectric materials are opening a promising pathway to address energy
conversion issues governed by a competition between thermal and electronic
transport. Improving the efficiency is a difficult task, a challenge that
requires new strategies to unearth optimized compounds. We present a theory of
thermoelectric transport in electron doped SrTiO3, based on a realistic tight
binding model that includes relevant scattering processes. We compare our
calculations against a wide panel of experimental data, both bulk and thin
films. We find a qualitative and quantitative agreement over both a wide range
of temperatures and carrier concentrations, from light to heavily doped.
Moreover, the results appear insensitive to the nature of the dopant La, B, Gd
and Nb. Thus, the quantitative success found in the case of SrTiO3, reveals an
efficient procedure to explore new routes to improve the thermoelectric
properties in oxides.Comment: 5 figures, manuscript submitte
Ab initio Molecular Dynamics in Adaptive Coordinates
We present a new formulation of ab initio molecular dynamics which exploits
the efficiency of plane waves in adaptive curvilinear coordinates, and thus
provides an accurate treatment of first-row elements. The method is used to
perform a molecular dynamics simulation of the CO_2 molecule, and allows to
reproduce detailed features of its vibrational spectrum such as the splitting
of the Raman sigma+_g mode caused by Fermi resonance. This new approach opens
the way to highly accurate ab initio simulations of organic compounds.Comment: 11 pages, 3 PostScript figure
Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys
Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80%
sodium) are studied using density functional calculations combined with
molecular dynamics(Car-Parrinello method). The frequency-dependent electric
conductivities for the systems are calculated by means of the Kubo-Greenwood
formula.
The extrapolated DC conductivities are in good agreement with the
experimental data and reproduce the strong variation with the concentration.
The maximum of conductivity is obtained, in agreement with experiment, near the
equimolar composition.
The strong variation of conductivity, ranging from almost semiconducting up
to metallic behaviour, can be understood by an analysis of the
densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma
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