587 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
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
Tailoring strain in SrTiO3 compound by low energy He+ irradiation
The ability to generate a change of the lattice parameter in a near-surface
layer of a controllable thickness by ion implantation of strontium titanate is
reported here using low energy He+ ions. The induced strain follows a
distribution within a typical near-surface layer of 200 nm as obtained from
structural analysis. Due to clamping effect from the underlying layer, only
perpendicular expansion is observed. Maximum distortions up to 5-7% are
obtained with no evidence of amorphisation at fluences of 1E16 He+ ions/cm2 and
ion energies in the range 10-30 keV.Comment: 11 pages, 4 figures, Accepted for publication in Europhysics Letter
(http://iopscience.iop.org/0295-5075
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
Local-spin-density functional for multideterminant density functional theory
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any
density and spin polarization, an accurate estimate for the energy of a
modified homogeneous electron gas where electrons repel each other only with a
long-range coulombic tail. This allows us to construct an analytic
local-spin-density exchange-correlation functional appropriate to new,
multideterminantal versions of the density functional theory, where quantum
chemistry and approximate exchange-correlation functionals are combined to
optimally describe both long- and short-range electron correlations.Comment: revised version, ti appear in PR
A mixed ultrasoft/normconserved pseudopotential scheme
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the
normconservation is released for only one or a few angular channels, is
presented. Within this scheme some difficulties of the truly ultrasoft
pseudopotentials are overcome without sacrificing the pseudopotential softness.
i) Ghost states are easily avoided without including semicore shells. ii) The
ultrasoft pseudo-charge-augmentation functions can be made more soft. iii) The
number of nonlocal operators is reduced. The scheme will be most useful for
transition metals, and the feasibility and accuracy of the scheme is
demonstrated for the 4d transition metal rhodium.Comment: 4 pages, 2 figure
Ab initio simulations of liquid NaSn alloys: Zintl anions and network formation
Using the Car-Parrinello technique, ab initio molecular dynamics simulations
are performed for liquid NaSn alloys in five different compositions (20, 40,
50, 57 and 80 % sodium). The obtained structure factors agree well with the
data from neutron scattering experiments. The measured prepeak in the structure
factor is reproduced qualitatively for most compositions. The calculated and
measured positions of all peaks show the same trend as function of the
composition.\\ The dynamic simulations also yield information about the
formation and stability of Sn clusters (Zintl anions) in the liquid. In our
simulations of compositions with 50 and 57 % sodium we observe the formation of
networks of tin atoms. Thus, isolated tin clusters are not stable in such
liquids. For the composition with 20 % tin only isolated atoms or dimers of tin
appear, ``octet compounds'' of one Sn atom surrounded by 4 Na atoms are not
observed.Comment: 12 pages, Latex, 3 Figures on reques
Variational finite-difference representation of the kinetic energy operator
A potential disadvantage of real-space-grid electronic structure methods is
the lack of a variational principle and the concomitant increase of total
energy with grid refinement. We show that the origin of this feature is the
systematic underestimation of the kinetic energy by the finite difference
representation of the Laplacian operator. We present an alternative
representation that provides a rigorous upper bound estimate of the true
kinetic energy and we illustrate its properties with a harmonic oscillator
potential. For a more realistic application, we study the convergence of the
total energy of bulk silicon using a real-space-grid density-functional code
and employing both the conventional and the alternative representations of the
kinetic energy operator.Comment: 3 pages, 3 figures, 1 table. To appear in Phys. Rev. B. Contribution
for the 10th anniversary of the eprint serve
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