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https://doi.org/10.1103/physre...
Article . 1996 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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https://dx.doi.org/10.48550/ar...
Article . 1995
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Separable dual-space Gaussian pseudopotentials

Authors: Goedecker, S.; Teter, M.; Hutter, J.;

Separable dual-space Gaussian pseudopotentials

Abstract

We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7 coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudo-potential to a wave-function can be done in an efficient way on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudo-potentials by extensive atomic and molecular test calculations.

16 pages, 4 postscript figures

Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
6K
Top 0.01%
Top 0.01%
Top 10%
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