Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.
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Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states.Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions.Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.
P2860
Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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name
Efficient solution of Poisson' ...... h cluster boundary conditions.
@en
Efficient solution of Poisson' ...... h cluster boundary conditions.
@nl
type
label
Efficient solution of Poisson' ...... h cluster boundary conditions.
@en
Efficient solution of Poisson' ...... h cluster boundary conditions.
@nl
prefLabel
Efficient solution of Poisson' ...... h cluster boundary conditions.
@en
Efficient solution of Poisson' ...... h cluster boundary conditions.
@nl
P2860
P356
P1476
Efficient solution of Poisson' ...... h cluster boundary conditions.
@en
P2093
Hee-Seung Lee
Mark E Tuckerman
P2860
P304
P356
10.1063/1.3036423
P407
P577
2008-12-01T00:00:00Z