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Quadrature schemes for integrals of density functional theory

โœ Scribed by Murray, Christopher W.; Handy, Nicholas C.; Laming, Gregory J.

Book ID
115487633
Publisher
Taylor and Francis Group
Year
1993
Tongue
English
Weight
1010 KB
Volume
78
Category
Article
ISSN
0026-8976

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Optimized molecular integration schemes
Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations
โœ Volker Termath; Joachim Sauer ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 576 KB

Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H50~ and a hydrogen bound molecular complex of water. Significant savings over standard procedures f