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Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations

✍ Scribed by Volker Termath; Joachim Sauer

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 576 KB
Volume: 255
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00351-x

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✦ Synopsis

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 for grid based density functional theory calculations are obtained with a combination of three techniques: multigrids, adapted grids, and prescreened grids. The validity of these techniques is demonstrated by a short ab initio molecular dynamics simulation of H50 +.

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