Density functional theory for efficient ab initio molecular dynamics simulations in solution

Density functional theory for efficient ab initio molecular dynamics simulations in solution

We present a density functional for first-principles molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model function to model...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 23(2002), 6 vom: 30. Apr., Seite 662-6
1. Verfasser: Fattebert, Jean-Luc (VerfasserIn)
Weitere Verfasser: Gygi, François
Format: Aufsatz
Sprache:English
Veröffentlicht: 2002
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, U.S. Gov't, Non-P.H.S. Lipid Bilayers Phospholipids Water 059QF0KO0R
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