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

Fattebert JeanLuc | Zendy; Gygi François | Zendy

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

Author(s) -

Fattebert JeanLuc,

Gygi François

Publication year - 2002

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.10069

Subject(s) - molecular dynamics , solvation , dielectric , implicit solvation , density functional theory , ab initio , computational chemistry , molecule , chemical physics , constant (computer programming) , statistical physics , chemistry , materials science , physics , quantum mechanics , computer science , programming language

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 solvation into water and demonstrate its good numerical properties for total energy calculations and constant energy molecular dynamics. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 662–666, 2002

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