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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