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

被引:164
作者
Fattebert, JL [1 ]
Gygi, F [1 ]
机构
[1] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA
关键词
ab initio molecular dynamics; density functional theory; continuum solvation model; real-space grids;
D O I
10.1002/jcc.10069
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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. (C) 2002 Wiley Periodicals, Inc.
引用
收藏
页码:662 / 666
页数:5
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