期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 23, 期 6, 页码 662-666出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.10069
关键词
ab initio molecular dynamics; density functional theory; continuum solvation model; real-space grids
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.
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