Density functional theory for efficient <i>ab initio</i> molecular dynamics simulations in solution

Journal of Computational Chemistry - Tập 23 Số 6 - Trang 662-666 - 2002
Jean‐Luc Fattebert1, François Gygi1
1Center for Applied Scientific Computing (CASC), Lawrence Livermore National Laboratory, P.O. Box 808, L-561, Livermore, California 94551

Tóm tắt

AbstractWe 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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Thông tin xuất bản

Journal of Computational Chemistry

Tập 23 Số 6

662-666

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