Density functional theory for efficient ab initio molecular dynamics simulations in solution
- 18 March 2002
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 23 (6) , 662-666
- https://doi.org/10.1002/jcc.10069
Abstract
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, 2002Keywords
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