Density functional theory for efficient ab initio molecular dynamics simulations in solution
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...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 6 vom: 30. Apr., Seite 662-6 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. Lipid Bilayers Phospholipids Water 059QF0KO0R |
| Zusammenfassung: | 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 |
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| Beschreibung: | Date Completed 26.04.2002 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 0192-8651 |