Density functional theory for efficient
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Jean-Luc Fattebert; François Gygi
📂
Article
📅
2002
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John Wiley and Sons
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English
⚖ 144 KB
## 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 func