Density functional theory for efficient
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Jean-Luc Fattebert; FranΓ§ois Gygi
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Article
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2002
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John Wiley and Sons
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English
β 144 KB
## Abstract We present a density functional for firstβprinciples 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