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An efficient algorithm for classical density functional theory in three dimensions: Ionic solutions

โœ Scribed by Knepley, Matthew G.; Karpeev, Dmitry A.; Davidovits, Seth; Eisenberg, Robert S.; Gillespie, Dirk


Book ID
120633085
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
519 KB
Volume
132
Category
Article
ISSN
0021-9606

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Density functional theory for efficient
โœ Jean-Luc Fattebert; Franรงois Gygi ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 144 KB

## Abstract We present a density functional for firstโ€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