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Simulating quantum dynamics in classical environments

✍ Scribed by Alessandro Sergi; Donal Mac Kernan; Giovanni Ciccotti; Raymond Kapral


Publisher
Springer
Year
2003
Tongue
English
Weight
378 KB
Volume
110
Category
Article
ISSN
1432-2234

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Finite element interpolation for combine
✍ Berweger, Christian D.; van Gunsteren, Wilfred F.; MοΏ½ller-Plathe, Florian πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 187 KB πŸ‘ 1 views

A method is presented to interpolate the potential energy function for a part of a system consisting of a few degrees of freedom, such as a molecule Ε½ . in solution. The method is based on a modified finite element FE interpolation scheme. The aim is to save computer time when expensive methods such