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Multiscale Modeling of Liquids with Molecular Specificity

โœ Scribed by De Fabritiis, G.; Delgado-Buscalioni, R.; Coveney, P. V.


Book ID
125548171
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
973 KB
Volume
97
Category
Article
ISSN
0031-9007

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In this paper a multiscale approach for the description of ionic liquids and first results according to this scheme are presented. The basic idea is to combine post-Hartree-Fock calculations (pHF), density functional theory (DFT) and classical all-atomistic molecular dynamics simulations to go from