Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory
London dispersion forces are of primordial importance in chemical and biological systems. The Kohn–Sham formalism of density functional theory combined with many popular approximated exchange-correlation functionals either provides sporadic results or fails completely to account for these...
| Main Authors: | , |
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| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
2008-04-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/4468 |