Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy
We analyze the density-functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend significantly on the exchange-correlation approximation employed for...
| Главные авторы: | , |
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| Другие авторы: | |
| Формат: | Статья |
| Язык: | en_US |
| Опубликовано: |
American Physical Society
2010
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| Online-ссылка: | http://hdl.handle.net/1721.1/51763 https://orcid.org/0000-0003-1281-2359 |