| Autor: |
Chermak, E, Reinhardt, Peter, Mussard, Bastien, Angyan, Janos |
| Rok vydání: |
2015 |
| Předmět: |
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| Zdroj: |
Chemical Physics Letters, Elsevier, 2012, 10.1016/j.cplett.2012.08.073 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cplett.2012.08.073 |
| Popis: |
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited determinants, the dispersion-only approximation, which avoids counterpoise-corrected monomer calculations, is shown to be particularly interesting in this context, which we apply to the random-phase approximation. The approach has been tested on dimers of formamide, water, methane and benzene. |
| Databáze: |
arXiv |
| Externí odkaz: |
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