Density functionals for static, dynamical, and strong correlation
In this work, our exact-exchange-based static + dynamical correlation density functional [A. D. Becke, J. Chem. Phys. 122, 064101 (2005)] is generalized to include "strong" correlation, i.e., accurate computations on dissociating chemical systems without breaking space or spin symmetries a...
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| Published in | The Journal of chemical physics Vol. 138; no. 7; p. 074109 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
United States
21.02.2013
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| Online Access | Get more information |
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| Summary: | In this work, our exact-exchange-based static + dynamical correlation density functional [A. D. Becke, J. Chem. Phys. 122, 064101 (2005)] is generalized to include "strong" correlation, i.e., accurate computations on dissociating chemical systems without breaking space or spin symmetries and without using multi-determinantal reference states. Also, we introduce a strong-correlation benchmark set composed of space- and spin-symmetrized open-shell atoms on which the generalized functional is tested. Initial results are very promising. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4790598 |