Efficient computation of two-electron reduced density matrices via selected configuration interaction
We create an approach to efficiently calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions. This is demonstrated using the specific example of Monte Carlo configuration interaction (MCCI). The computation of the 2-RDMs is accelerated by using...
| Autors principals: | , , , , |
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| Format: | Journal article |
| Idioma: | English |
| Publicat: |
American Chemical Society
2022
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