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General Correlated Geminal Ansatz for Electronic Structure Calculations: Exploiting Pfaffians in Place of Determinants
[Image: see text] We propose here a single Pfaffian correlated variational ansatz that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed determined by the most general two electro...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8011928/ https://www.ncbi.nlm.nih.gov/pubmed/32804497 http://dx.doi.org/10.1021/acs.jctc.0c00165 |