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A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N(3) with an overall ac...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3250148/ https://ncbi.nlm.nih.gov/pubmed/22114187 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1115123108 |
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