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Density-functional expansion methods: Evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations
We extend the Kohn–Sham potential energy expansion (VE) to include variations of the kinetic energy density and use the VE formulation with a 6-31G* basis to perform a “Jacob’s ladder” comparison of small molecule properties using density functionals classified as being either LDA, GGA, or meta-GGA....
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3026014/ https://ncbi.nlm.nih.gov/pubmed/21197976 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3515479 |
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