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Simple and Accurate Exchange Energy for Density Functional Theory
A non-empirical exchange functional based on an interpolation between two limits of electron density, slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman from 1984 which considered the response of a free-electron gas to an external per...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7436057/ https://www.ncbi.nlm.nih.gov/pubmed/32751903 http://dx.doi.org/10.3390/molecules25153485 |