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Embedding-theory-based simulations using experimental electron densities for the environment
The basic idea of frozen-density embedding theory (FDET) is the constrained minimization of the Hohenberg–Kohn density functional E (HK)[ρ] performed using the auxiliary functional [Image: see text], where Ψ(A) is the embedded N (A)-electron wavefunction and ρ(B)(r) is a non-negative function in rea...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7459768/ https://www.ncbi.nlm.nih.gov/pubmed/32869754 http://dx.doi.org/10.1107/S2053273320008062 |