Exact density functional obtained via the Levy constrained search
A stochastic minimization method for a real-space wave function, Ψ(r1, r2⋯rn), constrained to a chosen density, ρ(r), is developed. It enables the explicit calculation of the Levy constrained search, F[ρ] = minΨ→ρ<Ψ|T + Vee|Ψ>, which gives the exact functional of density functional theory. Thi...
| Autores: | , |
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| Tipo de documento: | artigo |
| Data de publicação: | 2018 |
| País: | España |
| Recursos: | Universidad Autónoma de Madrid |
| Repositório: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglês |
| OAI Identifier: | oai:repositorio.uam.es:10486/717815 |
| Acesso em linha: | http://hdl.handle.net/10486/717815 https://dx.doi.org/10.1021/acs.jpclett.8b02332 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Stochastic systems density functionals dinger equation exact functional external potential Química |
| Resumo: | A stochastic minimization method for a real-space wave function, Ψ(r1, r2⋯rn), constrained to a chosen density, ρ(r), is developed. It enables the explicit calculation of the Levy constrained search, F[ρ] = minΨ→ρ<Ψ|T + Vee|Ψ>, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[ρ] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, δF/δρ(r) and δ2F/[δρ(r)δρ(r′)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schrödinger equation |
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