A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density
We propose a simple method of calculating the electron correlation energy density e c (r) and the correlation potential V c (r) from second-order Møller–Plesset amplitudes and its generalization for the case of a configuration interaction wavefunction, based on Nesbet's theorem. The correlation...
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2017 |
| País: | España |
| Recursos: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositório: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/15507 |
| Acesso em linha: | http://hdl.handle.net/10256/15507 |
| Access Level: | Acesso embargado |
| Palavra-chave: | Funcional de densitat, Teoria del Density functionals Àtoms Atoms Energia Force and energy Electrons -- Distribució Electron distribution |
| Resumo: | We propose a simple method of calculating the electron correlation energy density e c (r) and the correlation potential V c (r) from second-order Møller–Plesset amplitudes and its generalization for the case of a configuration interaction wavefunction, based on Nesbet's theorem. The correlation energy density obtained by this method for free and spherically confined Be and He atoms was employed to fit a local analytical density functional based on Wigner's functional. The functional is capable of producing a strong increase in the correlation energy with decreasing confined radius for the Be atom |
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