On the performance of natural orbital functional approximations in the Hubbard model
Strongly correlated materials are now under intense development, and natural orbital functional (NOF) methods seem to be able to capture the physics of these systems. We present a benchmark based on the Hubbard model for a class of commonly used NOF approximations (also known as reduced density matr...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2017 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/16956 |
| Acceso en línea: | http://hdl.handle.net/10256/16956 |
| Access Level: | acceso abierto |
| Palabra clave: | Orbitals moleculars Molecular orbitals |
| Sumario: | Strongly correlated materials are now under intense development, and natural orbital functional (NOF) methods seem to be able to capture the physics of these systems. We present a benchmark based on the Hubbard model for a class of commonly used NOF approximations (also known as reduced density matrix functional approximations). Our findings highlight the importance of imposing ensemble N-representability conditions in order to obtain consistent results in systems with either weak or strong electronic correlation, such as the Hubbard system with a varying two-particle interaction parameter. Based on the accuracy of the results obtained using PNOF7, which retrieves a large amount of the total strong nondynamic correlation, the Hubbard model points out that N-representability gives solid foundations for NOF development |
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