Explicit Particle-number Dependence in Density Functional Theory
With rare exceptions, explicit particle number dependence (Ne-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence indensity functional bounds (including...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2013 |
| País: | México |
| Institución: | Centro de Investigación y de Estudios Avanzados del IPN |
| Repositorio: | Redalyc-CINVESTAV |
| OAI Identifier: | oai:redalyc.org:47527856006 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=47527856006 |
| Access Level: | acceso abierto |
| Palabra clave: | Química Kohn size Hohenberg Kohn theory Sham theory |
| Sumario: | With rare exceptions, explicit particle number dependence (Ne-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence indensity functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring Ne-dependent approxi- mate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional. |
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