One- and two-center physical space partitioning of the energy in the density functional theory
A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensiona...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2007 |
| 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:10256/3287 |
| Acceso en línea: | http://hdl.handle.net/10256/3287 |
| Access Level: | acceso abierto |
| Palabra clave: | Àtoms Funcional de densitat, Teoria del Molècules Orbitals moleculars Atoms Density functionals Molecules Molecular orbitals |
| Sumario: | A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals |
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