Benítez Moreno, Luis A. (2015) Potencial exacto de Kohn-Sham para sistemas finitos fuertemente correlacionados. / Exact Kohn-Sham potential for strongly correlated finite systems. Maestría en Ciencias Físicas, Universidad Nacional de Cuyo, Instituto Balseiro.
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Resumen en español
Se estudian las características esenciales del potencial exacto de Kohn-Sham (KS) en sistemas finitos fuertemente correlacionados. Se presenta el potencial de Kohn-Sahm (KS) en el límite de disociación para moléculas homodiatómicas descriptas mediante un modelo simplificado unidimensional de electrones interactuantes en presencia de un potencial externo, que sin embargo captura las propiedades físicas esenciales del sistema original. Se presenta el potencial exacto de KS para un sistema con número fraccionario de partículas y se estudia su comportamiento en el límite de disociación. En este esquema también se presenta el potencial exacto de intercambio y correlación y se discuten sus propiedades, particularmente el salto discontinuo al pasar por un número de partículas igual a la unidad. Además, se presenta un esquema de cálculo que permite separar todas las contribuciones del potencial de KS. Finalmente se analiza el potencial exacto de KS para moléculas heterodiatómicas descriptas mediante el mismo modelo unidimensional en el cual se permiten ocupaciones fraccionarias 0 ≤N ≤ 2 y se discute sus propiedades en el límite de disociación. Se discute cómo obtener generalizar los correspondientes resultados en el caso tridimensional, en el límite de disociación.
Resumen en inglés
We study exact features of the Kohn-Sham (KS) potential of strongly correlated finite systems. We present the exact KS potential in the dissociation limit of homodiatomic molecules. The molecules are described with a one dimensional model of two equal one-electron atoms. This model still contains all the essential physical ingredients of the original problem. We present the exact KS potential for a system with a non-integer particle number and we study the main features of it in the dissociation limit. We also show the exact exchange-correlation potential and we discuss the features of this potential as the particle number crosses one. We present a scheme for the spliting of contributions to the KS potential. Finally, we analize the exact KS potential of heterodiatomic molecules which are describe with the same one dimensional model as before, with a non-integer particle number 0 ≤ N ≤ 2 . We show how to generalize these results to the realistic threedimensional case, in the dissociating limit.
| Tipo de objeto: | Tesis (Maestría en Ciencias Físicas) |
|---|---|
| Información Adicional: | Área temática: Teoría de la densidad funcional. |
| Palabras Clave: | Density functional method; Método de densidad funcional; Molecules; Moleculas; Dissociation; Disociación; Electrons; Electrones; [Density functional theory; Teoría funcional de la densidad; Kohn-Sham Systems; Potencial Kohn-Sham; Finite Systems; Sistemas finitos; Dissociation limit; Límite de disociación; Fractional occupations; Ocupaciones fraccionarias] |
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| Materias: | Física Física > Física del estado sólido |
| Divisiones: | Gcia. de área de Investigación y aplicaciones no nucleares > Gcia. de Física > Materia condensada > Teoría de sólidos |
| Código ID: | 519 |
| Depositado Por: | USUARIO INVÁLIDO |
| Depositado En: | 15 Mar 2016 11:44 |
| Última Modificación: | 15 Mar 2016 11:44 |
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