| Journal: | Revista de la Sociedad Química de México |
| Database: | PERIÓDICA |
| System number: | 000163442 |
| ISSN: | 0583-7693 |
| Authors: | Keller, Jaime1 |
| Institutions: | 1Universidad Nacional Autónoma de México, Facultad de Estudios Superiores Cuautitlán, Cuautitlán, Estado de México. México |
| Year: | 2000 |
| Season: | Ene-Mar |
| Volumen: | 44 |
| Number: | 1 |
| Pages: | 22-28 |
| Country: | México |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Descriptivo |
| Spanish abstract | Analizaremos los fundamentos de la teoría de los funcionales de la densidad (DFT) a partir del concepto de una distribución de acción en el espacio-tiempo. Al hacerlo se aclaran sus principios y su relación con la Mecánica Cuántica formulada a partir de ecuaciones y funciones de onda. Se encuentra que en principio el concepto de DFT es más fundamental y como consecuencia que varias relaciones fundamentales de la mecánica cuántica están basadas en las propiedades de esta descripción. Proponemos y discutimos el principio de libertad para escoger descripciones aceptables equivalentes (principle of choice of acceptable equivalent description, in short, principle of choice, PC) |
| English abstract | We analyze the notion of Density Functional Theory from the definition of a density of action over spacetime. We derive a theory to obtain the energy as a function of particle density, which contains the standard Density Functional Theory (DFT) and enlarges it by considering in one functional both the density of particles and the energy density per particle. The formulation presents a mathematical structure where the particle density is a factor of the energy per particle. The starting point is the definition of a global action density K(x) from which, by successive projections, the density Kj for a given type j of particles is projected. This density is then factorized into gauge dependent factors, which are shown to generate known relations and structures of quantum mechanics. Within DFT the minimization of the energy density functional, with respect to changes in the density, contains as a consequence two terms: the first corresponds to the standard density functional theory for non-interacting particles, and the second to the optimization of the kinetic and the interparticle interaction energy, terms that go beyond the standard DFT. We show explicitly the relation of the present approach to standard Wave Quantum Mechanics and show explicitly the reasons within space-time-action of several basic postulates of Quantum Mechanics |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Densidad, Espacio-tiempo, Mecánica cuántica |
| Keyword: | Chemistry, Physical and theoretical chemistry, Density, Spacetime, Quantum mechanics |
| Full text: | Texto completo (Ver HTML) |
