The Foundations of Density Functional Theory and Wave Quantum Mechanics
We analyze the notion of Density Functional Theory fromthe definition of a density of action over spacetime. We derive a theoryto obtain the energy as a function of particle density, which containsthe standard Density Functional Theory (DFT) and enlarges itby considering in one functional both the d...
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2000 |
| País: | México |
| Institución: | Universidad Nacional Autónoma de México |
| Repositorio: | Redalyc-UNAM |
| OAI Identifier: | oai:redalyc.org:47544109 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=47544109 |
| Access Level: | acceso abierto |
| Palabra clave: | Química principle of choice (PC) Density functional theory fundations of quantum mechanics |
| Sumario: | We analyze the notion of Density Functional Theory fromthe definition of a density of action over spacetime. We derive a theoryto obtain the energy as a function of particle density, which containsthe standard Density Functional Theory (DFT) and enlarges itby considering in one functional both the density of particles and theenergy density per particle. The formulation presents a mathematicalstructure 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 typej of particles is projected. This density is then factorized into gaugedependent factors, which are shown to generate known relations andstructures of quantum mechanics. Within DFT the minimization ofthe energy density functional, with respect to changes in the density,contains as a consequence two terms: the first corresponds to thestandard density functional theory for non-interacting particles, andthe second to the optimization of the kinetic and the interparticleinteraction energy, terms that go beyond the standard DFT. We showexplicitly the relation of the present approach to standard WaveQuantum Mechanics and show explicitly the reasons within spacetime-action of several basic postulates of Quantum Mechanics. |
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