Multiresolution analysis of density operators, electron density, and energy functionals
| Autor: | Szilvia Nagy, János Pipek |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Physics
Electron density Orbital-free density functional theory Physical system Interaction energy Function (mathematics) Condensed Matter Physics Kinetic energy Atomic and Molecular Physics and Optics Wavelet Computational chemistry Kernel (statistics) Statistical physics Physical and Theoretical Chemistry |
| Zdroj: | International Journal of Quantum Chemistry. 84:523-529 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.1406 |
| Popis: | Numerical calculations show that, in extended electronic systems, complex one-particle states appear with different shape characteristics at different length scales. New results in the theory of wavelets are applied in this contribution for a consistent description of densities and density operators with a continuous kernel at various length scales. It is proved here that, for real physical systems, according to physical intuition, neither arbitrarily fine nor arbitrarily rough details of the wave function and density operators can exist. It is also shown that the calculation of both kinetic energy and interaction energy expectation values can be reduced to the determination of some universal functions defined on integer-valued arguments. © 2001 John Wiley & Sons, Inc. Int J Quant Chem, 2001 |
| Databáze: | OpenAIRE |
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