Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach
| dc.creator | Ragot, Sebastien | |
| dc.creator | Cortona, Pietro | |
| dc.date | 2002-07-18 | |
| dc.date | 2006-06-15 | |
| dc.date.accessioned | 2026-07-07T06:34:43Z | |
| dc.date.available | 2026-07-07T06:34:43Z | |
| dc.description | The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy. This is achieved by deducing from a many electrons wave function, including the correlation effects via a Jastrow factor, an approximate expression of the one-electron reduced density matrix. Applying the latter to the homogeneous electron gas, an analytic expression of the correlation kinetic energy is derived. The total correlation energy of such a system is then deduced from its kinetic contribution inverting a standard procedure. At variance of the original Colle-Salvetti theory, the parameters entering in both the kinetic correlation and the total correlation energies are determined analytically, leading to a satisfactory agreement with the results of Perdew and Wang [Phys. Rev. B 45, 13244 (1992)]. The resulting (parameter-free) expressions give rise to a modified-local-density approximation that can be used in self-consistent density-functional calculations. We have performed such calculations for a large set of atoms and ions and we have found results for the correlation energies and for the ionization potentials which improve those of the standard local-density approximation. | |
| dc.description | 26 pages | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0207469 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0207469 | |
| dc.identifier | S. Ragot, P. Cortona. J. Chem. Phys. 121 7671-7680 (2004) | |
| dc.identifier | doi:10.1063/1.1792153 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/99609 | |
| dc.subject | Materials Science | |
| dc.subject | Atomic Physics | |
| dc.subject | Chemical Physics | |
| dc.title | Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach | |
| dc.type | text |