Gori-Giorgi, Paola and Vignale, Giovanni and Seidl, Michael (2009) Electronic Zero-Point Oscillations in the Strong-interaction Limit of Density Functional Theory. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (4). pp. 743-753. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)Abstract
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter lambda varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit lambda ->infinity, turns out to be like the opposite noninteracting Kohn-Sham limit (lambda -> 0) mathematically simpler than the physical (lambda = 1) case and can be used to build an approximate interpolation formula between lambda -> 0 and lambda ->infinity for the exchange-correlation energy. Here we extend the systematic treatment of the lambda ->infinity limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GENERALIZED GRADIENT APPROXIMATION; EXCHANGE-CORRELATION ENERGY; PERTURBATION-THEORY; ADIABATIC CONNECTION; HARTREE-FOCK; HYBRID; ATOMS; MOLECULES; SURFACE; SOLIDS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Matthias Brack |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Sep 2020 13:30 |
| Last Modified: | 18 Sep 2020 13:30 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29178 |
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