Maschio, Lorenzo and Usvyat, Denis (2008) Fitting of local densities in periodic systems. PHYSICAL REVIEW B, 78 (7): 073102. ISSN 2469-9950, 2469-9969
Full text not available from this repository.Abstract
We present a formalism for density fitting, a widely used method in molecular context, to approximate the electron repulsion integrals between local densities in periodic systems. An efficient treatment is achieved through a separation of the fitting into a reciprocal space part, done with an extended, but momentless fitting basis set, and a direct space part with a small, local set of usual Gaussian-type orbitals. This approach can be applied to periodic Hartree-Fock, Kohn-Sham, post-Hartree-Fock correlation, etc. methods. We demonstrate the efficiency of the method in the periodic local Moller-Plesset perturbation theory of the second order, which in the conventional formulation is for crystals very expensive.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRONIC-STRUCTURE; WANNIER FUNCTIONS; APPROXIMATIONS; ENERGY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Oct 2020 06:02 |
| Last Modified: | 28 Oct 2020 06:02 |
| URI: | https://pred.uni-regensburg.de/id/eprint/30561 |
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