Usvyat, Denis and Maschio, Lorenzo and Manby, Frederick R. and Casassa, Silvia and Schuetz, Martin and Pisani, Cesare (2007) Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal. PHYSICAL REVIEW B, 76 (7): 075102. ISSN 1098-0121,
Full text not available from this repository. (Request a copy)Abstract
A density fitting scheme for calculating electron repulsion integrals used in local second order Moller-Plesset perturbation theory for periodic systems (DFP) is presented. Reciprocal space techniques are systematically adopted, for which the use of Poisson fitting functions turned out to be instrumental. The role of the various parameters (truncation thresholds, density of the k net, Coulomb versus overlap metric, etc.) on computational times and accuracy is explored, using as test cases primitive-cell- and conventional-cell-diamond, proton-ordered ice, crystalline carbon dioxide, and a three-layer slab of magnesium oxide. Timings and results obtained when the electron repulsion integrals are calculated without invoking the DFP approximation, are taken as the reference. It is shown that our DFP scheme is both accurate and very efficient once properly calibrated. The lattice constant and cohesion energy of the CO2 crystal are computed to illustrate the capabilities of providing a physically correct description also for weakly bound crystals, in strong contrast to present density functional approaches.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON CORRELATION METHODS; COUPLED-CLUSTER THEORY; AUXILIARY BASIS-SETS; HIGH-PRESSURE PHASE; SOLID CO2; PERTURBATION-THEORY; APPROXIMATE INTEGRALS; MOLECULAR-CRYSTALS; MP2 CALCULATIONS; HARTREE-FOCK; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 04 Dec 2020 10:36 |
| Last Modified: | 04 Dec 2020 10:36 |
| URI: | https://pred.uni-regensburg.de/id/eprint/32476 |
Actions (login required)
 |
View Item |
