Usvyat, Denis and Maschio, Lorenzo and Pisani, Cesare and Schuetz, Martin (2010) Second Order Local Moller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 224 (3-4). pp. 441-454. ISSN 0942-9352,
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This article reviews the periodic LMP2 method and its implementation in the CRYSCOR code. The main steps of the LMP2 calculations and the techniques employed are briefly described. Illustrative single-point calculations for three TiO2 polymorphs: rutile, anatase and brookite in their experimental geometry are performed. It is shown that the method scales linearly with respect to the number of atoms per unit cell, and can be applied to relatively complex periodic systems. The LMP2 method in contrast to DFT positions ruffle slightly lower in the energy than anatase. Brookite is found to be the most stable. However, since the energy differences are relatively small, a further investigation of the influence of the domain-sizes, geometry, zero-point vibrations, etc. on the relative stability of these systems is required.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON CORRELATION METHODS; DENSITY-FUNCTIONAL THEORY; WANNIER FUNCTIONS; LINEAR-COMBINATION; CORRELATION-ENERGY; TITANIUM-DIOXIDE; EXTENDED SYSTEMS; CLUSTER; SOLIDS; APPROXIMATIONS; Local Correlation; Density Fitting; Titanium Dioxide |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Aug 2020 08:19 |
| Last Modified: | 27 Aug 2020 08:19 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25641 |
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