Pisani, Cesare and Maschio, Lorenzo and Casassa, Silvia and Halo, Migen and Schuetz, Martin and Usvyat, Denis (2008) Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications. JOURNAL OF COMPUTATIONAL CHEMISTRY, 29 (13). pp. 2113-2124. ISSN 0192-8651, 1096-987X
Full text not available from this repository. (Request a copy)Abstract
A computational technique for solving the MP2 equations for periodic systems using a local-correlation approach and implemented in the CRYSCOR code is presented. the Hartree-Fock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of the new code are discussed, and the techniques adopted are briefly recalled. With respect to the original formulation (Pisani et al., J chem Phys 2005, 122, 094113) many new features have been introduced in CRYSCOR to improve its effiency and robustness. In particular, an adaptation of the density fitting scheme to translationally periodic systems is described, based on Fourier transformation techniques. Three examples of application are provided. concerning the CO2 crystal, proton transfer in ice XI, and the adsorption of methane on MgO (001). the results obtained with the periodic LMP2 method for these systems appear more reliable than the ones obtained using density functional theory. (C) 2008 Wiley Periodicals, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; COUPLED-CLUSTER THEORY; KOSTERLITZ-THOULESS TRANSITION; GROUND-STATE PROPERTIES; AB-INITIO CALCULATIONS; EXTENDED SYSTEMS; CORRELATION-ENERGY; BASIS-SETS; WAVE-FUNCTIONS; HARTREE-FOCK; electron correlation; crystalline solids; computational chemistry |
| 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: | 22 Oct 2020 11:50 |
| Last Modified: | 22 Oct 2020 11:50 |
| URI: | https://pred.uni-regensburg.de/id/eprint/30230 |
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