Pisani, C and Busso, M and Capecchi, G and Casassa, S and Dovesi, R and Maschio, L and Zicovich-Wilson, C and Schutz, M (2005) Local-MP2 electron correlation method for nonconducting crystals. JOURNAL OF CHEMICAL PHYSICS, 122 (9): 094113. ISSN 0021-9606,
Full text not available from this repository.Abstract
Rigorous methods for the post-HF (HF-Hartree-Fock) determination of correlation corrections for crystalline solids are currently being developed following different strategies. The CRYSTAL program developed in Torino and Daresbury provides accurate HF solutions for periodic systems in a basis set of Gaussian type functions; for insulators, the occupied HF manifold can be represented as an antisymmetrized product of well localized Wannier functions. This makes possible the extension to nonconducting crystals of local correlation linear scaling On techniques as successfully and efficiently implemented in Stuttgart'sm MOLPRO program. These methods exploit the fact that dynamic electron correlation effects between remote parts of a molecule (manifesting as dispersive interactions in intermolecular perturbation theory) decay as an inverse sixth power of the distance R between these fragments, that is, much more quickly than the Coulomb interactions that are treated already at the HF level. Translational symmetry then permits the crystalline problem to be reduced to one concerning a cluster around the reference zero cell. A periodic local correlation program (CRYSCOR) has been prepared along these lines, limited for the moment to the solution of second-order Moller-Plesset equations. Exploitation of point group symmetry is shown to be more important and useful than in the molecular case. The computational strategy adopted and preliminary results concerning five semiconductors with tetrahedral structure (C, Si, SiC, BN, and BeS) are presented and discussed. (C) American Institute of Physics.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; COUPLED-CLUSTER THEORY; LOCALIZED WANNIER FUNCTIONS; GROUP-IV SEMICONDUCTORS; GROUND-STATE PROPERTIES; COMPOSITE ENERGY-BANDS; AB-INITIO CALCULATIONS; ATOMIC ORBITAL BASIS; WAVE-FUNCTION; CONFORMATIONAL ENERGIES; |
| 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: | 20 May 2021 14:31 |
| Last Modified: | 20 May 2021 14:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/36426 |
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