Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS
| Autor: | Lorenzo Maschio, Cesare Pisani, G. Capecchi, Silvia Casassa |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
SiC
Physics electron correlation in periodic systems BeS Electronic correlation Locality Biophysics Ionic bonding Condensed Matter Physics Crystal Character (mathematics) Quantum mechanics Physics::Atomic and Molecular Clusters Statistical physics Physical and Theoretical Chemistry Computational problem Molecular Biology |
| Zdroj: | Molecular Physics. 103:2527-2536 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268970500179784 |
| Popis: | Some aspects of the computational problems that are encountered with a local-correlation MP2 treatment of periodic systems are presented, taking as an example SiC and BeS. The local functions which span the occupied and the virtual Hartree–Fock manifolds are described, focusing the attention on their locality features. The relative importance of different kinds of local excitations and their dependence on the prevailingly covalent or ionic character of the crystal is discussed. The usefulness of a multipolar approximation for the evaluation of the majority of 2-el integrals is demonstrated. |
| Databáze: | OpenAIRE |
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