Quantum-mechanical cluster-lattice interaction in crystal simulation: Many-body effects
- 15 July 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 38 (2), 1064-1066
- https://doi.org/10.1103/physrevb.38.1064
Abstract
The problem of describing quantum mechanically a region of interest in an otherwise extended lattice is discussed for nonmetallic solids. Hartree-Fock effects were considered in the preceding work, and in the present paper we consider the application of a many-body perturbation-theory correlation correction. The application of this formalism to NaF crystals containing Cu is considered as an illustration of the method. These results tend to validate the total procedure including the utility of correlation corrections for such problems.Keywords
This publication has 12 references indexed in Scilit:
- Quantum-mechanical cluster-lattice interaction in crystal simulation: Hartree-Fock methodPhysical Review B, 1988
- The quartic force field of H2O determined by many-body methods that include quadruple excitation effectsThe Journal of Chemical Physics, 1979
- Size consistency in the dilute helium gas electronic structureChemical Physics Letters, 1977
- Interionic potentials for alkali halidesJournal of Physics C: Solid State Physics, 1977
- Absorption of Soft X Rays by Insulators with a Forbidden Exciton TransitionPhysical Review Letters, 1973
- Electronic Polarons in NonmetalsPhysical Review B, 1972
- Energy Bands and the Optical Properties of LiClPhysical Review B, 1970
- Effect of Electronic Correlation on the Energy Bands of Insulating Crystals. Application to ArgonPhysical Review B, 1970
- Hartree-Fock energy bands in LiClJournal of Physics C: Solid State Physics, 1970
- Influence of Electronic Polarization on the Optical Properties of InsulatorsPhysical Review B, 1966