Quantum-mechanical cluster-lattice interaction in crystal simulation: Many-body effects

Document Type

Article

Publication Date

1-1-1988

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. © 1988 The American Physical Society.

Publication Title

Physical Review B

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