This paper presents a new theoretical technique for the study of defects in crystals. The methods is based on an ab-initio Hartree-Fock perturbed-cluster (PC) scheme1. A prerequisite for this technique is the availability of a model for the host, perfect crystal, that must be obtained with the same Hamiltonian and the same computational conditions (basis set, accuracy etc.). This information is provided by CRYSTAL, an ab-initio periodic Hartree-Fock code2.
Problems and prospects for ab initio Hartree-Fock perturbed-cluster treatment of local defects in ionic solids
ORLANDO, Roberto
1991-01-01
Abstract
This paper presents a new theoretical technique for the study of defects in crystals. The methods is based on an ab-initio Hartree-Fock perturbed-cluster (PC) scheme1. A prerequisite for this technique is the availability of a model for the host, perfect crystal, that must be obtained with the same Hamiltonian and the same computational conditions (basis set, accuracy etc.). This information is provided by CRYSTAL, an ab-initio periodic Hartree-Fock code2.
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