Hartree-fock exchange and LCAO approximation in the band structure calculations of solids

Autor:	Robert A. Evarestov, V. A. Lovchikov, I. I. Tupitsin
Rok vydání:	1983
Předmět:	Brillouin zone Physics Density matrix Weight function Computational chemistry Lattice (order) Density of states Hartree–Fock method Statistical physics Condensed Matter Physics Electronic band structure Electronic Optical and Magnetic Materials Numerical integration
Zdroj:	physica status solidi (b). 117:417-427
ISSN:	1521-3951 0370-1972
DOI:	10.1002/pssb.2221170146
Popis:	It is shown that the use of the simple cubature formula for the approximate calculation of the density matrix Qrr in the non-local Hartree-Fock exchange for crystals leads to a non-physical divergence of the lattice sums. To overcome this difficulty it is proposed to introduce a weight function in the cubature formula for the numerical integration over the Brillouin zone in calculating non-local exchange. It is discussed the simple way to choose the nodes of the numerical integration which is based on the large unit cell transformation in the direct and reciprocal lattices. This choice allows to extend the special point technique of the Brillouin zone integration to the non-local exchange calculation. [Russsian Text Ignored.]
Databáze:	OpenAIRE
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