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

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Hartree‐fock exchange and LCAO approximation in the band structure calculations of solids. / Evarestov, R. A.; Lovchikov, V. A.; Tupitsin, I. I.

в: Physica Status Solidi (B): Basic Research, Том 117, № 1, 01.05.1983, стр. 417-427.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{03c12f8e73b84effa667556949df9503,

title = "Hartree‐fock exchange and LCAO approximation in the band structure calculations of solids",

abstract = "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.",

author = "Evarestov, {R. A.} and Lovchikov, {V. A.} and Tupitsin, {I. I.}",

year = "1983",

month = may,

day = "1",

doi = "10.1002/pssb.2221170146",

language = "English",

volume = "117",

pages = "417--427",

journal = "Physica Status Solidi (B): Basic Research",

issn = "0370-1972",

publisher = "Wiley-Blackwell",

number = "1",

}

RIS

TY - JOUR

T1 - Hartree‐fock exchange and LCAO approximation in the band structure calculations of solids

AU - Evarestov, R. A.

AU - Lovchikov, V. A.

AU - Tupitsin, I. I.

PY - 1983/5/1

Y1 - 1983/5/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0020752125&partnerID=8YFLogxK

U2 - 10.1002/pssb.2221170146

DO - 10.1002/pssb.2221170146

M3 - Article

AN - SCOPUS:0020752125

VL - 117

SP - 417

EP - 427

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 1

ER -

ID: 49961456