Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals

Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals

The expressions for calculating the matrix elements of the Coulomb interaction between an electron and a low-symmetry infinite crystal lattice have been obtained. One-center matrix elements are considered. The Gaussian type of orbitals (GTO) is used in calculations. All expressions are absolutely an...

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Main Author: O.A. Anikeenok
Format: Article
Language:English
Published: Kazan Federal University 2018-06-01
Series:Magnetic Resonance in Solids
Subjects:
localized orbitals
infinite crystal lattice
Madelung energy
orbital energy
Online Access:http://mrsej.kpfu.ru/contents/2018/MRSej_18105.pdf
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spelling doaj-4b36bee9aa2c4d06b731455f2b7ae7592020-11-24T21:00:20ZengKazan Federal UniversityMagnetic Resonance in Solids2072-59812018-06-0120118105Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystalsO.A. Anikeenok0Kazan Federal University, Kremlevskaya 18, Kazan 420008, RussiaThe expressions for calculating the matrix elements of the Coulomb interaction between an electron and a low-symmetry infinite crystal lattice have been obtained. One-center matrix elements are considered. The Gaussian type of orbitals (GTO) is used in calculations. All expressions are absolutely and rapidly converging series in the space of reciprocal lattice vectors.http://mrsej.kpfu.ru/contents/2018/MRSej_18105.pdflocalized orbitalsinfinite crystal latticeMadelung energyorbital energy
collection DOAJ
language English
format Article
sources DOAJ
author O.A. Anikeenok
spellingShingle O.A. Anikeenok
Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
Magnetic Resonance in Solids
localized orbitals
infinite crystal lattice
Madelung energy
orbital energy
author_facet O.A. Anikeenok
author_sort O.A. Anikeenok
title Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
title_short Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
title_full Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
title_fullStr Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
title_full_unstemmed Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
title_sort calculation of the matrix elements of the long-range coulomb interaction in low-symmetry crystals
publisher Kazan Federal University
series Magnetic Resonance in Solids
issn 2072-5981
publishDate 2018-06-01
description The expressions for calculating the matrix elements of the Coulomb interaction between an electron and a low-symmetry infinite crystal lattice have been obtained. One-center matrix elements are considered. The Gaussian type of orbitals (GTO) is used in calculations. All expressions are absolutely and rapidly converging series in the space of reciprocal lattice vectors.
topic localized orbitals
infinite crystal lattice
Madelung energy
orbital energy
url http://mrsej.kpfu.ru/contents/2018/MRSej_18105.pdf
work_keys_str_mv AT oaanikeenok calculationofthematrixelementsofthelongrangecoulombinteractioninlowsymmetrycrystals
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