Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals
Abstract
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.
Supporting agencies: This work was supported by the subsidy of the Ministry of Education and Science of the Russian Federation allocated to Kazan Federal University in the frame of the state assignment in the area of scientific activities for performing research project (Grant No. 3.2166.2017).
About the Author
O. A. Anikeenok
Kazan Federal University
Russian Federation
Russian Federation
Kremlevskaya 18, Kazan 420008
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Review
For citations:
Anikeenok O.A. Calculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystals. Magnetic Resonance in Solids. 2018;20(1):18105 (8 pp.).
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