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

被引：0
|
作者：
Anikeenok, O. A. [1 ]
机构：
[1] Kazan Fed Univ, Kremlevskaya 18, Kazan 420008, Russia
来源：
MAGNETIC RESONANCE IN SOLIDS | 2018年 / 20卷 / 01期
关键词：
localized orbitals; infinite crystal lattice; Madelung energy; orbital energy;
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
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.
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页数：8
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