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.

Keywords

• localized orbitals
• infinite crystal lattice
• Madelung energy
• orbital energy