Abstract
In this paper, we discuss a range-separation density-fitting method for obtaining the electronic band structure. The formalism is based on Gaussian orbital basis functions. The Hartree term and the nuclear attractive term are divided into long- and short-range contributions by using the error and complementary error functions, respectively. The long-range Hartree term is evaluated through a density-fitting procedure based on Gaussian auxiliary functions, where the net charge neutrality of electrons and atomic nuclei in the unit cell is ensured by Lagrange multipliers. We implemented a first-principles program code based on the methodology, and demonstrate calculation results, using semi-local density functional theory (DFT) functionals, the Hartree–Fock, and hybrid DFT methods. We also discuss the efficiency and accuracy of the methodology.
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