Отклик на однородное электрическое поле в расчетах электронной структуры кристаллов с базисом локализованных орбиталей

The calculation of the response to an external, homogeneous electric field is considered within the framework of electronic structure calculations using the basis of localized pseudoatomic orbitals. The basic equations have been derived with accounting for the incompleteness and nonorthogonality of the basis, as well as the computational formulas for the dielectric tensor and dynamic charges. The results of the implementation are discussed by the example of calculations performed for compounds of various type.