Open AccessОтклик на однородное электрическое поле в расчетах электронной структуры кристаллов с базисом локализованных орбиталей
Author(s) -
А.Б. Гордиенко,
Д.И. Филиппов
Publication year - 2019
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2019.06.47680.333
Subject(s) - basis (linear algebra) , atomic orbital , homogeneous , physics , electric field , tensor (intrinsic definition) , field (mathematics) , statistical physics , mathematics , quantum mechanics , electron , geometry , pure mathematics
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.