Open AccessДинамические поляризуемости двухатомных молекул: сравнение методов ab initio и теории функционала плотности с методом замещенной функции Грина теории квантового дефекта
Author(s) -
A. S. Kornev,
K. I. Suvorov,
V. E. Chernov,
И.В. Копытин,
B. A. Zon
Publication year - 2019
Publication title -
žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-748X
pISSN - 0044-4642
DOI - 10.21883/os.2019.11.48507.154-19
Subject(s) - ab initio , diatomic molecule , excited state , density functional theory , ab initio quantum chemistry methods , atomic physics , physics , molecular physics , molecule , computational chemistry , chemistry , quantum mechanics
The quantum defect theory is used to test the accuracy of ab initio methods and density functional theory (DFT) in calculating the frequency-dependent polarizabilities of diatomic molecules. We confine ourselves to testing only those variants of these methods that are most accurate for calculating static polarizabilities. The test results show that one of the main errors of the ab initio and DFT methods is associated with inaccuracies in determining the energies of excited states, where frequency-dependent polarizabilities have resonance maxima.