Dynamic Polarizabilities of Diatomic Molecules: A Comparison of the ab initio and Density Functional Theory Methods with the Reduced-Added Green Function Method of the Quantum Defect Theory

The quantum defect theory is used to test the accuracy of the ab initio and density functional theory (DFT) methods in calculations of the dynamic polarizabilities of diatomic molecules. Our testing is restricted only to those variants of these methods which are most accurate in calculations of stat...

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Bibliographic Details
Published in:Optics and spectroscopy 2019-11, Vol.127 (5), p.798-807
Main Authors: Kornev, A. S., Suvorov, K. I., Chernov, V. E., Kopytin, I. V., Zon, B. A.
Format: Article
Language:English
Subjects:
Density functional theory
Diatomic molecules
Green's functions
Lasers
Mathematical analysis
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Spectroscopy and Physics of Atoms and Molecules
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Summary:The quantum defect theory is used to test the accuracy of the ab initio and density functional theory (DFT) methods in calculations of the dynamic polarizabilities of diatomic molecules. Our testing is restricted only to those variants of these methods which are most accurate in calculations of static polarizabilities. The testing results show that one of the main errors of the ab initio and DFT methods is related to inaccuracies in determining the energies of excited states, where dynamic polarizabilities have resonant maxima.
ISSN:0030-400X
1562-6911
DOI:10.1134/S0030400X1911016X