Density- and Density-Matrix-Based Coupled Kohn-Sham Methods for Dynamic Polarizabilities and Excitation Energies of Molecules Full article
Journal |
Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690 |
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Output data | Year: 1999, Volume: 110, Number: 6, Pages: 2785-2799 Pages count : 15 DOI: 10.1063/1.477922 | ||||
Tags | FREQUENCY-DEPENDENT POLARIZABILITIES; WAALS DISPERSION COEFFICIENTS; CORRECT ASYMPTOTIC-BEHAVIOR; FUNCTIONAL RESPONSE THEORY; DIPOLE POLARIZABILITY; POLYATOMIC-MOLECULES; APPROXIMATION; SYSTEMS; HYPERPOLARIZABILITIES; PHOTOABSORPTION | ||||
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Abstract:
Basis set methods for calculating dynamic polarizabilities and excitation energies via coupled Kohn–Sham equations within time-dependent density functional theory are introduced. The methods can be employed after solving the ground state Kohn–Sham equations with a fitting function approach. Successful applications of the methods to test molecules are presented. Coupled Kohn–Sham methods based on the linear response of the Kohn–Sham density matrix are derived from the standard coupled Kohn–Sham equation based on the linear response of the electron density and the relations between the two types of coupled Kohn–Sham equations are investigated. The choice of norm functions associated with basis set representations of the coupled Kohn–Sham equations is discussed and shown to be a critical point of basis set approaches to time-dependent density functional theory.
Cite:
Görling A.
, Heinze H.H.
, Ruzankin S.P.
, Staufer M.
, Rösch N.
Density- and Density-Matrix-Based Coupled Kohn-Sham Methods for Dynamic Polarizabilities and Excitation Energies of Molecules
Journal of Chemical Physics. 1999. V.110. N6. P.2785-2799. DOI: 10.1063/1.477922 WOS Scopus РИНЦ
Density- and Density-Matrix-Based Coupled Kohn-Sham Methods for Dynamic Polarizabilities and Excitation Energies of Molecules
Journal of Chemical Physics. 1999. V.110. N6. P.2785-2799. DOI: 10.1063/1.477922 WOS Scopus РИНЦ
Dates:
Submitted: | Mar 20, 1998 |
Accepted: | Oct 22, 1998 |
Published print: | Feb 8, 1999 |
Identifiers:
Web of science | WOS:000078379800008 |
Scopus | 2-s2.0-0037889247 |
Elibrary | 13308998 |
Chemical Abstracts | 1999:53641 |
Chemical Abstracts (print) | 130:242428 |
OpenAlex | W2009487380 |