Görling A, Heinze H, Ruzankin SP, Staufer M, Rösch N (1999)
Publication Type: Journal article, Original article
Publication year: 1999
Original Authors: Görling A., Heinze H.H., Ruzankin S.Ph., Staufer M., Rösch N.
Publisher: American Institute of Physics (AIP)
Book Volume: 110
Pages Range: 2785-2799
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0037889247&origin=inward
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. © 1999 American Institute of Physics.
APA:
Görling, A., Heinze, H., Ruzankin, S.P., Staufer, M., & Rösch, N. (1999). Density- and density-matrix-based coupled Kohn-Sham methods for dynamic polarizabilities and excitation energies of molecules. Journal of Chemical Physics, 110, 2785-2799.
MLA:
Görling, Andreas, et al. "Density- and density-matrix-based coupled Kohn-Sham methods for dynamic polarizabilities and excitation energies of molecules." Journal of Chemical Physics 110 (1999): 2785-2799.
BibTeX: Download