Time-Dependent Density Functional Response Theory for Molecules
1995; World Scientific; Linguagem: Inglês
10.1142/9789812830586_0005
ISSN2010-197X
Autores Tópico(s)Photochemistry and Electron Transfer Studies
ResumoRecent Advances in Computational ChemistryRecent Advances in Density Functional Methods, pp. 155-192 (1995) No AccessTime-Dependent Density Functional Response Theory for MoleculesMARK E. CASIDAMARK E. CASIDADépartement de chimie, Université de Montréal, C.P. 6128, Succursale centre-ville, Montréal, Québec H3C 3J7, Canadahttps://doi.org/10.1142/9789812830586_0005Cited by:1555 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: Time-dependent density-functional response theory (TD-DFRT) is presented from the point of view of quantum chemistry. The extension of density-functional theory (DFT) into the time-domain is reviewed from the point of view of Runge, Gross, and Kohn. The basic working equations of TD-DFRT are then derived in a form analogous to the time-dependent Hartree–Fock (TDHF) equations used for molecular calculations. This is the first practical formulation of TD-DFRT for molecular applications, and the equations are presented in a more general form than has been the case for either atoms or solids. In particular, the present TD-DFRT equations anticipate applications to open-shell molecules based on spin-unrestricted DFT equations with fractional occupation numbers, and are general enough to accept time-dependent exchange-correlation functionals beyond the adiabatic approximation. The use of auxiliary function techniques to eliminate the four-center integrals that arise in TD-DFRT is discussed. The simple example of H2 is used to illustrate the TD-DFRT method and its relationship to TDHF and to the usual ad hoc ΔSCF-based DFT treatment of excited states. The TD-DFRT method set forth here provides a powerful DFT technique for the calculation of such optical properties as dynamic polarizabilities and electronic excitation spectra, and can be readily extended to treat a number of other properties such as hyperpolarizabilities and intermolecular forces. FiguresReferencesRelatedDetailsCited By 1555WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasetsMax Pinheiro Jr, Shuang Zhang, Pavlo O. Dral and Mario Barbatti15 February 2023 | Scientific Data, Vol. 10, No. 1Electronic Descriptors for Supervised Spectroscopic PredictionsCarlos Manuel de Armas-Morejón, Luis A. Montero-Cabrera, Angel Rubio and Joaquim Jornet-Somoza6 March 2023 | Journal of Chemical Theory and Computation, Vol. 20Electronic circular dichroism from real-time propagation in state spaceM. Monti, M. Stener and E. 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