DYNAMIC POLARIZABILITIES AND EXCITATION-SPECTRA FROM A MOLECULAR IMPLEMENTATION OF TIME-DEPENDENT DENSITY-FUNCTIONAL RESPONSE THEORY - N-2 AS A CASE-STUDY
C. Jamorski et al., DYNAMIC POLARIZABILITIES AND EXCITATION-SPECTRA FROM A MOLECULAR IMPLEMENTATION OF TIME-DEPENDENT DENSITY-FUNCTIONAL RESPONSE THEORY - N-2 AS A CASE-STUDY, The Journal of chemical physics, 104(13), 1996, pp. 5134-5147
We report the implementation of time-dependent density-functional resp
onse theory (TD-DFRT) for molecules using the time-dependent local den
sity approximation (TDLDA). This adds exchange and correlation respons
e terms to our previous work which used the density-functional theory
(DFT) random phase approximation (RPA) [M. E. Casida, C. Jamorski, F.
Bohr, J. Guan, and D. R. Salahub, in Theoretical and Computational Mod
eling of NLO and Electronic Materials, edited by S. P. Kama and A. T.
Yeates (ACS, Washington, D.C., in press)], and provides the first prac
tical, molecular DFT code capable of treating frequency-dependent resp
onse properties and electronic excitation spectra based on a formally
rigorous approach. The essentials of the method are described, and res
ults for the dynamic mean dipole polarizability and the first eight ex
citation energies of N-2 are found to be in good agreement with experi
ment and with results from other ab initio methods. (C) 1996 American
Institute of Physics.