Time-dependent auxiliary density perturbation theory.
The recently developed auxiliary density perturbation theory is extended to time-dependent perturbations. As its static counterpart, it is based on auxiliary density functional theory in which the Coulomb and exchange-correlation potentials are expressed through one auxiliary function density. As in the case of static perturbations a noniterative alternative to the corresponding coupled perturbed Kohn-Sham method is formulated. The new methodology is validated by local and gradient corrected dynamical polarizability calculations. Comparison with experiment indicates that for low frequencies reliable dynamical polarizabilities are obtained. Our discussion also shows that the computational performance of time-dependent auxiliary density perturbation theory is similar to the previously described static approach. In order to demonstrate the potential of this new methodology, dynamic polarizabilities of C(60), C(180), and C(240) are calculated.
Carmona-Espíndola
Javier
J
Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México Distrito Federal 07000, Mexico. jcarmona@cinvestav.mx
Flores-Moreno
Roberto
R
Köster
Andreas M
AM