Kohn-Sham scheme for frequency dependent linear response
Abstract
We study the Kohn-Sham scheme for the calculation of the steady state linear response to a harmonic perturbation that is turned on adiabatically. Although in general the exact time dependent exchange-correlation potential cannot be expressed as the functional derivative of a universal functional due to the so-called causality paradox, we show that for a harmonic perturbation the exchange-correlation part of the first-order Kohn-Sham potential is given by . is the exchange-correlation part of the second-order quasienergy . The Frenkel variation principle implies a stationary principle for the second-order quasienergy. We also find an analogous stationary principle and KS scheme in the time dependent extension of one-matrix functional theory, in which the basic variable is the one-matrix (one-body reduced density matrix).
Keywords
Cite
@article{arxiv.0812.1877,
title = {Kohn-Sham scheme for frequency dependent linear response},
author = {Ryan Requist and Oleg Pankratov},
journal= {arXiv preprint arXiv:0812.1877},
year = {2009}
}
Comments
11 pages; minor corrections; details added