English

Kohn-Sham scheme for frequency dependent linear response

Other Condensed Matter 2009-11-13 v2 Strongly Correlated Electrons

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 vs(1)(r)cos(ωt)v_s^{(1)}(r) \cos(\omega t) is given by vxc(1)(r)=δKxc(2)/δn(1)(r)v_{xc}^{(1)}(r) = \delta K_{xc}^{(2)}/\delta n^{(1)}(r). Kxc(2)K_{xc}^{(2)} is the exchange-correlation part of the second-order quasienergy Kv(2)K_v^{(2)}. 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

R2 v1 2026-06-21T11:50:13.889Z