TY - JOUR
T1 - Kohn-Sham scheme for frequency-dependent linear response
AU - Requist, Ryan
AU - Pankratov, Oleg
PY - 2009/3/3
Y1 - 2009/3/3
N2 - We study the Kohn-Sham scheme for the calculation of the steady-state linear response λ nω (1) (r) cosωt to a harmonic perturbation λ v (1) (r) cosωt that is turned on adiabatically. Although in general the exact exchange-correlation potential vxc (r,t) 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 λ vs (1) (r) cosωt is given by v xc (1) (r) =δ K xc (2) /δ nω (1) (r). K xc (2) is the exchange-correlation part of the second-order quasienergy Kv (2). The Frenkel variation principle implies a stationary principle for Kv (2) [nω (1)]. We also find an analogous stationary principle and Kohn-Sham 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).
AB - We study the Kohn-Sham scheme for the calculation of the steady-state linear response λ nω (1) (r) cosωt to a harmonic perturbation λ v (1) (r) cosωt that is turned on adiabatically. Although in general the exact exchange-correlation potential vxc (r,t) 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 λ vs (1) (r) cosωt is given by v xc (1) (r) =δ K xc (2) /δ nω (1) (r). K xc (2) is the exchange-correlation part of the second-order quasienergy Kv (2). The Frenkel variation principle implies a stationary principle for Kv (2) [nω (1)]. We also find an analogous stationary principle and Kohn-Sham 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).
UR - http://www.scopus.com/inward/record.url?scp=63049107670&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.79.032502
DO - 10.1103/PhysRevA.79.032502
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AN - SCOPUS:63049107670
SN - 1050-2947
VL - 79
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 3
M1 - 032502
ER -