TY - JOUR

T1 - Antiadiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas

AU - Nazarov, V. U.

AU - Tokatly, I. V.

AU - Pittalis, S.

AU - Vignale, G.

PY - 2010/6/2

Y1 - 2010/6/2

N2 - We express the high-frequency (antiadiabatic) limit of the exchange-correlation (xc) kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the xc kinetic stress tensor, the pair-correlation function and the ground-state xc potential. Of these quantities, the first three are amenable to exact evaluation by quantum Monte Carlo methods while the last can be obtained from the inversion of the Kohn-Sham equation for the ground-state orbitals. The exact scalar kernel, in this limit, is found to be of very long range in space, at variance with the kernel that is used in the standard local density approximation. The antiadiabatic xc kernels will be useful in calculations of excitation energies by time-dependent density-functional theory in atoms, molecules, and solids, and provide a solid basis for interpolation between the low- and high-frequency limits of the xc kernels.

AB - We express the high-frequency (antiadiabatic) limit of the exchange-correlation (xc) kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the xc kinetic stress tensor, the pair-correlation function and the ground-state xc potential. Of these quantities, the first three are amenable to exact evaluation by quantum Monte Carlo methods while the last can be obtained from the inversion of the Kohn-Sham equation for the ground-state orbitals. The exact scalar kernel, in this limit, is found to be of very long range in space, at variance with the kernel that is used in the standard local density approximation. The antiadiabatic xc kernels will be useful in calculations of excitation energies by time-dependent density-functional theory in atoms, molecules, and solids, and provide a solid basis for interpolation between the low- and high-frequency limits of the xc kernels.

UR - http://www.scopus.com/inward/record.url?scp=77956337304&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.81.245101

DO - 10.1103/PhysRevB.81.245101

M3 - Article

AN - SCOPUS:77956337304

SN - 1098-0121

VL - 81

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 24

M1 - 245101

ER -