Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior

Yong-Hoon Kim and Andreas Görling
Phys. Rev. B 66, 035114 – Published 23 July 2002
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Abstract

We present an exact expression for the frequency-dependent Kohn-Sham exact-exchange (EXX) kernel for periodic insulators, which can be employed for the calculation of electronic response properties within time-dependent (TD) density-functional theory. It is shown that the EXX kernel has a long-wavelength divergence behavior as the exact full exchange-correlation kernel and thus rectifies one serious shortcoming of the adiabatic local-density approximation and generalized gradient approximations kernels. A comparison between the TDEXX and the GW approximation Bethe-Salpeter-equation approach is also made.

  • Received 18 February 2002

DOI:https://doi.org/10.1103/PhysRevB.66.035114

©2002 American Physical Society

Authors & Affiliations

Yong-Hoon Kim* and Andreas Görling

  • Lehrstuhl für Theoretische Chemie, Technische Universität München, D-85748 Garching, Germany

  • *Present address: Materials and Process Simulation Center (139-74), California Institute of Technology, Pasadena, CA 91125-7400.

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Vol. 66, Iss. 3 — 15 July 2002

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