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

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

2002-05-28

arxiv.org/abs/cond-mat/0205579v1

Phys. Rev. B 66, 035114 (2002)

Physics

Condensed Matter

Materials Science

two column format 6 pages + 1 figure, to be publisehd in Physical Review B

Scientific paper

10.1103/PhysRevB.66.035114

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 of 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.

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