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Nonlocal exchange correlation in screened-exchange densityfunctional methods [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2007.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Additional Creators
United States. Department of Energy and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
We present a systematic study on the exchange-correlationeffects in screened-exchange local density functional method. Toinvestigate the effects of the screened-exchange potential in the bandgap correction, we have compared the exchange-correlation potential termin the sX-LDA formalism with the self-energy term in the GWapproximation. It is found that the band gap correction of the sX-LDAmethod primarily comes from the downshift of valence band states,resulting from the enhancement of bonding and the increase of ionizationenergy. The band gap correction in the GW method, on the contrary, comesin large part from the increase of theconduction band energies. We alsostudied the effects of the screened-exchange potential in the totalenergy by investigating the exchange-correlation hole in comparison withquantum Monte Carlo calculations. When the Thomas-Fermi screening isused, the sX-LDA method overestimates (underestimates) theexchange-correlation hole in short (long) range. From theexchange-correlation energy analysis we found that the LDA method yieldsbetter absolute total energy than sX-LDA method.
Report Numbers
E 1.99:lbnl--61337
lbnl--61337
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Note
Published through SciTech Connect.
04/22/2007.
"lbnl--61337"
": YN0100000"
Physical Review B 76 24 FT
Louie,Steven G.; Wang, Lin-Wang; Spataru, Catalin D.; Lee, Byounghak.
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
Funding Information
DE-AC02-05CH11231
0
View MARC record | catkey: 14061486