期刊
PHYSICAL REVIEW LETTERS
卷 111, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.013001
关键词
-
资金
- Natural Sciences and Engineering Research Council of Canada (NSERC)
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective potential (OEP) and, when used as an approximation to the OEP, is vastly better than all existing models. Using our method one can obtain unambiguous, nearly exact OEPs for any reasonable finite one-electron basis set at the same low cost as the Krieger-Li-Iafrate and Becke-Johnson potentials. For all practical purposes, this solves the long-standing problem of black-box construction of OEPs in exact-exchange calculations.
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