期刊
JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.2980056
关键词
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资金
- National Library of Medicine [5T15LM07093]
- NSF [CHE-0807194]
- Welch Foundation [C-0036]
We present local hybrid functionals that incorporate a position-dependent admixture of short-range (screened) nonlocal exact [Hartree-Fock-type (HF)] exchange. We test two limiting cases: screened local hybrids with no long-range HF exchange and long-range-corrected local hybrids with 100% long-range HF exchange. Long-range-corrected local hybrids provide the exact asymptotic exchange-correlation potential in finite systems, while screened local hybrids avoid the problems inherent to long-range HF exchange in metals and small-bandgap systems. We treat these functionals self-consistently using the nonlocal exchange potential constructed from Kohn-Sham orbital derivatives. Generalized Kohn-Sham calculations with screened and long-range-corrected local hybrids can provide accurate molecular thermochemistry and kinetics, comparable to existing local hybrids of full-range exchange. Generalized Kohn-Sham calculations with existing full-range local hybrids provide results consistent with previous non-self-consistent and localized local hybrid calculations. These new functionals appear to provide a promising extension of existing local and range-separated hybrids. (C) 2008 American Institute of Physics.
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