期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 248, 期 4, 页码 767-774出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046303
关键词
band gaps; density functionals; density functional theory; screened hybrids
资金
- National Science Foundation [CHE-0807194]
- Department of Energy [DE-FG02-04ER15523, DE-FG02-09ER16053]
- Los Alamos National Labs subcontract [81277-001-10]
- Welch Foundation [C-0036]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15523] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1110884] Funding Source: National Science Foundation
Density functional theory (DFT) is the most widely used technique in the realm of first-principles electronic structure methods. Principally, this is because DFT in the Kohn-Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree-Fock-type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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