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Orbital Localizatio...
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
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- Armiento, Rickard, 1976- (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Kümmel, Stephan (författare)
- Theoretische Physik IV, Universität Bayreuth, Bayreuth, Germany
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(creator_code:org_t)
- American Physical Society, 2013
- 2013
- Engelska.
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 111:3, s. 036402-1-036402-5
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- We derive an exchange energy functional of generalized gradient form with a corresponding potential that changes discontinuously at integer particle numbers. The functional is semilocal, yet incorporates key features that are connected to the derivative discontinuity of Kohn-Sham density-functional theory. We validate our construction for several paradigm systems and explain how it addresses central well-known deficiencies of antecedent semilocal methods, i.e., the description of charge transfer, properly localized orbitals, and band gaps. We find, e.g., an improved shell structure for atoms, eigenvalues that more closely correspond to ionization energies, and an improved description of band structure where localized states are lowered in energy.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Band gaps
- DFT
- Localization
- Electronic structure
- Functionals
- Exchange
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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