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  5. Hybrid functionals with local range separation

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Article
en
2008

Hybrid functionals with local range separation

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en
2008
Vol 129 (12)
Vol. 129
DOI: 10.1063/1.2978377

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John P Perdew
John P Perdew

Tulane University

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Aliaksandr V. Krukau
Gustavo E. Scuseria
John P Perdew
+1 more

Abstract

Range-separated (screened) hybrid functionals provide a powerful strategy for incorporating nonlocal exact (Hartree-Fock-type) exchange into density functional theory. Existing implementations of range separation use a fixed system-independent screening parameter. Here, we propose a novel method that uses a position-dependent screening function. These locally range-separated hybrids add substantial flexibility for describing diverse electronic structures and satisfy a high-density scaling constraint better than the fixed screening approximation does.

How to cite this publication

Aliaksandr V. Krukau, Gustavo E. Scuseria, John P Perdew, Andreas Savin (2008). Hybrid functionals with local range separation. , 129(12), DOI: https://doi.org/10.1063/1.2978377.

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Publication Details

Type

Article

Year

2008

Authors

4

Datasets

0

Total Files

0

Language

en

DOI

https://doi.org/10.1063/1.2978377

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