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  Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Levchenko, S. V., Ren, X., Wieferink, J., Rinke, P., Blum, V., Scheffler, M., et al. (2015). Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications, 192, 60-69. doi:10.1016/j.cpc.2015.02.021.

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 Creators:
Levchenko, Sergey V.1, Author              
Ren, Xinguo2, Author
Wieferink, Jürgen1, Author              
Rinke, Patrick1, Author              
Blum, Volker3, Author
Scheffler, Matthias1, Author              
Johanni, Rainer1, Author
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, Anhui, 230026, China, ou_persistent22              
3Duke University, MEMS Department, Durham, NC 27708, USA, ou_persistent22              

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Free keywords: Density-functional theory; Exact exchange; Hartree-Fock approximation; Hybrid functionals; Numeric atomic orbitals; All-electron; Linear scaling
 Abstract: We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atom-centered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is treated either in reciprocal space or in real space, where the sparsity of the density matrix can be exploited for computational efficiency. Computational aspects, such as the rigorous avoidance of on-the-fly disk storage, and a load-balanced parallel implementation, are also discussed. We demonstrate linear scaling of our implementation with system size by calculating electronic structure of a bulk semiconductor (GaAs) with up to 1,024 atoms per unit cell without compromising the accuracy.

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Language(s): eng - English
 Dates: 2015-02-162015-02-212015-03-022015-07-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cpc.2015.02.021
 Degree: -

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Title: Computer Physics Communications
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 192 Sequence Number: - Start / End Page: 60 - 69 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326