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  All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

Knuth, F., Carbogno, C., Atalla, V., Blum, V., & Scheffler, M. (2015). All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications, 190, 33-50. doi:10.1016/j.cpc.2015.01.003.

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 Creators:
Knuth, Franz1, Author              
Carbogno, Christian1, Author              
Atalla, Viktor1, Author              
Blum, Volker1, 2, Author              
Scheffler, Matthias1, Author              
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1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Duke University, MEMS Department, Durham, NC 27708, USA, ou_persistent22              

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Free keywords: Stress tensor, Strain derivatives, Density-functional theory, Hybrid functionals, Atom-centered basis functions
 Abstract: We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semilocal approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite dierences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.

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 Dates: 2015-01-132015-01-232015-05
 Publication Status: Published in print
 Pages: 20
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cpc.2015.01.003
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Title: Computer Physics Communications
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 190 Sequence Number: - Start / End Page: 33 - 50 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326