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  Recent developments in libxc — A comprehensive library of functionals for density functional theory

Lehtolaa, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L. (2018). Recent developments in libxc — A comprehensive library of functionals for density functional theory. SoftwareX, 7, 1-5. doi:10.1016/j.softx.2017.11.002.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0002-FEC7-0 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-AA90-9
Genre: Journal Article

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1-s2.0-S2352711017300602-main.pdf (Publisher version), 953KB
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2017
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https://dx.doi.org/10.1016/j.softx.2017.11.002 (Publisher version)
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 Creators:
Lehtolaa, S.1, Author
Steigemann, C.2, Author
Oliveira, M. J. T.3, Author           
Marques, M. A. L.2, Author
Affiliations:
1Chemical Sciences Division, Lawrence Berkeley National Laboratory, ou_persistent22              
2Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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Free keywords: Density functional theory, Exchange–correlation, Local density approximations, Generalized gradient approximations, meta-GGA approximations
 Abstract: libxc is a library of exchange–correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, libxc is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

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Language(s): eng - English
 Dates: 2017-11-062017-06-302017-11-072018-012018-01
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.softx.2017.11.002
 Degree: -

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Project name : M.A.L.M acknowledges partial support from the DFG though project MA-6786/6. M.J.T.O acknowledges financial support from the European Union’s H2020 programme under GA no. 676580 (NOMAD).
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: SoftwareX
Source Genre: Journal
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Publ. Info: Elsevier
Pages: 6 Volume / Issue: 7 Sequence Number: - Start / End Page: 1 - 5 Identifier: ISSN: 2352-7110
CoNE: https://pure.mpg.de/cone/journals/resource/2352-7110