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The coupling constant averaged exchange–correlation energy density

Irons, Tom J.P.; Teale, Andrew M.

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Abstract

The exchange–correlation energy, central to density-functional theory, may be represented in terms of the coupling constant averaged (CCA) exchange–correlation energy density. We present an approach to calculate the CCA energy density using accurate ab initio methods and its application to simple atomic systems. This function provides a link between intrinsically non-local, many-body electronic structure methods and simple local and semi-local density-functional approximations (DFAs). The CCA energy density is resolved into separate exchange and correlation terms and the features of each compared with those of quantities commonly used to construct DFAs. In particular, the more complex structure of the correlation energy density is found to exhibit features that align well with those present in the Laplacian of the density, suggesting its role as a key variable to be used in the construction of improved semi-local correlation functionals. The accurate results presented in this work are also compared with those provided by the Laplacian-dependent Becke–Roussel model for the exchange energy.

Journal Article Type Article
Publication Date Feb 1, 2016
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor & Francis Open
Peer Reviewed Peer Reviewed
Volume 114
Issue 3-4
Pages 1-14
APA6 Citation Irons, T. J., & Teale, A. M. (2016). The coupling constant averaged exchange–correlation energy density. Molecular Physics, 114(3-4), 1-14. https://doi.org/10.1080/00268976.2015.1096424
DOI https://doi.org/10.1080/00268976.2015.1096424
Keywords energy densities, density-functional theory, exchange-correlation, adiabatic connection, coupled-cluster thoery
Publisher URL http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1096424
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf
Additional Information Peer Review Statement: The publishing and review policy for this title is described in its Aims & Scope.; Aim & Scope: http://www.tandfonline....cope&journalCode=tmph20

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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