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Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT

Vuckovic, Stefan; Irons, Tom J.P.; Wagner, Lucas O.; Teale, Andrew M.; Gori-Giorgi, Paola

Authors

Stefan Vuckovic

Tom J.P. Irons

Lucas O. Wagner

Andrew M. Teale andrew.teale@nottingham.ac.uk

Paola Gori-Giorgi



Abstract

We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate functionals for the strong-coupling energy densities. The gauge problem is avoided by dealing with quantities that are all locally defined in the same way. Using exact ingredients at weak coupling we are able to isolate the error coming from the approximations at strong coupling only. We find that the nonlocal radius model, which retains some of the non-locality of the exact strong-coupling regime, yields very satisfactory results. We also use interpolation models and quantities from the weak- and strong- coupling regimes to define a correlation-type indicator and a lower bound to the exact exchange-correlation energy. Open problems, related to the nature of the local and global slope of the adiabatic connection at weak coupling, are also discussed.

Journal Article Type Article
Publication Date Feb 22, 2017
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 19
APA6 Citation Vuckovic, S., Irons, T. J., Wagner, L. O., Teale, A. M., & Gori-Giorgi, P. (2017). Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT. Physical Chemistry Chemical Physics, 19, doi:10.1039/C6CP08704C
DOI https://doi.org/10.1039/C6CP08704C
Publisher URL http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C6CP08704C#!divAbstract
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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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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