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

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

doi:10.1039/c6cp08704c

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

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

^*Corresponding author for this work

Research output: Contribution to Journal › Article › Academic › peer-review

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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.

Original language	English
Pages (from-to)	6169-6183
Number of pages	15
Journal	Physical Chemistry Chemical Physics
Volume	19
Issue number	8
Early online date	6 Feb 2017
DOIs	https://doi.org/10.1039/c6cp08704c
Publication status	Published - 28 Feb 2017

Funding

We acknowledge financial support from the European Research Council under H2020/ERC Consolidator Grant corr-DFT (Grant No. 648932) and the Netherlands Organization for Scientific Research (NWO) through an ECHO grant (717.013.004). A. M. T. is grateful for support from the Royal Society University Research Fellowship scheme. A. M. T. and T. J. P. I. are grateful for support from the Engineering and Physical Sciences Research Council (EPSRC), (Grant No. EP/M029131/1). We are grateful for access to the University of Nottingham High Performance Computing Facility.

Funders	Funder number
University of Nottingham High Performance Computing Facility
Horizon 2020 Framework Programme	648932
Engineering and Physical Sciences Research Council	EP/M029131/1
Royal Society
European Research Council
Nederlandse Organisatie voor Wetenschappelijk Onderzoek	717.013.004

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Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFTFinal published version, 3.73 MBLicence: Article 25fa Dutch Copyright Act

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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.",

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AU - Irons, Tom J.P.

AU - Wagner, Lucas O.

AU - Teale, Andrew M.

AU - Gori-Giorgi, Paola

PY - 2017/2/28

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AB - 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.

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

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