Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
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 pro...
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| Format: | Article |
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Royal Society of Chemistry
2017
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| Online Access: | https://eprints.nottingham.ac.uk/41564/ |
| _version_ | 1848796303970009088 |
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| author | Vuckovic, Stefan Irons, Tom J.P. Wagner, Lucas O. Teale, Andrew M. Gori-Giorgi, Paola |
| author_facet | Vuckovic, Stefan Irons, Tom J.P. Wagner, Lucas O. Teale, Andrew M. Gori-Giorgi, Paola |
| author_sort | Vuckovic, Stefan |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:45:51Z |
| format | Article |
| id | nottingham-41564 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:45:51Z |
| publishDate | 2017 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-415642020-05-04T18:33:57Z https://eprints.nottingham.ac.uk/41564/ 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 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. Royal Society of Chemistry 2017-02-22 Article PeerReviewed Vuckovic, Stefan, Irons, Tom J.P., Wagner, Lucas O., Teale, Andrew M. and Gori-Giorgi, Paola (2017) Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT. Physical Chemistry Chemical Physics, 19 . pp. 6169-6183. ISSN 1463-9084 http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C6CP08704C#!divAbstract doi:10.1039/C6CP08704C doi:10.1039/C6CP08704C |
| spellingShingle | Vuckovic, Stefan Irons, Tom J.P. Wagner, Lucas O. Teale, Andrew M. Gori-Giorgi, Paola Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT |
| title | Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT |
| title_full | Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT |
| title_fullStr | Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT |
| title_full_unstemmed | Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT |
| title_short | Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT |
| title_sort | interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of dft |
| url | https://eprints.nottingham.ac.uk/41564/ https://eprints.nottingham.ac.uk/41564/ https://eprints.nottingham.ac.uk/41564/ |