Exchange-correlation functionals via local interpolation along the adiabatic connection
The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange−correlation hole. These local models are more amenable to the construction of size-consistent approxi...
| Main Authors: | , , , , |
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| Format: | Article |
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American Chemical Society
2016
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| Online Access: | https://eprints.nottingham.ac.uk/33591/ |
| _version_ | 1848794662821691392 |
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| author | Vuckovic, Stefan Irons, Tom J.P. Savin, Andreas Teale, Andrew M. Gori-Giorgi, Paola |
| author_facet | Vuckovic, Stefan Irons, Tom J.P. Savin, Andreas Teale, Andrew M. Gori-Giorgi, Paola |
| author_sort | Vuckovic, Stefan |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange−correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange−correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed. |
| first_indexed | 2025-11-14T19:19:46Z |
| format | Article |
| id | nottingham-33591 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:19:46Z |
| publishDate | 2016 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-335912020-05-04T17:45:05Z https://eprints.nottingham.ac.uk/33591/ Exchange-correlation functionals via local interpolation along the adiabatic connection Vuckovic, Stefan Irons, Tom J.P. Savin, Andreas Teale, Andrew M. Gori-Giorgi, Paola The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange−correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange−correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed. American Chemical Society 2016-04-26 Article PeerReviewed Vuckovic, Stefan, Irons, Tom J.P., Savin, Andreas, Teale, Andrew M. and Gori-Giorgi, Paola (2016) Exchange-correlation functionals via local interpolation along the adiabatic connection. Journal of Chemical Theory and Computation . ISSN 1549-9626 http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00177 doi:10.1021/acs.jctc.6b00177 doi:10.1021/acs.jctc.6b00177 |
| spellingShingle | Vuckovic, Stefan Irons, Tom J.P. Savin, Andreas Teale, Andrew M. Gori-Giorgi, Paola Exchange-correlation functionals via local interpolation along the adiabatic connection |
| title | Exchange-correlation functionals via local interpolation along the adiabatic connection |
| title_full | Exchange-correlation functionals via local interpolation along the adiabatic connection |
| title_fullStr | Exchange-correlation functionals via local interpolation along the adiabatic connection |
| title_full_unstemmed | Exchange-correlation functionals via local interpolation along the adiabatic connection |
| title_short | Exchange-correlation functionals via local interpolation along the adiabatic connection |
| title_sort | exchange-correlation functionals via local interpolation along the adiabatic connection |
| url | https://eprints.nottingham.ac.uk/33591/ https://eprints.nottingham.ac.uk/33591/ https://eprints.nottingham.ac.uk/33591/ |