The coupling constant averaged exchange–correlation energy density
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 at...
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| Format: | Article |
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Taylor & Francis
2016
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| Online Access: | https://eprints.nottingham.ac.uk/31088/ |
| _version_ | 1848794125182173184 |
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| author | Irons, Tom J.P. Teale, Andrew M. |
| author_facet | Irons, Tom J.P. Teale, Andrew M. |
| author_sort | Irons, Tom J.P. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:11:13Z |
| format | Article |
| id | nottingham-31088 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:11:13Z |
| publishDate | 2016 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-310882020-05-04T17:28:41Z https://eprints.nottingham.ac.uk/31088/ The coupling constant averaged exchange–correlation energy density Irons, Tom J.P. Teale, Andrew M. 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. Taylor & Francis 2016-02-01 Article PeerReviewed Irons, Tom J.P. and Teale, Andrew M. (2016) The coupling constant averaged exchange–correlation energy density. Molecular Physics, 114 (3-4). pp. 484-497. ISSN 1362-3028 energy densities density-functional theory exchange-correlation adiabatic connection coupled-cluster thoery http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1096424 doi:10.1080/00268976.2015.1096424 doi:10.1080/00268976.2015.1096424 |
| spellingShingle | energy densities density-functional theory exchange-correlation adiabatic connection coupled-cluster thoery Irons, Tom J.P. Teale, Andrew M. The coupling constant averaged exchange–correlation energy density |
| title | The coupling constant averaged exchange–correlation energy density |
| title_full | The coupling constant averaged exchange–correlation energy density |
| title_fullStr | The coupling constant averaged exchange–correlation energy density |
| title_full_unstemmed | The coupling constant averaged exchange–correlation energy density |
| title_short | The coupling constant averaged exchange–correlation energy density |
| title_sort | coupling constant averaged exchange–correlation energy density |
| topic | energy densities density-functional theory exchange-correlation adiabatic connection coupled-cluster thoery |
| url | https://eprints.nottingham.ac.uk/31088/ https://eprints.nottingham.ac.uk/31088/ https://eprints.nottingham.ac.uk/31088/ |