Connections between variation principles at the interface of wave-function and density-functional theories
A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and ex- tended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functio...
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| Format: | Article |
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American Institute of Physics
2017
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| Online Access: | https://eprints.nottingham.ac.uk/47367/ |
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| author | Irons, Tom J.P. Furness, James W. Ryley, Matthew S. Zemen, Jan Helgaker, Trygve Teale, Andrew M. |
| author_facet | Irons, Tom J.P. Furness, James W. Ryley, Matthew S. Zemen, Jan Helgaker, Trygve Teale, Andrew M. |
| author_sort | Irons, Tom J.P. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and ex- tended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functional, which allows for the determina- tion of a potential associated with a given electron density by maximization, yielding the Kohn–Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related; the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework. |
| first_indexed | 2025-11-14T20:05:18Z |
| format | Article |
| id | nottingham-47367 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:05:18Z |
| publishDate | 2017 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-473672020-05-04T19:10:19Z https://eprints.nottingham.ac.uk/47367/ Connections between variation principles at the interface of wave-function and density-functional theories Irons, Tom J.P. Furness, James W. Ryley, Matthew S. Zemen, Jan Helgaker, Trygve Teale, Andrew M. A recently proposed variation principle [N. I. Gidopoulos, Phys. Rev. A 83, 040502(R) (2011)] for the determination of Kohn–Sham effective potentials is examined and ex- tended to arbitrary electron-interaction strengths and to mixed states. Comparisons are drawn with Lieb’s convex-conjugate functional, which allows for the determina- tion of a potential associated with a given electron density by maximization, yielding the Kohn–Sham potential for a non-interacting system. The mathematical structure of the two functionals is shown to be intrinsically related; the variation principle put forward by Gidopoulos may be expressed in terms of the Lieb functional. The equivalence between the information obtained from the two approaches is illustrated numerically by their implementation in a common framework. American Institute of Physics 2017-10-03 Article PeerReviewed Irons, Tom J.P., Furness, James W., Ryley, Matthew S., Zemen, Jan, Helgaker, Trygve and Teale, Andrew M. (2017) Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics, 147 . 134107/1-134107/7. ISSN 1089-7690 http://aip.scitation.org/doi/10.1063/1.4985883 doi:10.1063/1.4985883 doi:10.1063/1.4985883 |
| spellingShingle | Irons, Tom J.P. Furness, James W. Ryley, Matthew S. Zemen, Jan Helgaker, Trygve Teale, Andrew M. Connections between variation principles at the interface of wave-function and density-functional theories |
| title | Connections between variation principles at the interface of wave-function and density-functional theories |
| title_full | Connections between variation principles at the interface of wave-function and density-functional theories |
| title_fullStr | Connections between variation principles at the interface of wave-function and density-functional theories |
| title_full_unstemmed | Connections between variation principles at the interface of wave-function and density-functional theories |
| title_short | Connections between variation principles at the interface of wave-function and density-functional theories |
| title_sort | connections between variation principles at the interface of wave-function and density-functional theories |
| url | https://eprints.nottingham.ac.uk/47367/ https://eprints.nottingham.ac.uk/47367/ https://eprints.nottingham.ac.uk/47367/ |