Uniform magnetic fields in density-functional theory
We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term LDFT, the basic variables are the den- sity, the canonic...
| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
American Institute of Physics
2018
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| Online Access: | https://eprints.nottingham.ac.uk/50765/ |
| _version_ | 1848798335138267136 |
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| author | Tellgren, Erik I. Laestadius, Andre Helgaker, Trygve Kvaal, Simen Teale, Andrew M. |
| author_facet | Tellgren, Erik I. Laestadius, Andre Helgaker, Trygve Kvaal, Simen Teale, Andrew M. |
| author_sort | Tellgren, Erik I. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term LDFT, the basic variables are the den- sity, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre–Fenchel transfor- mations are constructed. Many theoretical issues in CDFT find simplified analogues in LDFT. We prove results concerning N-representability, Hohenberg–Kohn-like mappings, existence of minimiz- ers in the constrained-search expression, and a restricted analogue to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed. |
| first_indexed | 2025-11-14T20:18:08Z |
| format | Article |
| id | nottingham-50765 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:18:08Z |
| publishDate | 2018 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-507652020-05-04T19:26:11Z https://eprints.nottingham.ac.uk/50765/ Uniform magnetic fields in density-functional theory Tellgren, Erik I. Laestadius, Andre Helgaker, Trygve Kvaal, Simen Teale, Andrew M. We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term LDFT, the basic variables are the den- sity, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre–Fenchel transfor- mations are constructed. Many theoretical issues in CDFT find simplified analogues in LDFT. We prove results concerning N-representability, Hohenberg–Kohn-like mappings, existence of minimiz- ers in the constrained-search expression, and a restricted analogue to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed. American Institute of Physics 2018-01-08 Article PeerReviewed Tellgren, Erik I., Laestadius, Andre, Helgaker, Trygve, Kvaal, Simen and Teale, Andrew M. (2018) Uniform magnetic fields in density-functional theory. Journal of Chemical Physics, 148 . 024101/1-024101/18. ISSN 1089-7690 https://aip.scitation.org/doi/10.1063/1.5007300 doi:10.1063/1.5007300 doi:10.1063/1.5007300 |
| spellingShingle | Tellgren, Erik I. Laestadius, Andre Helgaker, Trygve Kvaal, Simen Teale, Andrew M. Uniform magnetic fields in density-functional theory |
| title | Uniform magnetic fields in density-functional theory |
| title_full | Uniform magnetic fields in density-functional theory |
| title_fullStr | Uniform magnetic fields in density-functional theory |
| title_full_unstemmed | Uniform magnetic fields in density-functional theory |
| title_short | Uniform magnetic fields in density-functional theory |
| title_sort | uniform magnetic fields in density-functional theory |
| url | https://eprints.nottingham.ac.uk/50765/ https://eprints.nottingham.ac.uk/50765/ https://eprints.nottingham.ac.uk/50765/ |