Kohn–Sham energy decomposition for molecules in a magnetic field
We study the total molecular electronic energy and its Kohn–Sham components within the framework of magnetic-field density-functional theory (BDFT), an alternative to current-dependent density-functional theory (CDFT) for molecules in the presence of magnetic fields. For a selection of closed-shell...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Published: |
Taylor & Francis
2019
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| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/52748/ |