Kohn–Sham energy decomposition for molecules in a magnetic field

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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...

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Bibliographic Details
Main Authors:	Reimann, Sarah, Borgoo, Alex, Austad, Jon, Tellgren, Erik I., Teale, Andrew M., Helgaker, Trygve, Stopkowicz, Stella
Format:	Article
Published:	Taylor & Francis 2019
Subjects:	electron correlation density-functional theory current density-functional theory magnetic-field density-functional theory coupled-cluster theory molecular magnetic properties strong magnetic fields
Online Access:	https://eprints.nottingham.ac.uk/52748/

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