Non-perturbative calculation of molecular magnetic properties within current-density functional theory
We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic elds are treated non-perturbatively, which enables the study of both magnetic response properties and the effects of strong fields, using either standard de...
| Main Authors: | , , , , , |
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| Format: | Article |
| Published: |
American Institute of Physics
2014
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| Online Access: | https://eprints.nottingham.ac.uk/31104/ |