Extending density-functional theory to molecules in magnetic fields
The density-functional theory (DFT) of Hohenberg and Kohn [1] has become the Swiss army knife of the quantum chemist, able to tackle nearly all electronic structure problems with impressive accuracy and efficiency, and it is common to see DFT calculations reported alongside experimental observations...
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| Format: | Thesis (University of Nottingham only) |
| Language: | English |
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2017
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| Online Access: | https://eprints.nottingham.ac.uk/39336/ |