Hybrid quantum chemistry method for strongly correlated crystals containing transition metals
This thesis presents the Effective Hamiltonian of Crystal Field (EHCF) method, a hybrid quantum chemical method developed for an accurate treatment of strongly correlated d-shells of transition metal atoms embedded into periodic systems. The main emphasis is made on the quantitative description of...
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| Format: | Thesis (University of Nottingham only) |
| Language: | English |
| Published: |
2025
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| Online Access: | https://eprints.nottingham.ac.uk/81417/ |