Oliver Macphail Bohle
| PhD Research Fellow, REGAL project | ||
| Affiliation: MatMod group at OsloMet – Oslo Metropolitan University | ||
| Researcher IDs: ORCID | ||
| Email: oliver.m.bohle@oslomet.no | ||
| Address: Pilestredet 35, PS223 |
About me
Oliver has a background in physics from the University of Dundee, where he completed both his bachelor’s and master’s degrees. His master’s project was in computational biology.
Key words
Density functional theory, Hartree–Fock theory, Kohn–Sham inversion, Moreau–Yosida regularisation, orbital-free density functional approximations
Research Interests
Oliver’s primary research focuses in quantum chemistry, particularly in scientific programming. He specialises in proof-of-principle calculations in density functional theory. Oliver’s work aims to contribute to the understanding and advancement of computational methods, which are essential for tackling complex problems in physics, quantum chemistry, and materials science.
Currently, Oliver’s main research focuses on Kohn–Sham inversion for periodic systems, to create a robust framework through Moreau–Yosida regularisation of DFT, that allows for a numerical implementation of the Hohenberg–Kohn mapping. We applied this approach to Hartree–Fock level of theory – or exact exchange at the DFT level – allowing us to recover the local Kohn–Sham potentials that accurately represent exact exchange for a given density. This inverse mapping is important for advancing the understanding of the exchange-correlation potentials in quantum chemistry and will aid in the future development in density functional approximations.
Publications
Teaching
No current teaching responsibilities.
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