OxTalks will soon move to the new Halo platform and will become 'Oxford Events.' There will be a need for an OxTalks freeze. This was previously planned for Friday 14th November – a new date will be shared as soon as it is available (full details will be available on the Staff Gateway).
In the meantime, the OxTalks site will remain active and events will continue to be published.
If staff have any questions about the Oxford Events launch, please contact halo@digital.ox.ac.uk
Orbital-free density functional theory solves the electronic structure problem using only the electron density, bypassing all wave function operations. It offers large efficiency gains over standard density functional theory, which consumes a significant fraction of supercomputing time worldwide. However, at present, the orbital-free variant remains less accurate for much of the periodic table. This talk will introduce the theory, outline its successes and challenges, and discuss a simple application to crystal structure prediction via random structure searching.