Centre for High Performance Computing 2025 National Conference

ChemShell: defects in energy materials by hybrid QM/MM approach

3 Dec 2025, 13:50

20m

1/1-11 - Room 11 (Century City Convention Centre)

Talk Computational Chemistry HPC Applications

Speaker

Dr Alexey A. Sokol (University College London)

Description

The presentation showcases recent developments and applications of the ChemShell software in the field of energy materials by the Materials Chemistry HPC Consortium (UK), focusing on defect properties. This work capitalizes on the software engineering and methodological advances in recent years (including the UK Excalibur PAX project highlighted in the last year CHPC conference) by the groups of Prof. Thomas W. Keal in STFC Daresbury Laboratory (UK) and Prof. C. Richard A. Catlow at UCL and Cardiff University with several collaborators. Materials of interest include wide gap semiconductors used in electronic and optoelectronic devices as well as catalysis and solid electrolytes. The method allows one to explore both defect thermodynamics and their spectroscopic properties. Further examples show how a classical rock-salt structured insulator MgO can be usefully employed as a platform in studies of exotic states of matter, which are of fundamental interest, in particular, the unconventional cuprate superconductors with high critical temperatures, and the recently discovered phenomena in isostructural nickelate systems.