CAMBRIDGE-CRANFIELD HIGH PERFORMANCE COMPUTING FACILITY

Abstracts for Talks at CCHPCF Launch Event
Thursday 30th October 2-6pm, CMS

The Future of First Principles Simulations
Professor Mike Payne Cavendish Laboratory

First principles quantum mechanical simulations have revolutionised our understanding of many physical and chemical processes. However, standard approaches become prohibitively expensive for systems containing more than a few hundred atoms. I shall describe a number of approaches we are developing to overcome this problem in order to routinely perform calculations for systems containing many thousands of atoms.