Computational Modelling Group

The ONETEP project

18th December 2009
Research Team
Stephen Fox, Chris Pittock, Álvaro Ruiz-Serrano, Jacek Dziedzic
Chris-Kriton Skylaris

Program for large-scale quantum mechanical simulations of matter from first principles quantum mechanics. Based on theory and algorithms we have developed for linear-scaling density functional theory calculations on parallel computers.


Life sciences simulation: Systems biology

Physical Systems and Engineering simulation: Materials, Semiconductors, Structural dynamics

Algorithms and computational methods: Density functional Theory, Molecular Dynamics, Multi-scale, Optimisation

Software Engineering Tools: CVS, SVN

Programming languages and libraries: Fortran, MPI

Computational platforms: HECToR, Iridis