The ONETEP project
- Homepage
- http://www2.tcm.phy.cam.ac.uk/onetep/
- Started
- 18th December 2009
- Research Team
- Stephen Fox, Chris Pittock, Álvaro Ruiz-Serrano, Jacek Dziedzic
- Investigators
- 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.
Categories
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