Computational Modelling Group

Implementation of Multiple Spatial Accuracy Quantum Calculations using ONETEP

1st July 2009
Research Team
Álvaro Ruiz-Serrano
Chris-Kriton Skylaris

ONETEP is a DFT, linear-scaling program for quantum calculations on large atomic systems. With the new approach to be implemented, two different levels of quantum description (QM/QM, in contrast to QM/MM) will be achieved. For many large molecules (like those encountered in biomolecules or nanoscience) only a part of special interest needs a very high quantum description, while the rest can be well described using less accuracy, thus saving computational effort.
The aim of this approach is to scale to systems >10^4 atoms while keeping the quantum description of the whole system.