VASP: Optimisation of the electronic structure simulation package
The VASP electronic structure simulation package is one of the most important and utilised materials science and chemistry codes in the world.
Hybrid DFT/HF functionals are a new addition to the VASP code (from version 5.2), which offer a means to overcome the limitations of traditional density functional approaches. However, the hybrid functional part of VASP 5.2 has especially poor scaling performance when compared to the performance of the pure DFT part. This difference in performance arises through the relative immaturity of these subroutines – they have not been optimised and developed as thoroughly as the rest of the VASP code.
EPCC is working closely with the Materials Chemistry Consortium (MCC) to address this, where the resultant code will benefit a large proportion of scientific projects within the MCC, ranging from crystal structure prediction, heterogeneous catalysis and materials design for solar cell applications.