SHOWCASE >

The showcase features a selection of seminars, presentations, publications, podcasts and projects undertaken by researchers at iVEC.

Previous intern reports can be viewed under Student Projects.

Follow this link to view the full list of research projects.

SHOWCASE > Focus On

Computational nanochemistry Project Leader Julian Gale Researcher Daniel Grimwood

Partner Organisation Curtin University, Nanochemistry Research Institute Development of efficient approaches to computing the electronic structure and properties of nanoscale structures, through the use of the linear-scaling SIESTA methodology has continued. Some of the improvements underway include the implementation of Hartree-Fock exchange (in collaboration with Helsinki University of Technology) and improved numerical integration of the density through the use of radial grids. One of the greatest remaining challenges in linear-scaling remains the robust solution of the self-consistent density. Here a new approach to sparse density matrix purification is being explored to determine whether it might improve over the current linear-scaling solver. The aforementioned method has also been applied to the study of nanoporous frameworks that are known to be selective industrial catalysts, as well as potential materials for improved gas, and even liquid, separation.