Research Project
Researchers: Andrew Rohl (isRelatedTo, hasAssociatonWith) , Andrew Rohl (isRelatedTo, hasAssociatonWith) , Damien Carter (Managed by)
Brief description
The aim of this research is to develop an easy-to-use methodology for simulating molecular crystals by implementing the DFT-D method within the SIESTA code. Using iVEC and the GridAustralia resources and tools, we will tackle large DFT-D calculations of molecular crystals. Using this new methodology, we will also aim to increase the uptake of grid computing within the computational chemistry and biological sciences communities within Australia, by promoting Grid Australia and its associated resources and tools.