A divide and conquer algorithm to compute the energy of a system using density functional theory has been implemented in the CRYSTAL code. While more work is required to apply this algorithm to extended covalent networks and ionic systems, the method developed can be used for the ab initio study of weakly interacting systems. As a result of this project task farming has been added to the CRYSTAL code and a method to improve the initial guess of the density matrix has been developed. Once methods for dealing with covalent systems and long range electrostatics have been added, optimisations for the memory requirements of this algorithm may be needed. Unfortunately, there has not been time to address this during this dCSE project.

Daniel R. Jones 2011-12-06