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