Ab initio quantum chemistry of crystals

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The method we have developed to approximate molecular energies has been applied to estimating the energies (and free energies) of crystals. A new approach has been developed that fragments a crystal structure into relatively small components under periodic boundary conditions. The method has been demonstarted by application to several crystal structures of SiO2.

Updated:  11 December 2018/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC