Systematically imrpovable quantum chemistry for crystalline solids
This thesis describes the development of a scheme for applying wavefunction-based quantum chemistry techniques to crystalline solids: the hierarchical method. The hierarchical method was first proposed by Manby, Gillan and Alfe [1] for cubic crystals. The contribution of electron correlation to the...
| Main Author: | |
|---|---|
| Published: |
University of Bristol
2011
|
| Subjects: | |
| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.557944 |