Frozen electron gas models for molecular dynamics of liquids
Methods for improving the size of accurate Kohn-Sham (KS) DFT calculations have often focused on embedding the KS calculation within a region of fixed electronic density. This thesis examines the potential for a similar type of approach within Car-Parrinello, <i>ab-initio</i>, Molecular...
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University of Cambridge
2002
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596361 |