Energy decomposition analysis for large-scale first principles quantum mechanical simulations of biomolecules
Kohn-Sham density functional theory (DFT) is an extraordinarily powerful and versatile tool for calculating the properties of materials. In its conventional form, this approach scales cubically with the size of the system under study. This scaling becomes prohibitive when investigating larger arrang...
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University of Southampton
2017
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.714602 |