Towards first-principles calculations using localised spherical-wave basis sets
First-principles calculations based on density-functional theory are important for the study of a wide range of systems. However, conventional density-functional-theory calculations are very expensive since the computational effort and memory requirement scale as the cube and square of the system si...
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University of Cambridge
2001
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.599293 |