Development of semi-empirical exchange-correlation functionals
Kohn-Sham density functional theory (DFT) is the most widely-used method for quantum chemical calculations. For most chemical properties it offers relatively accurate results for a relatively low computational cost. This accuracy is governed by the quality of the exchange-correlation functional used...
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Durham University
2005
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.418833 |