Computational methods for first-principles molecular dynamics with linear-scaling density functional theory
Nowadays, Kohm-Sham density functional theory (KS-DFT) calculations are routinely employed in several research fields, due to the ability of KS-DFT to provide great accuracy for a wide class of molecular systems and materials. Unfortunately, conventional KS-DFT calculations, although very powerful,...
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University of Southampton
2017
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.729671 |