Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
نویسندگان
چکیده
Nicholas D. M. Hine,1,* Mark Robinson,2 Peter D. Haynes,1 Chris-Kriton Skylaris,3 Mike C. Payne,2 and Arash A. Mostofi1 1The Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom 2Theory of Condensed Matter, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom 3School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom (Received 3 December 2010; revised manuscript received 29 March 2011; published 2 May 2011)
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تاریخ انتشار 2011