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Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
Hine, Nicholas, Robinson, Mark, Haynes, Peter, Skylaris, Chris-Kriton, Payne, Mike, Mostofi, ArashVolume:
83
Year:
2011
Language:
english
DOI:
10.1103/physrevb.83.195102
File:
PDF, 474 KB
english, 2011