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Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation
Nishizawa, Hiroaki, Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, HiromiVolume:
37
Langue:
english
Journal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.24419
Date:
August, 2016
Fichier:
PDF, 727 KB
english, 2016