"Three pillars for achieving quantum mechanical molecular dynamics ..."

Hiroaki Nishizawa et al. (2016)

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DOI: 10.1002/JCC.24419

access: closed

type: Journal Article

metadata version: 2020-06-15

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Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai:
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. J. Comput. Chem. 37(21): 1983-1992 (2016)

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