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"Three pillars for achieving quantum mechanical molecular dynamics ..."
Hiroaki Nishizawa et al. (2016)
- 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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