Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

The linear‐scaling divide‐and‐conquer (DC) quantum chemical methodology is applied to the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program that achieves on‐the‐fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform lar...

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Bibliographic Details

Published in:	Journal of computational chemistry Vol. 37; no. 21; pp. 1983 - 1992
Main Authors:	Nishizawa, Hiroaki, Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, Hiromi
Format:	Journal Article
Language:	English
Published:	United States Blackwell Publishing Ltd 05.08.2016 Wiley Subscription Services, Inc
Subjects:	Chemical reactions Computer simulation density-functional tight-binding method Geometry Interpolation linear-scaling divide-and-conquer method massively parallel computation Optimization algorithms quantum mechanical molecular dynamics Quantum theory quantum mechanical molecular dynamics density-functional tight-binding method massively parallel computation linear-scaling divide-and-conquer method
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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