Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
about
Quantum mechanical force fields for condensed phase molecular simulations.Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume.
P2860
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
description
2016 nî lūn-bûn
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2016年の論文
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2016年学术文章
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2016年学术文章
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2016年学术文章
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2016年学术文章
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2016年学术文章
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2016年学术文章
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2016年學術文章
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name
Three pillars for achieving qu ...... assively parallel computation.
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Three pillars for achieving qu ...... assively parallel computation.
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type
label
Three pillars for achieving qu ...... assively parallel computation.
@en
Three pillars for achieving qu ...... assively parallel computation.
@nl
prefLabel
Three pillars for achieving qu ...... assively parallel computation.
@en
Three pillars for achieving qu ...... assively parallel computation.
@nl
P2093
P2860
P356
P1476
Three pillars for achieving qu ...... assively parallel computation.
@en
P2093
Hiroaki Nishizawa
Stephan Irle
Yoshifumi Nishimura
P2860
P304
P356
10.1002/JCC.24419
P577
2016-06-18T00:00:00Z