Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.
about
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.The divide–expand–consolidate MP2 scheme goes massively parallelMP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
P2860
Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.
description
2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
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2011年学术文章
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name
Two-level hierarchical paralle ...... in divide-and-conquer method.
@en
Two-level hierarchical paralle ...... in divide-and-conquer method.
@nl
type
label
Two-level hierarchical paralle ...... in divide-and-conquer method.
@en
Two-level hierarchical paralle ...... in divide-and-conquer method.
@nl
prefLabel
Two-level hierarchical paralle ...... in divide-and-conquer method.
@en
Two-level hierarchical paralle ...... in divide-and-conquer method.
@nl
P2860
P356
P1476
Two-level hierarchical paralle ...... in divide-and-conquer method.
@en
P2093
Masato Kobayashi
Shigeru Nagase
P2860
P304
P356
10.1002/JCC.21855
P577
2011-07-05T00:00:00Z