Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods

Tsukuru Ohwaki; Minoru Otani; Tamio Ikeshoji; Taisuke Ozaki

doi:10.1063/1.3698583

Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods

The Journal of Chemical Physics ◽

10.1063/1.3698583 ◽

2012 ◽

Vol 136 (13) ◽

pp. 134101 ◽

Cited By ~ 22

Author(s):

Tsukuru Ohwaki ◽

Minoru Otani ◽

Tamio Ikeshoji ◽

Taisuke Ozaki

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Large Scale ◽

Electrochemical Systems ◽

First Principles Molecular Dynamics

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Development of Large-scale First-Principles Molecular Dynamics Method for the Study of Structural and Physical Properties of Materials in the Earth's Deep Interior

The Review of High Pressure Science and Technology ◽

10.4131/jshpreview.27.189 ◽

2017 ◽

Vol 27 (3) ◽

pp. 189-197

Author(s):

Tsuyoshi MIYAZAKI

Keyword(s):

Molecular Dynamics ◽

Physical Properties ◽

First Principles ◽

Large Scale ◽

Molecular Dynamics Method ◽

Deep Interior ◽

Properties Of Materials ◽

Dynamics Method ◽

First Principles Molecular Dynamics

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A Scalable $O(N)$ Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

SIAM Journal on Scientific Computing ◽

10.1137/140956476 ◽

2014 ◽

Vol 36 (4) ◽

pp. C353-C375 ◽

Cited By ~ 4

Author(s):

Daniel Osei-Kuffuor ◽

Jean-Luc Fattebert

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Computational challenges of large-scale, long-time, first-principles molecular dynamics

Journal of Physics Conference Series ◽

10.1088/1742-6596/125/1/012058 ◽

2008 ◽

Vol 125 ◽

pp. 012058 ◽

Cited By ~ 13

Author(s):

P R C Kent

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Large Scale ◽

Long Time ◽

First Principles Molecular Dynamics

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Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08569a ◽

2018 ◽

Vol 20 (17) ◽

pp. 11586-11591 ◽

Cited By ~ 6

Author(s):

Tsukuru Ohwaki ◽

Taisuke Ozaki ◽

Yukihiro Okuno ◽

Tamio Ikeshoji ◽

Hideto Imai ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

First Principles ◽

Large Scale ◽

Dynamics Simulation ◽

Charge Transfer Process ◽

Energy Profiles ◽

Process Coupling ◽

Free Energy Profiles ◽

First Principles Molecular Dynamics

We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge transfer process coupling with lithium deposition and desolvation processes.

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Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code

10.2172/883590 ◽

2006 ◽

Cited By ~ 14

Author(s):

F Gygi ◽

E Draeger ◽

B de Supinski ◽

R Yates ◽

F Franchetti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Large-scale first-principles molecular dynamics: moving from terascale to petascale computing

Journal of Physics Conference Series ◽

10.1088/1742-6596/46/1/038 ◽

2006 ◽

Vol 46 ◽

pp. 268-277 ◽

Cited By ~ 10

Author(s):

François Gygi

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Large Scale ◽

Petascale Computing ◽

First Principles Molecular Dynamics

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Large-Scale First-Principles Molecular Dynamics simulations on the BlueGene/L Platform using the Qbox code

ACM/IEEE SC 2005 Conference (SC'05) ◽

10.1109/sc.2005.40 ◽

2005 ◽

Cited By ~ 21

Author(s):

F. Gygi ◽

R.K. Yates ◽

J. Lorenz ◽

E.W. Draeger ◽

F. Franchetti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Large-scale first-principles molecular dynamics simulations: application to the microsolvation of biologically-relevant ions in aqueous clusters

Journal of Physics Conference Series ◽

10.1088/1742-6596/341/1/012010 ◽

2012 ◽

Vol 341 ◽

pp. 012010 ◽

Cited By ~ 1

Author(s):

Chun C Mak ◽

Denise M Koch ◽

Gilles H Peslherbe

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Biologically Relevant ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00606 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5688-5695 ◽

Cited By ~ 7

Author(s):

Jean-Luc Fattebert ◽

Edmond Y. Lau ◽

Brian J. Bennion ◽

Patrick Huang ◽

Felice C. Lightstone

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Large Scale ◽

Dynamics Simulations ◽

Electrostatic Embedding ◽

First Principles Molecular Dynamics

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Practical algorithms to facilitate large-scale first-principles molecular dynamics

Journal of Physics Conference Series ◽

10.1088/1742-6596/180/1/012074 ◽

2009 ◽

Vol 180 ◽

pp. 012074 ◽

Cited By ~ 3

Author(s):

François Gygi ◽

Ivan Duchemin ◽

Davide Donadio ◽

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Large Scale ◽

Practical Algorithms ◽

First Principles Molecular Dynamics

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