scholarly journals Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics

2016 ◽  
Author(s):  
Hristo Nikolov Djidjev ◽  
Georg Hahn ◽  
Susan M. Mniszewski ◽  
Christian Francisco Negre ◽  
Anders Mauritz Niklasson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graph Partitioning ◽  
Quantum Molecular Dynamics ◽  
Partitioning Methods

scholarly journals Graph Partitioning Methods for Fast Parallel Quantum Molecular Dynamics

2016 ◽  
pp. 42-51 ◽  
Author(s):  
Hristo N. Djidjev ◽  
Georg Hahn ◽  
Susan M. Mniszewski ◽  
Christian F.A. Negre ◽  
Anders M.N. Niklasson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graph Partitioning ◽  
Quantum Molecular Dynamics ◽  
Partitioning Methods

scholarly journals Measurement of the sound velocity of shock compressed water

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hua Shu ◽  
Jiangtao Li ◽  
Yucheng Tu ◽  
Junjian Ye ◽  
Junyue Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Liquid Water ◽  
Diamond Anvil Cell ◽  
Quantum Molecular Dynamics ◽  
Laser Shock ◽  
Diamond Anvil ◽  
Ionization Processes ◽  
Sound Velocities

AbstractThe sound velocities of water in the Hugoniot states are investigated by laser shock compression of precompressed water in a diamond anvil cell. The obtained sound velocities in the off-Hugoniot region of liquid water at precompressed conditions are used to test the predictions of quantum molecular dynamics (QMD) simulations and the SESAME equation-of-state (EOS) library. It is found that the prediction of QMD simulations agrees with the experimental data while the prediction of SESAME EOS library underestimates the sound velocities probably due to its improper accounting for the ionization processes.

scholarly journals Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

2017 ◽  
Vol 39 (6) ◽  
pp. C466-C480 ◽  
Author(s):  
Purnima Ghale ◽  
Matthew P. Kroonblawd ◽  
Sue Mniszewski ◽  
Christian F. A. Negre ◽  
Robert Pavel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Parallel Computation ◽  
Graph Partitioning

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations
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