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Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines.
Weile Jia
Jiyun Fu
Zongyan Cao
Long Wang
Xuebin Chi
Weiguo Gao
Lin-Wang Wang
Published in:
J. Comput. Phys. (2013)
Keyphrases
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molecular dynamics
three dimensional
scientific data
markov random field
parallel computing
high performance computing
data mining
load balancing
resource management
protein folding