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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations.
Gaigong Zhang
Lin Lin
Wei Hu
Chao Yang
John E. Pask
Published in:
J. Comput. Phys. (2017)
Keyphrases
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molecular dynamics
databases
database systems
high performance computing