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Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso.
Valentin V. Karasiev
Travis Sjostrom
Samuel B. Trickey
Published in:
Comput. Phys. Commun. (2014)
Keyphrases
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molecular dynamics
scientific data
molecular dynamics simulations
high performance computing
discrete fourier transform
frequency domain
protein folding
fluid flow
computer vision
data analysis
response time
data processing
numerical simulations
heat transfer