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DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B).
Alexander Humeniuk
Roland Mitric
Published in:
Comput. Phys. Commun. (2017)
Keyphrases
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software package
long range
molecular dynamics simulations
molecular dynamics
short range
open source
user friendly
software packages
conditional random fields
long range correlations
scientific data
machine learning
case study
natural language
computing systems
long range interactions