More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with ...
In recent years, Non-adiabatic molecular dynamics (NAMD) has achieved remarkable success in revealing the ultrafast microscopic mechanism of excited state dynamics in complex systems where electronic ...
Computational techniques are invaluable for exploring complex configurational and compositional spaces of molecular and material systems. The accuracy and efficiency, however, depend on the chosen ...
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