More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...

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 ...

Machine learning has rapidly advanced the design and discovery of new materials with targeted applications in various systems. First-principles calculations and other computer experiments have been ...