2 papers
physics.chem-ph2025
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, JiÅà JanoÅ¡ +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
physics.chem-ph2025
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…