Presentation Information
[1P-49*]Efficient Nonadiabatic Dynamics Simulations for Extended Systems via an Orbital-Based Exact Factorization Framework
*Daeho Han1,2, Seung Kyu Min1,2,3 (1. Ulsan National Institute of Science and Technology , 2. InnoCORE AI-CRED Institute, Korea Advanced Institute of Science and Technology , 3. Center for 2D Quantum Heterostructures, Institute for Basic Science)
Keywords:
nonadiabatic molecular dynamics,exact factorization,real-time time-dependent density functional theory,classical path approximation