Alexey V. Akimov

Active-Space Selection in Nonadiabatic Dynamics Simulations of Dense Manifolds of Excited States: When Local Diabatization Needs Great Care

Abstract Local diabatization (LD) propagates electronic amplitudes using time overlaps of adiabatic states and is robust to wave function phase arbitrariness, root character transport, and rotations within near-degenerate manifolds. However, when truncated dynamical bases are not...