Generalized Discrete Truncated Wigner Approximation for Nonadiabtic Quantum-Classical Dynamics

Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is thus desirable to have accurate yet affordable methods for their simulation. Here, we introduce a linearized semiclassical method, the generalized discrete truncated Wigner approximation (GDTWA), which is...