The trajectory surface hopping (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …

We reconsider recent methods by which direct dynamics calculations of electronically
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …

The branching classical trajectory method for inelastic atomic collision processes is
proposed. The approach is based on two features:(i) branching of a classical trajectory in a …

The usage of time-derivative non-adiabatic coupling terms and partially coupled time-
dependent equations are investigated to accelerate non-adiabatic dynamics simulations at …

Mixed quantum–classical nonadiabatic dynamics is a widely used approach to simulate
molecular dynamics involving multiple electronic states. There are two main categories of …

A class of surface hopping algorithms is studied comparing two recent Landau–Zener (LZ)
formulas for the probability of nonadiabatic transitions. One of the formulas requires a …

The Landau–Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the
nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground …

Rate constants for the electronic quenching reaction N (2D)+ N2→ N (4S)+ N2 are
calculated for temperatures over the range of 240≤ T/K≤ 1000 using an accurate set of …

State-of-the-art ab initio techniques have been applied to compute the potential energy
surface for the lithium atom interacting with the lithium hydride molecule in the Born …

A trajectory surface hopping algorithm is proposed, which stems from a mathematically
rigorous analysis of propagation through conical intersections of potential energy surfaces …