The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

We present a current, up-to-date review of the surface hopping methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …

Conspectus Rapid, far-from-equilibrium processes involving excitation of electronic,
vibrational, spin, photon, topological, and other degrees of freedom form the basis of modern …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

In this paper the authors address the problem of internal consistency in trajectory surface
hopping methods, ie, the requirement that the fraction of trajectories running on each …

We present a unified derivation of the mean-field (Ehrenfest) and surface-hopping
approaches to mixed quantum–classical dynamics that elucidates the underlying …

Mixed quantum-classical equations of motion are derived for a quantum subsystem of light
(mass m) particles coupled to a classical bath of massive (mass M) particles. The equation of …