Conspectus First-principles molecular dynamics (FPMD) and its quantum mechanical-
molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time …

We present a slightly improved version of our augmented fewest switches surface hop**
(A-FSSH) algorithm and apply it to the calculation of transition rates between diabatic …

A review of direct dynamics methods is given, focusing on their application to non-adiabatic
photochemistry–ie systems in which a conical intersection plays an important role. Direct …

The advent of attosecond techniques opens up the possibility to observe experimentally
electron dynamics following ionization of molecules. Theoretical studies of pure electron …

We evaluate the accuracy of Tully's surface hop** algorithm for the spin-boson model for
the case of a small diabatic coupling parameter (V). We calculate the transition rates …

The development of analytic-gradient methodology for excited states within conventional
time-dependent density-functional theory (TDDFT) would seem to offer a relatively …

We simulate semiclassically angular momentum transfer for a molecular system subject to a
circularly polarized light (CPL) field either moving along a single Born–Oppenheimer (BO) …

The influence of static and dynamic torsional disorder on the kinetics of charge transfer (CT)
in donor-bridge-acceptor (DBA) systems has been investigated theoretically using a simple …

In large molecules, the electronic ground‐state and the first excited state are degenerate in
many nuclear configurations. At these configurations, termed conical intersections …

The purpose of this contribution is the description of the progress in theoretical
investigations on electronically excited states in connection with photodynamical simulations …