Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

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 …

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …

1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

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