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

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

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 …

Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

We show that machine learning (ML) can be used to accurately reproduce nonadiabatic
excited-state dynamics with decoherence-corrected fewest switches surface hopping in a 1 …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

Marcus theory has been successfully applied to molecular design for organic
semiconductors with the aid of quantum chemistry calculations for the molecular parameters …

We propose and implement a highly efficient augmented surface hopping algorithm that (i)
can be used for large simulations (with many nuclei and many electronic states) and (ii) …

The review describes recent method developments toward application of the trajectory
surface hopping approach for nonadiabatic dynamics simulations of extended systems. Due …

Surface hopping simulations have achieved great success in many different fields, but their
reliability has long been limited by the overcoherence problem. We here present a general …