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 …

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

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …

Surface hopping dynamics methods using the coupled cluster to approximated second order
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …

We report the development of programs for on-the-fly surface-hopping dynamics simulations
in the gas and condensed phases on the potential energy surfaces computed by multistate …

We report an implementation of the linear vibronic coupling (LVC) model within the surface
hopping dynamics approach and present utilities for parameterizing this model in a blackbox …