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

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

The trajectory surface hopping (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …

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

A new algorithm for the computation of the overlap between many-electron wave functions is
described. This algorithm allows for the extensive use of recurring intermediates and thus …

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 …

In this work, the advantages of a locally diabatic propagation of the electronic wave function
in surface hopping dynamics proceeding on adiabatic surfaces are presented providing very …

Semiclassical simulations of spectrum and dynamics of complex molecules require
statistical sampling of coordinates and momenta. The effects of using thermal and quantum …

Biochemical reactions are subject to the particular environmental conditions of planet earth,
including solar irradiation. How DNA responds to radiation is relevant to human health …