This paper concerns the representation of angular momentum operators in the Born–
Oppenheimer theory of polyatomic molecules and the various forms of the associated …

Ab initio modeling of conical intersection wave packet dynamics is crucial for various
photochemical, photophysical, and biological processes. However, adiabatic electronic …

We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling
is given by a position-dependent phase, e iWx. We consider both equilibrium and …

Conical intersections (CIs) are ubiquitous in polyatomic molecules and are responsible for a
wide range of phenomena in photochemistry and photophysics. Modeling the conical …

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical
quasi-classical (SQC) approach with the recently suggested molecular Tully models …

The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The
adiabatic representation is appealing since adiabatic states are readily available from …

We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling
is given by a position-dependent phase, exp (iWx). We consider both equilibrium and …

Abstract Where the Born-Oppenheimer Approximation breaks down, systems can best be
understood using exact nonadiabatic eigenfunctions. Exact nonadiabatic eigenstates are …