Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization,
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …

Ultrafast, multi-dimensional spectroscopic measurements of photosynthetic light-harvesting
complexes have revealed quantum coherences with timescales comparable to those of …

This roadmap article highlights recent advances, challenges and future prospects in studies
of the dynamics of molecules and clusters in the gas phase. It comprises nineteen …

We introduce several technical and analytical extensions to our recent state-averaged
orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Yalouz et al …

The explicit real-time propagation approach for time-dependent density functional theory
(RT-TDDFT) has increasingly become a popular first-principles computational method for …

Real-time time-dependent density functional theory, in conjunction with the Ehrenfest
molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast …

We use the nonequilibrium Green function (NEGF) method to perform real-time simulations
of the ultrafast electron dynamics of photoexcited donor–C60 complexes modeled by a …

The early-stage density oscillations of the electronic charge in molecules irradiated by an
attosecond XUV pulse takes place on femto-or subfemtosecond time scales. This ultrafast …

Among polycyclic aromatic hydrocarbons, pyrene is widely used as an optical probe thanks
to its peculiar ultraviolet absorption and infrared emission features. Interestingly, this …

The ultrafast dynamics of charge carriers in organic donor–acceptor interfaces are of primary
importance to understanding the fundamental properties of these systems. In this work, we …