Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

Developed 25 years ago, Tully's fewest switches surface hop** (FSSH) has proven to be
the most popular approach for simulating quantum-classical dynamics in a broad variety of …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

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

In this paper the authors address the problem of internal consistency in trajectory surface
hop** methods, ie, the requirement that the fraction of trajectories running on each …

In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hop** framework. While kee** the …

This review describes recent research into the properties of the chromophore-TiO2 interface
that forms the basis for photoinduced charge separation in dye-sensitized semiconductor …

We present the asymptotic transitions from microscopic to macroscopic physics, their
computational challenges and the asymptotic-preserving (AP) strategies to compute …