Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees 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 …

We present a nonadiabatic classical-trajectory approach that offers the best of both worlds
between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics …

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of
molecules and their reactivity, partly because it introduces a somewhat simplified …

Often quantum systems are not isolated and interactions with their environments must be
taken into account. In such open quantum systems these environmental interactions can …

It is well-known that fewest-switches surface hopping (FSSH) fails to correctly capture the
quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as …

The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic
quantum dynamics based on surface hopping type trajectories. However, in practice the …

The evolution of a mixed quantum-classical system is expressed in the mapping formalism
where discrete quantum states are mapped onto oscillator states, resulting in a phase space …

A new semiclassical “divide-and-conquer” method is presented with the aim of
demonstrating that quantum dynamics simulations of high dimensional molecular systems …

A new approximate solution to the quantum-classical Liouville equation is derived starting
from the formal solution of this equation in forward-backward form. The time evolution of a …