Peter J. Rossky

TL;DR: Frequency space analysis reveals that RPMD exhibits a broad high-frequency tail similar to that from quantum mode coupling theory and numerical analytic continuation approaches, while FK-LPI provides a somewhat more rapid decay at high frequency than any of these three methods.

TL;DR: In this paper, the authors used quantum molecular dynamics simulations to evaluate the results expected from time-resolved transient optical hole burning experiments and found that a relatively broad hole is created, but that, for ultrashort pump-probe time delays (≤100 fs) and comparably short pulses, the shape is distinctly different from the equilibrium spectrum.

TL;DR: It is found that there is considerable solute electronic reorganization associated with the evolution of solvation in the excited state, and it is suggested that this reorganization may contribute significantly to the early time evolution of transient spectra following photoexcitation.

TL;DR: Results from the first nonadiabatic (NA), nonequilibrium mixed quantum-classical molecular dynamics simulations of pi-stacked oligophenylvinylene (OPV) chains with a quantum electronic Hamiltonian (Pariser-Parr-Pople with excited states given by configuration interaction) that goes beyond the tight-binding approximation are presented.

TL;DR: It is shown that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used, and for small momentum transfers, it is shown it provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that Fk-Q CW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.