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

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

We derive the L-mean-field Ehrenfest (MFE) method to incorporate Lindblad jump operator
dynamics into the MFE approach. We map the density matrix evolution of Lindblad dynamics …

We develop a nonadiabatic dynamics propagation scheme that allows interfacing diabatic
quantum dynamics methods with commonly used adiabatic electronic structure calculations …

Accurate modelling of nonadiabatic transitions and electron–phonon interactions in
extended systems is essential for understanding the charge and energy transfer in …

Nonadiabatic excited state molecular dynamics underpin many photophysical and
photochemical phenomena, such as exciton dynamics, and charge separation and …

Artificial photosynthesis is an attractive strategy for converting solar energy into fuels, largely
because the Earth receives enough solar energy in one hour to meet humanity's energy …

Dye-sensitized solar cells and dye-sensitized photoelectrochemical cells have attracted
much interest in recent years for solar energy conversion. More effort is still required to …

We present an implementation of a time-dependent semiempirical method (INDO/S) in
NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of …

The dynamics of photoinduced charge generation is studied for donor–acceptor (D–A)
organic interfaces, with focus on the interplay of quantum dynamics, decoherence effects …