Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states

Abstract

Note: This paper is part of a JCP Special Topic on Dynamics of Open Quantum Systems.

Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach

“…In our simulations, the quantum superposition sampling [45] is used to obtain the amplitudes of the diabatic states A uk , and the phonon displacements z uq (both the real and the imaginary part) are sampled from a uniformly distributed noise within the range [−δ, δ]…”

Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives

“…244 The multiconfigurational Ehrenfest (MCE) method 22 is another Gaussian-based QD approach, which uses Ehrenfest rather than classical or variational trajectories. It is able to treat system-bath problems, 245 and has been paired with electronic structure theory for on-thefly computations. 246,247 However, similar to DD-vMCG, only gas phase applications have been studied at present, 248,249 although in principle it could be combined with QM/MM to incorporate solvent effects, similar to AIMS.…”

Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method

“…The initial state of system is prepared to have one exciton on a single site i, and phonon modes are initially in the vacuum state, i.e., is added to phonon displacements (both the real and imaginary part), and the quantum superposition sampling [41] is then used to determine the exciton amplitudes.…”