We rigorously investigate the quantum non-Markovian dissipative dynamics of a system coupled to a harmonic-oscillator bath by deriving hierarchical Schrödinger equations of motion (HSEOM) and studying their dynamics. The HSEOM are the equations for wave functions derived on the basis of the Feynman-Vernon influence functional formalism for the density operator, q|ρ(t)|q , where q| and |q are the left-and right-hand elements. The time evolution of q| is computed from time 0 to t, and, subsequently, the time evolution of |q is computed from time t to 0 along a contour in the complex time plane. By appropriately choosing functions for the bath correlation function and the spectral density, we can take advantage of an HSEOM method to carry out simulations without the need for a great amount of computational memory. As a demonstration, quantum annealing simulation for a ferromagnetic p-spin model is studied.

We investigate the optical response of a charge-transfer complex in a condensed phase driven by an external laser field. Our model includes an instantaneous short-range Coulomb interaction and a local optical vibrational mode described by the Holstein–Hubbard (HH) model. Although characterization of the HH model for a bulk system has typically been conducted using a complex phase diagram, this approach is not sufficient for investigations of dynamical behavior at finite temperature, in particular for studies of nonlinear optical properties, where the time irreversibility of the dynamics that arises from the environment becomes significant. We therefore include heat baths with infinite heat capacity in the model to introduce thermal effects characterized by fluctuation and dissipation to the system dynamics. By reducing the number of degrees of freedom of the heat baths, we derive numerically “exact” hierarchical equations of motion for the reduced density matrix of the HH system. As demonstrations, we calculate the optical response of the system in two- and four-site cases under external electric fields. The results indicate that the effective strength of the system–bath coupling becomes large as the number of sites increases. Excitation of electrons promotes the conductivity when the Coulomb repulsion is equivalent to or dominates the electron–phonon coupling, whereas excitation of optical vibrations always suppresses the conductivity.

Complex environments, such as molecular matrices and biological material, play a fundamental role in many important dynamic processes in condensed phases. Because it is extremely difficult to conduct full quantum dynamics simulations on such environments due to their many degrees of freedom, here, we treat in detail the environment only around the main system of interest (the subenvironment), while the other degrees of freedom needed to maintain the equilibrium temperature are described by a simple harmonic bath, which we call a quantum thermostat. The noise generated by the subenvironment is spatially non-local and non-Gaussian and cannot be characterized by the fluctuation–dissipation theorem. We describe this model by simulating the dynamics of a two-level system (TLS) that interacts with a subenvironment consisting of a one-dimensional XXZ spin chain. The hierarchical Schrödinger equations of motion are employed to describe the quantum thermostat, allowing for time-irreversible simulations of the dynamics at arbitrary temperature. To see the effects of a quantum phase transition of the subenvironment, we investigate the decoherence and relaxation processes of the TLS at zero and finite temperatures for various values of the spin anisotropy. We observed the decoherence of the TLS at finite temperature even when the anisotropy of the XXZ model is enormous. We also found that the population-relaxation dynamics of the TLS changed in a complex manner with the change in the anisotropy and the ferromagnetic or antiferromagnetic orders of spins.