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The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Decoherence of a central spin coupled to an interacting spin bath via inhomogeneous Heisenberg coupling is studied by two different approaches, namely an exact equations of motion (EOMs) method and a Chebyshev expansion technique (CET). By…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
This thesis deals with the study of dynamical properties of out-of-equilibrium quantum systems. We introduce in particular a general class of Spin-Boson models, which describe for example light-matter interaction or dissipative phenomena.…
Decoherence of a localized electron spin in a solid state material (the ``central spin'' problem) at low temperature is believed to be dominated by interactions with nuclear spins in the lattice. This decoherence is partially suppressed…
The spin-boson (SB) model is a standard prototype for quantum dissipation, which we generalize in this work, to explore the dissipative effects on a one-dimensional spin-orbit (SO) coupled particle in the presence of a sub-ohmic bath. We…
Transfer and decay dynamics of an exciton coupled to a polarization vibration in a dimer is investigated in a mixed quantum-classical picture with the exciton decay incorporated by a sink site. Using a separation of time scales, it is…
In this work we construct a novel dissipaton-equation-of-motion (DEOM) theory in quadratic bath coupling environment, based an extended algebraic statistical quasi-particle approach. To validate the new ingredient of the underlying…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We investigate non-equilibrium two-electron transfer in a model redox system represented by a two-site extended Hubbard model and embedded in a dissipative environment. The influence of the electron-electron interactions and the coupling to…
Recent experiments have demonstrated that vibrational strong coupling (VSC) between molecular vibrations and the optical cavity field can modify vibrational energy transfer (VET) processes in molecular systems. However, the underlying…
The nuclear spin bath (NSB) dynamics and its quantum control are of importance for the storage and processing of quantum information within a semiconductor environment. In the presence of a carrier spin, primarily it is the hyperfine…
The roles of the vibration motions played in the excitation energy transfer process are studied. It is found that a strong coherent transfer in the hybrid system emerges when the detuning between the donor and the acceptor equals the…
The work is devoted to the investigation of the influence of a heat bath on the physical processes in a quantum system. We use the density matrix theory as one of the most powerfool tool for investigation of quantum relaxation. In the…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
This work presents a unified dissipaton-equation-of-motion (DEOM) theory and its evaluations on the Helmholtz free energy change due to the isotherm mixing of two isolated subsystems. One is a local impurity and another is a nonlocal…
We report an anomalous decoherence phenomenon of a quantum dissipative system in the framework of a stochastic decoupling scheme along with a hierarchical equations-of-motion formalism without the usual Born-Markov or weak coupling…
We consider a generalization of the spin-boson model in which two different two-level systems are coupled to an oscillator, under conditions where the oscillator energy is much less than the two-level system energies, and where the…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
The spin-boson model, describing a two-level system strongly coupled to a bosonic bath, is extensively studied as a paradigmatic dissipative quantum system, exhibiting rich dynamical behavior and even a localization transition in the strong…