相关论文: Electron transfer in the nonadiabatic regime: Cros…
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
We study the transfer of heat in the non-equilibrium spin-boson model with an Ohmic dissipation. In the non-adiabatic limit we derive a formula for the thermal conductance based on a rate equation formalism at the level of the…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
Using detailed balance and scaling properties of integrals that appear in the Coulomb gas reformulation of quantum impurity problems, we establish exact relations between the nonequilibrium transfer rates of the boundary sine-Gordon and the…
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…
In this work, we revisit the electron transfer rate theory, with particular interests in the distinct quantum solvation effect, and the characterizations of adiabatic/nonadiabatic and Markovian/non-Markovian rate processes. We first present…
We investigate the microscopic mechanism of quantum energy transfer in the nonequilibrium spin-boson model. By developing a nonequilibrium polaron-transformed Redfield equation based on fluctuation decoupling, we dissect the energy transfer…
Electron transfer coupled to a collective vibronic degree of freedom is studied in strongly condensed phase and at lower temperatures where quantum fluctuations are essential. Based on an exact representation of the reduced density matrix…
We investigate the influence of dissipation on one- and two-qubit rotations in coupled semiconductor quantum dots, using a (pseudo) spin-boson model with adiabatically varying parameters. For weak dissipation, we solve a master equation,…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We investigate a mechanism for extracting heat from metallic conductors based on the energy-selective transmission of electrons through a spatially asymmetric resonant structure subject to ac driving. This quantum refrigerator can operate…
We provide a general formula of quantum transfer that includes the non-adiabatic effect under periodic environmental modulation by using full counting statistics in Hilbert-Schmidt space. Applying the formula to an anharmonic junction model…
We clarify the role of non-adiabatic effects in a quantum pumping for a spin-boson system. When we sinusoidally control the temperatures of two reservoirs with \pi/2 phase difference, we find that the pumping current strongly depends on the…
We propose a nonequilibrium variational polaron transformation, based on an ansatz for nonequilibrium steady state (NESS) with an effective temperature, to study quantum heat transport at the nanoscale. By combining the variational polaron…
We introduce a mathematically rigorous analysis of a generalized spin-boson system for the treatment of a donor-acceptor (reactant-product) quantum system coupled to a thermal quantum noise. The donor/acceptor probability dynamics describes…
We derive an explict bias dependent expression for electron transfer reaction rate from a solvated redox to a electrode through a bridged molecule of arbitrary length. The interaction of the solvated redox with the solvent is modelled as a…
We have reexamined the thermally induced Co(NH_3)_6^{2+/3+} [Co(II/III)] redox reaction using the first principles density-functional-theory method, semiclassical Marcus theory, and known charge transfer parameters. We confirm a previously…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…