Related papers: Electron Transfer Methods in Open Systems
This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
A recently proposed analytical solution for the equations of motion of the one-body Green function of the double quantum dot is extended to the out-of-equilibrium situation. By solving a linear system for the density correlators, not only…
A universal scheme is introduced to speed up the dynamics of a driven open quantum system along a prescribed trajectory of interest. This framework generalizes counterdiabatic driving to open quantum processes. Shortcuts to adiabaticity…
Based on the nonequilibrium Green's function technique, a unified theory is developed that covers quantum transport and quantum diffusion in bulk semiconductors on the same footing. This approach, which is applicable to transport via…
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the canonical reaction coordinate -- the vertical energy gap. For these calculations, electron transfer is typically…
We suggest a generalisation of the expression of the nonequilibrium density matrix obtained by Hershfield's method for the cases where both heat and charge steady state currents are present in a quantum open system. The finite-size quantum…
We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
We present an introduction to the theory of open extended quantum systems. We begin with a microscopic derivation of the so-called Lindblad equation followed by a more abstract approach. Next, we introduce collision models, a versatile…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theory. This expression can be used to estimate the heat…
We propose a Schr\"odinger equation of arbitrary order for modeling charge transport in semiconductors operating in the ballistic regime. This formulation incorporates non-parabolic effects through the Kane dispersion relation, thereby…
The motion of electrons under homogeneously applied electric fields in low-dimensional systems with non-zero off-diagonal effective mass (ODEM) is studied. The equation describing the time evolution of a probability coefficient of finding…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through an interacting…
State-of-the-art approaches to extract transport coefficients of many-body quantum systems broadly fall into two categories: (i) they target the linear-response regime in terms of equilibrium correlation functions of the closed system; or…
A general theoretical approach to study the quantum kinetics in a system coupled to a bath is proposed. Starting with the microscopic interaction, a Lindblad master equation is established, which goes beyond the common secular…
On the basis of spin and pairing fluctuation-exchange approximation, we study the superconductivity in quasi-two-dimensional Hubbard model. The integral equations for the Green's function are self-consistently solved by numerical…
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…
Charge transport processes in disordered complex media are accompanied by anomalously slow relaxation for which usually a broad distribution of relaxation times is adopted. To account for those properties of the environment, a standard…