Related papers: Kinetics and thermodynamics of electron transfer i…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
A general nonperturbative theory of the low-energy electron propagator is developed and used to calculate the single-particle density of states in a variety of systems. This method involves the decoupling of the electron-electron…
Understanding compressible turbulence is critical for modeling atmospheric, astrophysical, and engineering flows. However, compressible turbulence poses a more significant challenge than incompressible turbulence. We present a novel…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
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 general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
The non-perturbation theory of electronic dynamic conductivity for open two-barrier resonance tunnel structure is established for the first time within the model of rectangular potentials and different effective masses of electrons in the…
In this paper, we develop a non-perturbation theory for describing decoherence dynamics of electron charges in a double quantum dot gated by electrodes. We extend the Feynman-Vernon influence functional theory to fermionic environments and…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
Non-equilibrium Green's functions provide an efficient way to describe the evolution of the energy-momentum tensor during the early time pre-equilibrium stage of high-energy heavy ion collisions. Besides their practical relevance they also…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…
We propose an alternative theory for the relaxation of density fluctuations in glass-forming fluids. We derive an equation of motion for the density correlation function which is local in time and is similar in spirit to the equation of…
Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and abiological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
It has been shown that both the electron-transfer rate constant of an electrochemical reaction and the conductance quantum are correlated with the concept of quantum capacitance. This simple association between the two separate concepts has…
A novel principle is presented which allows for the proof of bounded weak solutions to a class of physically relevant, strongly coupled parabolic systems exhibiting a formal gradient-flow structure. The main feature of these systems is that…
A simplified transient energy-transport system for semiconductors subject to mixed Dirichlet-Neumann boundary conditions is analyzed. The model is formally derived from the non-isothermal hydrodynamic equations in a particular vanishing…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…