Related papers: Kinetics and thermodynamics of electron transfer i…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
Recently a number of approaches has been developed to connect the microscopic dynamics of particle systems to the macroscopic properties of systems in nonequilibrium stationary states, via the theory of dynamical systems. This way a direct…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
In this study, we advance the understanding of non-equilibrium systems by deriving thermodynamic relations for a heat engine operating under an exponentially decreasing temperature profile. Such thermal configurations closely mimic…
We employ the influence functional technique to trace out the photonic contribution from full quantum electrodynamics. The reduced density matrix propagator for the spinor field is then constructed. We discuss the role of time-dependent…
A generalization of the thermodynamic uncertainty relations is proposed. It is done by introducing of an additional term proportional to the interior energy into the standard thermodynamic uncertainty relation that leads to existence of the…
We generalize the methods used in the theory of correlation dynamics and establish a set of equations of motion for many-body correlation green's functions in the non-relativistic case. These non-linear and coupled equations of motion…
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…
Analytical equations were found for interdigitated electrodes, which considered reversible electrode reactions and pure diffusion within confined spaces. A conformal transformation, obtained by the use of Jacobian elliptic functions, was…
An equation for the reduced density matrix which describes a free particle, that is interacting with a linearly dissipative medium, is derived using the total Hamiltonian, and without resorting to any artificial model. A Master equation is…
We extended the Density Matrix Renormalization Group method to study the real time dynamics of interacting one dimensional spinless Fermi systems by applying the full time evolution operator to an initial state. As an example we describe…
This paper presents a classical thermodynamic calculation of a Greens function that describes the declining rate of entropy growth as protons move under an applied electric field, through an amorphous SiO$_2$ layer in a MOS field-effect…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
The approach to a substantiation of thermodynamics is offered. A conservative system of interacting elements, which is not in equilibrium, is used as a model. This system is then split into small subsystems that are accepted as being in…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Understanding how the dynamics of a given quantum system with many degrees of freedom is altered by the presence of a generic perturbation is a notoriously difficult question. Recent works predict that, in the overwhelming majority of…
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
We derive some fluid-dynamic models for electron transport near a Dirac point in graphene. We start from a kinetic model constituted by a set of spinorial Wigner equations, we make suitable scalings (hydrodynamic or diffusive) of the model…