Related papers: A model for dynamical solvent control of molecular…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…
Understanding the current-induced vibrational dynamics in molecular nanojunctions is critical for gaining insight into the stability of such systems. While it is well known that Joule heating at higher bias voltages plays an important role…
The transport properties of a metal core/semiconductor shell quantum dot molecule (QDM) embedded in a matrix connected to metallic electrodes are theoretically studied in the framework of Keldysh Green function technique. The effects of the…
We propose an analytical method for understanding the problem of multi-channel electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of one donor and several acceptor potentials. The…
In this work we present a numerical method to solve the set of Dyson-like equations arising the context of non-equilibrium Green's functions. The technique is based on the self-consistent solution of the Dyson equations for the interacting…
Starting from the quasiclassical equations for non-equilibrium Green's functions we derive a simple kinetic equation that governs ac Josephson effect in a superconducting quantum point contact at small bias voltages. In contrast to existing…
Semiconductor-superconductor hybrid systems provide a promising platform for hosting unpaired Majorana fermions towards the realisation of fault-tolerant topological quantum computing. In this study, we employ the Keldysh Non-Equilibrium…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
Unlike macroscopic engines, the molecular machinery of living cells is strongly affected by fluctuations. Stochastic Thermodynamics uses Markovian jump processes to model the random transitions between the chemical and configurational…
In this work, we have investigated conduction through an artificial molecule comprising two coupled quantum dots. The question addressed is the role of inter-dot coupling on electronic transport. We find that the current through the…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…
We discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in the form convenient for implementation of Green function techniques, and their expressions in terms of…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We propose a model for a molecular motor in a molecular electronic junction driven by a natural manifestation of Landauer's blowtorch effect. The effect emerges via the interplay of the electronic friction and diffusion coefficients, each…
Bosonization technique for one-dimensional fermions out of equilibrium is developed in the framework of the Keldysh action formalism. We first demonstrate how this approach is implemented for free fermions and for the problem of…
The extraordinary quantum properties of nonequilibrium systems governed by dissipative dynamics have become a focal point in contemporary scientific inquiry. The Nonequilibrium Green's Functions (NEGF) theory provides a versatile method for…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M.…
This introduction to Green's functions is based on their role as kernels of differential equations. The procedures to construct solutions to a differential equation with an external source or with an inhomogeneity term are put together to…