Related papers: Time-dependent electron transfer and energy dissip…
We investigate an energy flow in an extended Holstein model describing electron systems coupled to hot-phonons and heat-bath phonons. To analyze the relaxation process after the photo-excitation of electrons, we employ the nonequilibrium…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
A recently developed Shastry's formalism for energy transport is used to analyze the temporal and spatial behaviors of the energy and heat transport in metals under delta function excitation at the surface. Comparison with Cattaneo's model…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead, in time-dependent density functional theory. Based on this system, we develop a…
We derive formal expressions of time-dependent energy and heat currents through a nanoscopic device using the Keldysh nonequilibrium Green function technique. Numerical results are reported for a metal/dot/metal junction where the dot level…
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 have considered the nonlinear response of mesoscopic systems of non-interacting electrons to the time-dependent external field. In this consideration the inelastic processes have been neglected and the electron thermalization occurs due…
We study resonant energy transfer in a one-dimensional chain of two to five atoms by analyzing time-dependent probabilities as function of their interatomic distances. The dynamics of the system are first investigated by including the…
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…
Heat dissipation is ubiquitous in living systems, which constantly convert distinct forms of energy into each other. The transport of thermal energy in liquids and even within proteins is well understood but kinetic energy transfer across a…
We study the energy-transfer rate for electrons in a double-quantum-well structure, where the layers are coupled through screened Coulomb interactions. The energy-transfer rate between the layers (similar to the Coulomb drag effect in which…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
We explore electron transport properties in a quantum wire attached to two metallic electrodes. A simple tight-binding model is used to describe the system and the coupling of the wire to the electrodes (source and drain) is treated through…
We study the distance dependence of the rate of electronic excitation energy transfer from a dye molecule to a metal nanoparticle. Using the spherical jellium model, we evaluate the rates corresponding to the excitation of l = 1, 2, and 3…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
Understanding the microscopic spatio-temporal dynamics of nonequilibrium charge carriers in heterosystems promises optimization of process and device design towards desired energy transfer. Hot electron transport is governed by scattering…
We investigate theoretically the simultaneous tunneling of two electrons from a superconductor into a normal metal at low temperatures and voltages. Such an emission process is shown to be equivalent to the Andreev reflection of an incident…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…