Related papers: Time-dependent electron transfer and energy dissip…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
The dissipative curve-crossing problem provides a paradigm for electron-transfer (ET) processes in condensed media. It establishes the simplest conceptual test bed to study the influence of the medium's dynamics on ET kinetics both on the…
We present results on the rates of interlayer energy transfer between excitons in two-dimensional transition metal dichalcogenides (TMDs). We consider both radiative (mediated by real photons) and non-radiative (mediated by virtual photons)…
We study the strong correlation effects in the vicinity of the Mott metal-insulator transition using coupled clean or disordered Hubbard chains with a infinitely large coordinate number $D_{\perp}\to\infty$ in the direction perpendicular to…
We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…
We examine electron-electron mediated relaxation following excitation of a correlated system by an ultrafast electric field pump pulse. The results reveal a dichotomy in the temporal evolution as one tunes through a Mott metal-to-insulator…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
Electronic and thermal transport properties in two-dimensional (2D) semiconductors have been extensively investigated due to their potential to miniaturize transistors. Microscopically, electron-phonon interactions are considered the…
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid and water molecules bound to the metal. This process is a rare…
So far, the efficiency of thermoelectric energy conversion remains low compared to traditional technologies, such as coal or nuclear. This low efficiency can be explained by connecting the thermoelastic properties of the electronic working…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
The excitation of the electronic system induced by the adsorption of a hydrogen atom on the (111) surfaces of copper and silver is investigated using the time-dependent, mean-field Newns-Anderson model. Parameters for the model are obtained…
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…
Transition metals with their densely confined and strongly coupled valence electrons are key constituents of many materials with unconventional properties, such as high-Tc superconductors, Mott insulators and transition-metal…
We present a theoretical treatment of energy transfer in a molecular motor described in terms of overdamped Brownian motion on a multidimensional tilted periodic potential. The tilt acts as a thermodynamic force driving the system out of…
We perform a suite of two- and three-dimensional magnetohydrodynamic (MHD) simulations with the Athena code of the non-driven Kelvin-Helmholtz instability in the subsonic, weak magnetic field limit. Focusing the analysis on the non-linear…
We study the dependence of the heat transfer between two semi-infinite solids on the dielectric properties of the bodies. We show that the heat transfer at short separation between the solids may increase by many order of magnitude when the…
We obtain, using semi-analytical transfer operator techniques, the Edwards thermodynamics of a one-dimensional model of blocks connected by harmonic springs and subjected to dry friction. The theory is able to reproduce the linear…