Related papers: An Empirical Charge Transfer Potential with Correc…
The two-band Hubbard model is used to analyze a possibility of a non-uniform charge distribution in a strongly correlated electron system with two types of charge carriers. It is demonstrated that in the limit of strong on-site Coulomb…
We have developed and applied a mobility edge model that takes into account drift and diffusion currents to characterize the space charge limited current in organic semiconductors. The numerical solution of the drift-diffusion equation…
Recent studies have shown that the aggregated dynamic flexibility of an ensemble of thermostatic loads can be modeled in the form of a virtual battery. The existing methods for computing the virtual battery parameters require the knowledge…
We present a systematic analysis and classification of several models of quantum batteries involving different combinations of two level systems and quantum harmonic oscillators. In particular, we study energy transfer processes from a…
Excited-state charge-transfer complexes (exciplexes) have been actively exploited in organic optoelectronic devices to improve performance; however, diffusion of exciplexes has not been actively studied despite its influence on performance…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…
The principle of maximum entropy (MaxEnt) applies to the canonical ensemble related to the number of particles, known as the $\mathcal{N}$-ensemble. This concept pertains to physical domains (or basins) that are treated as open systems…
We study the real-time and real-space dynamics of charge in the one-dimensional Hubbard model in the limit of high temperatures. To this end, we prepare pure initial states with sharply peaked density profiles and calculate the time…
The time-development of photoexcitations in molecular aggregates exhibits specific dynamics of electronic states and vibrational wavefunction. We discuss the dynamical formation of entanglement between electronic and vibrational degrees of…
The main objective of this paper is to design electric vehicle (EV) charging policies which minimize the impact of charging on the electricity distribution network (DN). More precisely, the considered cost function results from a linear…
The potential of distributed energy resources in providing grid services can be maximized with the recent advancements in demand side control. Effective utilization of this control strategy requires the knowledge of aggregate flexibility of…
Consider the electric field E about an electron. Its source has been thought a substance called charge, enclosed within a small volume that defines the size of the electron. Scattering experiments find no size at all. Charge is useful, but…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
In the present work we study the well-known Two Capacitor Problem from a new perspective. Although this problem has been thoroughly investigated, as far as we know there are no studies of the thermodynamic aspects of the discharge process.…
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…
Electron transfer processes in Debye solvents are studied using a spectral analysis method recently proposed. Spectral structure of a nonadiabatic two-state diffusion equation is investigated to reveal various kinetic regimes characterized…
We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonant field that transfers one fermion from one site to the…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…