Related papers: Electron charge dynamics and charge separation: A …
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
Many of the quantities of interest at the precision frontier in particle physics require a good understanding of the strong interaction at low energies. The present talk reviews the theoretical framework used in this context. In particular,…
The electron kinetics in moving and standing striations in direct current and radio-frequency discharges is studied. The discharge current is such that the thermalizing electron-electron collisions are negligible and the hydrodynamic…
We study the role of the $\Delta$-isobar current on the response functions for high energy inclusive quasielastic electron scattering from nuclei. We consider a general Lagrangian which is compatible with contact invariance and perform a…
In the talk, I briefly demonstrate the quantum theory for mesoscopic electric circuits and its applications. In the theory, the importance of the charge discreteness in a mesoscopic electric circuit is addressed. As a result, a new kind of…
A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
The differential relation between the energy and electric charge of a dyon is derived. The relation expresses the derivative of the energy with respect to the electric charge in terms of the boundary value for the temporal component of the…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Photo-induced charge separation in nanowires or molecular wires had been studied in previous experiments and simulations. Most researches deal with the carrier diffusions with the classical phenomenological models, or the static energy…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
The inclusive electromagnetic responses in the quasi-elastic region are calculated with a model which considers the terms of the cluster expansion containinga single correlation line. The validity of this model is studied by comparing, in…
Studies on nanoscale materials merit careful development of an electrostatics model concerning discrete point charges within dielectrics. The discrete charge dielectric model treats three unique interaction types derived from an external…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
A nonlinear description of the interaction of charged particles penetrating a solid has become of basic importance in the interpretation of a variety of physical phenomena. Here we develop a many-body theoretical approach to the quadratic…
Surface charging is a phenomenon ubiquitously observable in in-situ transmission electron microscopy of non-conducting specimens as a result of electron beam/sample interactions or optical stimuli and often limits the achievable image…