Related papers: Electrostatics in semiconducting devices I : The P…
Semiconductor components based on silicon carbide (SiC) are a key component for high-power electronics. Their behavior is determined by the interplay of charges and electric fields, which is typically described by modeling and simulations…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
This paper is devoted to the analysis of the divergence of the electron self-energy in classical electrodynamics. To do so, we appeal to the theory of distributions and a method for obtaining corresponding extensions. At first sight,…
In this work, we present an explanation of the electric charge quantization based on a semi-classical model of electrostatic fields. We claim that in electrostatics, an electric charge must be equal to a rational multiple of the elementary…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic charged systems. To this end we construct an optimal influence…
The infrastructure development of electric vehicle charging stations (EVCS) is critical to the integration of electrical vehicles (EVs) into transportation systems, which requires significant investment and has long-term impact on the…
The Energy Conserving semi-implicit method (ECsim), presented by Lapenta in 2017, is a Particle in Cell (PIC) algorithm for the simulation of plasmas. Energy conservation is achieved within a semi-implicit formulation that does not require…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge distribution in the presence of an external electrostatic…
A physical model is presented for a semiconductor electrode of a photoelectrochemical (PEC) cell, accounting for the potential drop in the Helmholtz layer. Hence both band edge pinning and unpinning are naturally included in our…
Capacitors are ubiquitous in electronic and electrical devices. In this article, we study -- both theoretically and experimentally -- the charging and discharging of capacitors using active control of a voltage source. The energy of these…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
Characterizing long-range electric fields and built-in potentials in functional materials at nano- to micrometer scales is of supreme importance for optimizing devices. E.g., the functionality of semiconductor heterostructures or battery…
This paper presents an experimental investigation into the energy partitioning of quasi-static electrostatic discharge (ESD) events in air, a scenario in which the discharge occurs across a gap length that can be considered fixed. We…
Assessing small-signal stability of power systems composed of thousands of interacting generators is a computationally challenging task. To reduce the computational burden, this paper introduces a novel condition to assess and certify…