Related papers: Subtleties on energy calculations in the image met…
For several configurations of charges in the presence of conductors, the method of images permits us to obtain some observables associated with such a configuration by replacing the conductors with some image charges. However, simple…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces their accuracy and reproducibility. In this work, we highlight…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
This document attempts to clarify potential confusion regarding electrostatics calculations, specifically in the context of biomolecular structure and specifically as regards the units typically used to contour/visualize isopotential…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
This work revisits the classical concept of electric energy and suggests that the common definition is likely to generate large errors when dealing with nanostructures. For instance, deriving the electrostatic energy in semiconductors using…
An implicit method for radiative transfer in SPH is described. The diffusion approximation is used, and the hydrodynamic calculations are performed by a fully three--dimensional SPH code. Instead of the energy equation of state for an ideal…
The method of image charges is a powerful and elegant technique in electrostatics, commonly used to determine the electric field generated by point charges near conductors of various shapes. While standard problems focus on single charges…
Electromagnetic waves propagate with the speed of light. The reason is that electrostatic fields as well as magnetic fields propagate with this speed. Both types of objects, waves as well as static fields contain and transport energy.…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Calculating an exact self energy for ab initio transport calculations relevant to ``Molecular Electronics'' can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport…
We use a simple electrostatic treatment to model recent experiments on quantum Hall systems, in which charging of localised states by addition of integer or fractionally-charged quasiparticles is observed. Treating the localised state as a…
The Physics Education Group at the University of Washington is examining the extent to which students are able to use graphs of potential energy vs. position to infer kinematic and dynamic quantities for a system. The findings indicate that…
The possibility of the precise measurement of the electron beam energy using absorption of radiation by electrons in a static and homogeneous magnetic field in a range up to a few hundred GeV energies, was considered in [1]. With the…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
A counterintuitive effect of a repulsion between uncharged and charged conductors is considered. Our numerical calculations prove this effect for various axially symmetric systems of a neutral conductor in an electric field of a point…