Related papers: Work functions, ionization potentials, and in-betw…
Electrical image potentials can be important in small spaces, such as nanoscale pores in porous electrodes, which are used in capacitive desalination and in supercapacitors. It will be shown here that inside pores in porous metallic…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
The physical processes that control the partition of released magnetic energy between electrons and ions during reconnection is explored through particle-in-cell simulations and analytical techniques. We demonstrate that the development of…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
Electrostatic polarization is important in many nano-/micro-scale physical systems such as colloidal suspensions, biopolymers, and nanomaterials assembly. The calculation of polarization potential requires an efficient algorithm for solving…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
In this paper we study the ionization rate and the Stark shift of a one-dimensional model of the H$_{2}^{+}$ ion. The finding of these two quantities is reduced to the solutions of a complex eigenvalue problem. We solve this problem both…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
We analytically calculate the correlation potential of a test ion near a \emph{strongly} charged plate inside a dilute $m:-n$ electrolyte. We do this by calculating the electrostatic Green's function in the presence of a nonlinear…
The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation,…
We study the possibility of the generation of the photo-induced image currents at a distance from the surface of nano-sized metal clusters by using time-dependent perturbation theory. We reveal that the wave function of an electron excited…
A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
Although atomic diffusion on metal surfaces under high electric fields has been studied theoretically and experimentally since the 1970s, its accurate and quantitative theoretical description remains a significant challenge. In our previous…
A one parameter expression for the single ionization cross-section of atoms by electron impact is presented. Using this expression, the agreement obtained with available experimental data for 45 elements (from ionization threshold up to 200…
Transfer-matrix methods are used to calculate spin-spin correlation functions ($G$), Helmholtz free energies ($f$) and magnetizations ($m$) in the two-dimensional random-field Ising model close to the zero-field bulk critical temperature…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…
This work explores the enhancement of ionization clusters around a gold nanoparticle (NP), indicative of the induction of DNA lesions, a potential trigger for cell-death. Monte Carlo track structure simulations were performed to determine…