Related papers: Ionisation Models for Nano-Scale Simulation
Double electron ionisation process occurs when an intense laser pulse interacts with atoms or molecules. Exact {\it ab initio} numerical simulation of such a situation is extremely computer resources demanding, thus often one is forced to…
Ionic Bose polarons are quantum entities emerging from the interaction between an ion and a Bose-Einstein condensate (BEC), featuring long-ranged interactions that can compete with the gas healing length. This can result in strong…
We discuss double ionization of atoms in strong laser pulses using a reduced dimensionality model. Following the insights obtained from an analysis of the classical mechanics of the process, we confine each electron to move along the lines…
Based on the semiclassical, impact parameter method a theoretical model is constructed to calculate totally differential cross sections for single ionization of helium by impact with fast C$^{6+}$ ions. Good agreement with the experiment is…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
In the past two decades, the electron-ion merged-beams technique has extensively been exploited at heavy-ion storage rings equipped with electron coolers for spectroscopic studies of highly charged ions as well as for measuring absolute…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
A model for the nucleon-antinucleon interaction is presented which is based on meson-baryon dynamics. The elastic part is the $G$-parity transform of the Bonn $NN$ potential. Annihilation into two mesons is described in terms of microscopic…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To bridge the gap between high-fidelity simulations and…
Scattering and ionizing cross sections and rates are calculated for ultracold collisions between metastable helium atoms using a fully quantum-mechanical close-coupled formalism. Homonuclear collisions of the bosonic ${}^{4}$He$^{*}…
A fully connected neural network was trained to model the K-shell ionization cross sections based on two input features: the atomic number and the incoming electron overvoltage. The training utilized a recent, updated compilation of…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
We theoretically calculate the electron impact partial and total ionization cross sections of R-carvone $(\mathrm{C_{10}H_{14}O})$, 2-butanol $(\mathrm{C_{4}H_{10}O})$, imidazole $(\mathrm{C_3H_4N_2})$ and 2-nitroimidazole…
Ionic liquids are solvent-free electrolytes, some of which possess an intriguing self-assembly property. Using a mean-field framework (based on Onsager's relations) we show that bulk nano-structures arise via type-I and II phase transitions…