Related papers: Ionisation Models for Nano-Scale Simulation
Spectral modelling of kilonovae (KNe) require large amounts of collisional excitation and photoionization atomic data for lowly ionised (neutral, singly and doubly ionised) species of heavy elements. Much of the data currently used is…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
To include the bound electron effects in particle-in-cell (PIC) simulation, we propose a model in which the response of the dipole components of partially ionized ions to external electromagnetic fields can be included. Instead of treating…
An exactly solvable strongly correlated electron model with two independent parameters is constructed in the frame of the quantum inverse scattering method, which can be seen as a generalization of the Bariev model. Through the Bethe ansatz…
A numerically solvable two-dimensional (2D) model, employed by the authors to study the dissociative recombination of H$_2^+$ in the ungerade symmetry [Phys. Rev. A $\mathbf{98}$, 062706 (2018)], is extended to describe the collision…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
In this article, we outline the modeling of a realistic dynamical model for comprehensive description of high energy heavy ion collisions. Comparing theoretical calculations and experimental data at RHIC, we give detailed discussions on the…
The independent atom and electron model [1] is introduced in a quantum context and associated approximations tentatively estimated. Confrontation of the model to measured ionization and excitation cross sections of small ionic carbon…
Interest in the inert or noble- gas atoms in general arises because they are ideal as test systems for various theoretical models of electron scattering and also since their interaction processes serve as reference for the determination of…
Partial ionization cross section experiments have been carried out recently at the University of Innsbruck for three types of hydrocarbons, i.e. acetylene, ethylene and propene. Cross section data fits are generated and compared to the…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
Three software systems, ERCS08, ISICS 2011 and \v{S}mit's code, that implement theoretical calculations of inner shell ionization cross sections by proton impact, are validated with respect to experimental data. The accuracy of the cross…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The availability of the double-differential charged-current neutrino cross section, measured by the MiniBooNE collaboration using a carbon target, allows for a systematic comparison of nuclear effects in quasi-elastic electron and neutrino…
We report detailed results on ionization in metallic quantum--dot (QD) nanorings described by the extended Hubbard model at half filling obtained by exact numerical diagonalization. In spite of very strong electron correlations, the…
Three solvable models are set out in some detail in reviewing different types of phase transitions. Two of these relate directly to emergent critical phenomena, viz. melting and magnetic transitions in heavy rare-earth metals, and secondly,…