Related papers: A Response Embedded Atom Method of Interatomic Pot…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
We describe a method for calculating the probability with which the wall of a plasma absorbs an electron at low energy. The method, based on an invariant embedding principle, expresses the electron absorption probability as the probability…
In this paper, an enhanced Virtual Element Method (VEM) formulation is proposed for plane elasticity. It is based on the improvement of the strain representation within the element, without altering the degree of the displacement…
The Empirical Interpolation Method (EIM) and its generalized version (GEIM) can be used to approximate a physical system by combining data measured from the system itself and a reduced model representing the underlying physics. In presence…
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's microscopic structure. From the…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
Concise and reliable modeling for aggregating power flexibility of distributed energy resources in active distribution networks (ADNs) is a crucial technique for coordinating transmission and distribution networks. Our recent research has…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Exitation of atomic levels due to interaction with electromagnetic waves has been the subject of numerous works, both experimental and theoretical. This topic became of interest in accelerator physics in relation to high efficiency charge…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Electrical and electromagnetic (EM) methods can be diagnostic geophysical imaging tools for monitoring applications, such as carbon capture and storage or hydraulic fracturing. In these settings, it is common that steel-cased wells and…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…
The accurate electromagnetic modeling of both low- and high-frequency physics is crucial in the signal and power integrity analysis of electrical interconnects. The boundary element method (BEM) is appealing for lossy conductor modeling…
While semiconductor electronics is at heart of modern world, and now uses 5nm or smaller processes of single atoms, it seems there are missing models of actual electron currents in these scales - which could help with more conscious design…
Elastic network models (ENMs) are valuable and efficient tools for characterizing the collective internal dynamics of proteins based on the knowledge of their native structures. The increasing evidence that the biological functionality of…
We present the first realization of the generalized pseudoatom concept introduced by Ball, and adopt the name enatom to minimize confusion. This enatom, which consists of a unique decomposition of the total charge density (or potential) of…
The accurate approximation of critical strains for lattice instability is a key criterion for predictive computational modeling of materials. In this paper, we present a comparison of the lattice stability for atomistic chains modeled by…