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To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
Atomic Force Microscopy (AFM) combined with electrical modes provides a powerful contactless approach to characterize material electrical properties at the nanoscale. However, conventional electrostatic models often overlook dynamic charge…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly non-spherical shapes,…
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…
The simplest model for non-congruent phase transition of gas-liquid type was developed in frames of modified model with no associations of a binary ionic mixture (BIM) on a homogeneous compressible ideal background (or non-ideal) electron…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We construct Boris-type schemes for integrating the motion of charged particles in particle-in-cell (PIC) simulation. The new solvers virtually combine the 2-step Boris procedure arbitrary n times in the Lorentz-force part, and therefore we…
When modeling nuclear processes which occur in heavy-ion reactions, it is necessary to calculate the potential energy of interaction between two nuclei. One of the main features determining the dynamics of the nucleus-nucleus collision is…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Matrix mechanics is developed to describe the bound state spectra in few- and many-electron atoms, ions and molecules. Our method is based on the matrix factorization of many-electron (or many-particle) Coulomb Hamiltonians which are…
The elastic collision between two H-like atoms utilizing an ab-initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb interaction terms in the direct…
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary…
Binary-pairing Monte-Carlo methods are widely used in particle-in-cell codes to capture effects of small angle Coulomb collisions. These methods preserve momentum and energy exactly when the simulation particles have equal weights. However,…
We obtain and analyze the effect of electron-electron Coulomb interaction on the time dependent current flowing through a mesoscopic system connected to biased semi-infinite leads. We assume the contact is gradually switched on in time and…