Related papers: Amorphous silica modeled with truncated and screen…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
The spherical-box approach is extended to calculate the resonance parameters and the real part of the wave function for single particle resonances in a potential containing the long-range Coulomb interaction. A model potential is taken to…
Accurately modeling contact behaviors for real-world, near-rigid materials remains a grand challenge for existing rigid-body physics simulators. This paper introduces a data-augmented contact model that incorporates analytical solutions…
We investigate the role of the Coulomb interaction in strong field processes. We find that the Coulomb field of the ion makes its presence known even in highly intense laser fields, in contrast to the assumptions of the strong field…
We introduce an algorithm that is able to find the facets of Coulomb diamonds in quantum dot arrays. We simulate these arrays using the constant-interaction model, and rely only on one-dimensional raster scans (rays) to learn a model of the…
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation…
We investigate the modification of discrete scale invariance in the bound state spectrum by long-range interactions. This problem is relevant for effective field theory descriptions of nuclear cluster states and manifestations of the Efimov…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Most atomistic machine learning (ML) models rely on a locality ansatz, and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to describe problems that are dominated by…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Molecular dynamics simulations reveal that a fundamental symmetry of plasma kinetic theory is broken at moderate to strong Coulomb coupling: the collision rate depends on the signs of the colliding charges. This symmetry breaking is…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
We investigate conformal properties of a one-dimensional quantum system with a long-range, Coulomb-like potential of the form $\frac{1}{|x|^{\sigma}}$, with $\sigma >0$. We compute the conformal anomaly $c$ as function of $\sigma$. We…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
The packing of charged micron-sized particles was investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the…
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results can be dramatically improved and the…
Bulk viscosity of a plasma consisting of strongly coupled diatomic ions is computed using molecular dynamics simulations. The simulations are based on the rigid rotor one-component plasma, which is introduced as a model system that adds two…
We implement a standard Monte Carlo algorithm to study the slow, equilibrium dynamics of a silica melt in a wide temperature regime, from 6100 K down to 2750 K. We find that the average dynamical behaviour of the system is in quantitative…
Accurate time-dependent quantum dynamics of Coulombic systems on grid-based representations remains computationally demanding due to the singularity of the Coulomb potential, which necessitates extremely fine spatial grids to mitigate…