Related papers: Fast calculation of the electrostatic potential in…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
In this work we provide a step by step derivation of an angular--averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E.\,Yakub and C.\,Ronchi without a clear…
We present a novel numerical method for solving the elliptic partial differential equation problem for the electrostatic potential with piecewise constant conductivity. We employ an integral equation approach for which we derive a system of…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…
The in-plane polarizational stopping power of heavy-ion diclusters in a two-dimensional strongly coupled electron liquid is studied. Analytical expressions for the stopping power of both fast and slow projectiles are derived. To go beyond…
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained…
We calculate interdiffusion coefficients in a two-component, weakly or strongly coupled ion plasma (gas or liquid, composed of two ion species immersed into a neutralizing electron background). We use an effective potential method proposed…
I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed [J. Phys. Chem. Lett. 17, 7090]. In our approach we extract…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The iterative Boltzmann inversion is an iterative scheme to determine an effective pair potential for an ensemble of identical particles in thermal equilibrium from the corresponding radial distribution function. Although the method is…
Describing long-ranged electrostatics using short-ranged pair potentials is appealing since the computational complexity scales linearly with the number of particles. The foundation of this approach is to mimic the long-ranged medium…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We simulate the dynamics, including laser cooling, of 3D ion crystals confined in a Penning trap using a newly developed molecular dynamics-like code. The numerical integration of the ions' equations of motion is accelerated using the fast…
Here we develop a formalism for reversible ionic aggregation kinetics in an example concentrated electrolyte, building on previous equilibrium work of McEldrew and co-workers, and thermoreversible polymers and patchy particle systems. This…
We derive the exact longitudinal plasmon dispersion relations, $\omega(k)$ of classical one and two dimensional Wigner crystals at T=0 from the real space equations of motion, of which properly accounts for the full unscreened Coulomb…