Related papers: Ab Initio Construction of Interatomic Potentials f…
The paper contains an application of the generalized lattice model to multicomponent systems with internal degrees of freedom. The short-range inter-atomic repulsions and smooth long-range parts of the inter-atomic potentials are considered…
We derive Casimir-Polder and van der Waals potentials of one or two atoms with diamagnetic properties in an arbitrary environment of magnetoelectric bodies. The calculations are based on macroscopic quantum electrodynamics and leading-order…
We study discrete solitons (kinks) accessible in state-of-the-art trapped ion experiments, considering zigzag crystals and quasi-3D configurations, both theoretically and experimentally. We first extend the theoretical understanding of…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of…
We utilize the combination of two standard trapping techniques, a magnetic trap and an optical trap in a Raman setup, to propose a versatile and tunable trap for cold atoms. The created potential provides several advantages over…
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…
Lattice gauge theories are fundamental to our understanding of high-energy physics. Nevertheless, the search for suitable platforms for their quantum simulation has proven difficult. We show that the Abelian Higgs model in 1+1 dimensions is…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
Strong interaction level shifts and widths in $\Sigma^-$ atoms are analyzed by using a $\Sigma$ nucleus optical potential constructed within the relativistic mean field approach. The analysis leads to potentials with a repulsive real part…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
The Bragg-Williams free energy is used to incorporate nearest-neighbor interactions into the lattice gas model of a solvent-free ionic liquid near a planar electrode. We calculate the differential capacitance from solutions of the…
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…
A brief review of recent microscopic calculations of nuclear pairing gap is given. A semi-microscopic model is suggested in which the ab-initio effective pairing interaction is supplemented with a small phenomenological addendum. It…
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…