Related papers: Ab initio atom-atom potentials using CamCASP: Theo…
We study an ultracold gas of neutral atoms subject to the periodic optical potential generated by a high-$Q$ cavity mode. In the limit of very low temperatures, cavity field and atomic dynamics require a quantum description. Starting from a…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular…
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus on Iterative Stockholder Atom (ISA) methods. We provide a…
We propose a scheme of "$R$-type" photoassociative adiabatic passage (PAP) to create polar molecular condensates from two different species of ultracold atoms. Due to the presence of a quasi-coherent population trapping state in the scheme,…
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater determinants) and performs a variational calculation in the…
In this paper, we study the thermodynamics of short-range central potentials, namely, the Lee-Wick potential, and the Plasma potential. In the first part of the paper we obtain the numerical solution for the orbits equation for these…
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…
Anisotropic pseudopotential relevant to collisions of two particles polarized by external field is rigorously derived and its properties are investigated. Such low-energy pseudopotential may be useful in describing collective properties of…
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…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
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…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for…