Related papers: Parameterization of Stillinger-Weber Potential for…
Two-dimensional transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as $1T$ and $1H$, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We introduce a numerical method to simulate nonlinear open quantum dynamics of a particle in situations where its state undergoes significant expansion in phase space while generating small quantum features at the phase-space Planck scale.…
Light-induced control of ions within small Coulomb crystals is investigated. By intense intracavity optical standing wave fields, subwavelength localization of individual ions is achieved for one-, two-, and three-dimensional crystals.…
We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. A series of such optical tilings, related by scale transformations, is obtained for a series of specific values of the chemical…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…
We calculate the scattering rates of phonons on two-level systems in disordered trigonal and hexagonal crystals. We apply a model in which the two-level system, characterized by a direction in space, is coupled to the strain field of the…
The Wigner function formalism has been applied to the analysis of elastic scattering processes. The new element of known formalism is the choice of the phase space on which the Wigner function is defined. This phase space is 4-dimensional…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We describe a method for the accurate calculation of bound-state and resonance energies for one-dimensional potentials. We calculate the shape resonances for symmetric two-barrier potentials and compare them with those coming from the…
We report on the implementation of a novel optical setup for generating high-resolution customizable potentials to address ultracold bosonic atoms in two dimensions. Two key features are developed for this purpose. The customizable…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
The ring configurations for classical two-dimensional atoms are calculated within the Thomson model and compared with the results from `exact' numerical simulations. The influence of the functional form of the confinement potential and the…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
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…
The analysis of Coulomb crystallization is extended from one-component to two-component plasmas. Critical parameters for the existence of Coulomb crystals are derived for both classical and quantum crystals. In the latter case, a critical…
Alpha elastic scattering of p-nuclei were studied for calculating optical potentials. Choice of the $\alpha$-optical potentials are important to measure the reaction rates of p-process. $^{106}$Cd$(\alpha,\alpha)^{106}$Cd and…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Quantum mechanical scalar particle with polarizability is considered in the presence of the Coulomb field. Separation of variables is performed with the use of Wigner $D$-functions, the radial system of 15 equations is reduced to a single…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…