Related papers: Emulating isomerization with two-dimensional Coulo…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
A system defined by two coupled Ising models, with a bimodal random field acting in one of them, is investigated. The interactions among variables of each Ising system are infinite-ranged, a limit where mean field becomes exact. This model…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
A quantum simulator is a well controlled quantum system that can simulate the behavior of another quantum system which may require exponentially large classical computing resources to understand otherwise. In the 1980s, Feynman proposed the…
We characterize equilibrium properties and relaxation dynamics of a two-dimensional lattice containing, at each site, two particles connected by a double-well potential (dumbbell). Dumbbells are oriented in the orthogonal direction with…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We formulate a three-dimensional semi-classical model to address triple and double ionization in three-electron atoms driven by intense infrared laser pulses. During time propagation, our model fully accounts for the Coulomb singularities,…
A large qubit capacity and an individual readout capability are two crucial requirements for large-scale quantum computing and simulation. As one of the leading physical platforms for quantum information processing, the ion trap has…
In this work, we investigate the thermal quantum correlations in two coupled double semiconductor charge qubits. This is carried out by deriving analytical expressions for both the thermal concurrence and the correlated coherence. We study,…
We use numerical simulations to study the crystallization of monodisperse systems of hard aspherical particles. We find that particle shape and crystallizability can be easily related to each other when particles are characterized in terms…
We investigate the physics of ultracold dipolar molecules using path-integral quantum Monte Carlo simulations, and construct the complete phase diagram extending from weak to strong interactions and from small to mesoscopic particle…
We study the two-dimensional two-component Coulomb gas in the canonical ensemble and at inverse temperature $\beta>2$. In this regime, the partition function diverges and the interaction needs to be cut off at a length scale $\lambda\in…
We study a two-dimensional Coulomb gas consisting of a mixture of particles carrying various positive multiple integer charges, confined on a unit circle. We consider the system in the canonical and grand canonical ensembles, and attempt to…
We present an in-depth study of the non-equilibrium statistics of the irreversible work produced during sudden quenches in proximity to the structural linear-zigzag transition of ion Coulomb crystals in 1+1 dimensions. By employing both an…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Quantum dots (QDs) are applied in a variety of fields ranging from photovoltaics to biomedical imaging. Even the smallest QDs present a complicated potential energy surface characterized by a large set of stationary points. Each local…
The melting of a binary system of charged particles confined in a {\it quasi}-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…