Related papers: Equilibrium structure of decagonal AlNiCo
We study a two-dimensional fluid of dipolar hard disks by Monte Carlo simulations in a square with periodic boundary conditions and on the surface of a sphere. The theory of the dielectric constant and the asymptotic behaviour of the…
Three-dimensional icosahedral random tilings with rhombohedral cells are studied in the semi-entropic model. We introduce a global energy measure defined by the variance of the quasilattice points in the orthogonal space. The internal…
We have performed orbital free ab initio molecular dynamics simulations in order to study the thermal behaviour of two open surfaces of solid metallic systems, namely the (110) face of fcc Al and the (10-10) face of hcp Mg. Our results…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
We use Monte Carlo simulations to map out the phase diagram of the two dimensional Coulomb gas on a square lattice, as a function of density and temperature. We find that the Kosterlitz-Thouless transition remains up to higher charge…
In this article we describe recent progress in the computational many-body theory of metal surfaces, and focus on current techniques beyond the local-density approximation of density-functional theory. We overview various applications to…
The occurrence of quasi-long-range positional order in the ground-state of the one-dimensional repulsive Calogero-Sutherland model is studied. By mapping the exact ground-state into a one dimensional classical system of interacting…
We present Quantum Monte Carlo simulations of a generalization of the Feynman-Kikuchi model which includes the possibility of vacancies and interactions between the particles undergoing exchange. By measuring the winding number (superfluid…
The density of electronic one-particle states in monolayer graphene is studied by performing the Hybrid Monte-Carlo simulations of the tight-binding model for electrons on the pi orbitals of carbon atoms which make up the graphene lattice.…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
A system with equal number of positive and negative charges confined in a box with a small but finite thickness is modeled as a function of temperature using mesoscale numerical simulations, for various values of the charges. The Coulomb…
The thermodynamic properties of Bi-Sn were studied at 600 and 900K using a quasi-lattice theory. After successful fitting of Gibbs free energies of mixing and thermodynamic activities, the fitting parameters were used to investigate the…
We report on Hybrid-Monte-Carlo simulations of the tight-binding model with long-range Coulomb interactions for the electronic properties of graphene. We investigate the spontaneous breaking of sublattice symmetry corresponding to a…
We investigate higher baryon-number states in the Chiral Quark Soliton Model using the rational map ansatz for the background chiral fields. The soliton solutions are obtained self-consistently. We show that the baryon number density has…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…
Superconductivity and nontrivial topology are highly sought-after phenomena in quantum materials. While many topological crystalline materials have been found to exhibit superconductivity, their presence in quasicrystals - materials with a…