相关论文: Quantum Monte Carlo simulation of overpressurized …

Ensembles with long-range interactions between particles are promising for revealing strong quantum collective effects and many-body phenomena. Here we study the ground-state phase diagram of a two-dimensional Bose system with quadrupolar…

We present results of large-scale Monte Carlo simulations of the 2D classical x-y model on the square lattice. We obtain high accuracy results for the superfluid fraction and for the specific heat as a function of temperature, for systems…

We study the structural phase transition, originally associated with the highest superconducting critical temperature $T_c$ measured in high-pressure sulfur hydride. A quantitative description of its pressure dependence has been elusive for…

It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…

Monte Carlo simulation is used to study the dynamical crossover from single file diffusion to normal diffusion in fluids confined to narrow channels. We show that the long time diffusion coefficients for a series of systems involving hard…

The coexistence between the hcp and bcc phases of solid 4He at fixed pressure, and at three different temperatures, is studied by means of the path integral Monte Carlo method. Microscopic results for the main energetic and structure…

Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…

We use a diffusion Monte Carlo method to calculate the lowest energy state of a uniform gas of bosons interacting through different model potentials, both strictly repulsive and with an attractive well. We explicitly verify that at low…

Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…

We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibb's free energies depending on several…

The Quantum Monte Carlo method for spin 1/2 fermions at finite temperature is formulated for dilute systems with an s-wave interaction. The motivation and the formalism are discussed along with descriptions of the algorithm and various…

Low temperature properties of harmonically confined two-dimensional assemblies of dipolar bosons are systematically investigated by Monte Carlo simulations. Calculations carried out for different numbers of particles and strengths of the…

Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…

The possible superfluid transition of supercooled liquid parahydrogen is investigated by quantum Monte Carlo simulations. The cooling protocol adopted here allows for the investigation of a fluid phase down to a temperature T=0.25 K. No…

Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…

The properties of liquid helium have always been a fascinating subject to scientists. The phonon theory of liquids taking into account liquid non-static shear rigidity is employed here for studying internal energy and heat capacity of…

A concentration-saturated helium mixture at the melting pressure consists of two liquid phases and one or two solid phases. The equilibrium system is univariant, whose properties depend uniquely on temperature. Four coexisting phases can…

A possible approximate route to obtain the equation of state of the monodisperse hard-sphere system in the metastable fluid region from the knowledge of the equation of state of a hard-sphere mixture at high densities is discussed. The…

In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…

We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies…