Monte Carlo study of 2D generalized XY-models

In this paper we study a recent generalization of the XY-model in two dimensions by using Monte Carlo method. The vortex density, specific heat, energy and critical temperature are obtained. Some results are compared with approximated analytical calculations. The nature of the phase transition as the generalization parameter varies is discussed.     

Monte Carlo study of three-dimensional QCD at finite temperature

Three-dimensional QCD at finite temperature is analyzed using Monte Carlo calculations. It is shown that confinement at low temperature is lost through a second-order phase transition. At high temperature, static quarks are liberated and screened and it is argued that timelike (A₀) gluons are liberated. Just above the critical temperature electric correlation functions seem to be dominated by a resonance of two timelike gluons, whose existence is suggested by perturbation theory. The influence of an external magnetic field close to the critical point is considered.     

Coupled electron-ion monte carlo calculations of dense metallic hydrogen

We present an efficient new Monte Carlo method which couples path integrals for finite temperature protons with quantum Monte Carlo calculations for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. We report data for the equation of state for temperatures across the melting of the proton crystal. Our data exhibit more structure and higher melting temperatures of the proton crystal than do Car-Parrinello molecular dynamics results. This method fills the gap between high temperature electron-proton path integral and ground state diffusion Monte Carlo methods and should have wide applicability.     

Simulations with complex measure

A method is proposed to handle the sign problem in the simulation of systems having indefinite or complex-valued measures. In general, this new approach, which is based on renormalisation blocking, is shown to yield statistical errors smaller than the crude Monte Carlo method using absolute values of the original measures. The improved method is applied to the 2D Ising model with temperature generalised to take on complex values. It is also adapted to implement Monte Carlo Renormalisation Group calculations of the magnetic and thermal critical exponents.     

A first-principles study aided with Monte Carlo simulations of carbon doped iron-manganese alloys

We have investigated the complex magnetic properties of Fe_1?x Mn _x C _y alloys by using an iterative combination of ab initio calculations and Monte Carlo simulations. The latter gives insight into finite temperature magnetism and allows to determine the critical temperature of magnetic phase transitions. We restrict the investigation to ordered systems with 25, 50 and 75% manganese and study the influence of carbon at octahedral interstitial sites on the magnetic properties. The combination of ab initio calculations with Monte Carlo simulations turns out to be a powerful tool to determine the complex magnetic structures, which originate from the competition of ferro- and antiferromagnetic interactions in the FeMn alloys.     

Structural and magnetic properties of CrSb compounds: NiAs structure

The structural and magnetic properties of CrSb compounds with NiAs structure have been studied by means of the Korringa-Kohn-Rostoker (KKR) band structure method. An analysis of the structural and magnetic stability has been performed on the basis of total energy calculations for various magnetic states. The magnetic properties at finite temperature have been investigated by means of Monte Carlo simulations on the basis of a classical Heisenberg Hamiltonian and the exchange coupling parameters calculated from first principles. This approach allowed us to determine the critical temperature in good agreement with experiment.     

Disappearance of the gas-liquid phase transition for highly charged colloids

We calculate the full phase diagram of spherical charged colloidal particles using Monte Carlo free energy calculations. The system is described using the primitive model, consisting of explicit hard-sphere colloids and point counterions in a uniform dielectric continuum. We show that the gas-liquid critical point becomes metastable with respect to a gas-solid phase separation at colloid charges Q > or =20 times the counterion charge. Approximate free energy calculations with only one and four particles in the fluid and solid phases, respectively, are used to determine the critical line for highly charged colloids up to Q=2000. We propose the scaling law T*(c) approximately Q(1/2) for this critical temperature.     

Phase diagram in the quantum XY model with long-range interactions

We study the d-dimensional quantum XY model with ferromagnetic long-range interaction decaying as r-p in terms of boson operators, by employing the coherent state path integral approach. We have obtained a finite critical temperature as a function of the dimension (d) for d2d the system becomes disordered at all temperatures. For the particular values p=3/2 and d=1 our theoretical calculations are comparable to those from Monte Carlo simulations.     

TheXY model and the three-state antiferromagnetic Potts model in three dimensions: Critical properties from fluctuating boundary conditions

We present the results of a Monte Carlo study of the three-dimensionalXY model and the three-dimensional antiferromagnetic three-state Potts model. In both cases we compute the difference of the free energies of a system with periodic and a system with antiperiodic boundary conditions in a neighborhood of the critical coupling. From the finite-size scaling behaviour of this quantity we extract values for the critical temperature and the critical exponentv that are compatible with recent high-statistics Monte Carlo studies of the models. The results for the free energy difference at the critical temperature and for the exponentv confirm that both models belong to the same universality class.     

Ab initio intermolecular potentials of methane,nitrogen and methane + nitrogen and their use in Monte Carlo simulations of fluids and fluid mixtures

Intermolecular pair potentials of methane and of methane + nitrogen have been calculated by quantum chemical ab initio methods. The repulsive and electrostatic parts were determined pointwise for various distances and orientations of the dimers (supermolecule approach) by self-consistent field (SCF) calculations including the counterpoise correction. Gaussian basis functions of triple-zeta quality plus one set of polarization functions on all atoms were used. The dispersion energy, which cannot be calculated at the SCF level, has been added by a semi-empirical estimate. These potentials and the pair potential for nitrogen (of similar quality, taken from the literature) were fitted to analytical functions and used for NVT Monte Carlo simulations of thermodynamic properties of the fluids and their mixture over a wide temperature/density area. Comparison with measurements and with Monte Carlo results from the literature (pressure, internal energy, radial distribution function) obtained with other pair potentials indicates the quality of the present calculations.     

Effect of disorder on the critical temperature of a dilute hard-sphere Gas

We have performed path integral Monte Carlo calculations to determine the effect of quenched disorder on the superfluid density of a dilute 3D hard-sphere gas. The disorder was introduced by locating hard cylinders randomly inside the simulation cell. Our results indicate that the disorder does not strongly affect the superfluid critical temperature. There is a reduction of rho(s)/rho with increasing disorder and with excluded volume for similar disorders and a possible change of universality class (as evidenced by the correlation length exponent) at high disorder. Comparison to experiments of helium in Vycor is made.     

Monte Carlo renormalization group

Monte Carlo computer simulations have long been used to obtain information on the behavior of thermodynamic systems. The method has the advantages of being applicable to a very large class of models and of using only systematically improvable approximations (finite size of system, statistical errors, etc.). However, in the critical region, finite-size effects mask the critical singularities, and put severe practical limits onto the accuracy to which the true critical behavior can be determined. By combining Monte Carlo simulations with a real-space renormalization-group analysis, a large increase in efficiency and accuracy can be achieved—without the uncertainties of the usual truncation approximations. The methods are illustrated by explicit calculations on models exhibiting critical and tricritical behavior.     

Prominent quasiparticle peak in the photoemission spectrum of the metallic phase of V2O3

We present the first observation of a prominent quasiparticle peak in the photoemission spectrum of the metallic phase of V2O3 and report new spectral calculations that combine the local-density approximation with the dynamical mean-field theory (using quantum Monte Carlo simulations) to show the development of such a distinct peak with decreasing temperature. The experimental peak width and weight are significantly larger than in the theory.     

Benchmark measurements and simulations of dose perturbations due to metallic spheres in proton beams

Monte Carlo simulations are increasingly used for dose calculations in proton therapy due to its inherent accuracy. However, dosimetric deviations have been found using Monte Carlo code when high density materials are present in the proton beamline. The purpose of this work was to quantify the magnitude of dose perturbation caused by metal objects. We did this by comparing measurements and Monte Carlo predictions of dose perturbations caused by the presence of small metal spheres in several clinical proton therapy beams as functions of proton beam range and drift space. Monte Carlo codes MCNPX, GEANT4 and Fast Dose Calculator (FDC) were used. Generally good agreement was found between measurements and Monte Carlo predictions, with the average difference within 5% and maximum difference within 17%. The modification of multiple Coulomb scattering model in MCNPX code yielded improvement in accuracy and provided the best overall agreement with measurements. Our results confirmed that Monte Carlo codes are well suited for predicting multiple Coulomb scattering in proton therapy beams when short drift spaces are involved.     

Fermi arcs in the superconducting clustered state for underdoped cuprate superconductors

The one-particle spectral function of a state formed by superconducting (SC) clusters is studied via Monte Carlo techniques. The clusters have similar SC amplitudes but randomly distributed phases. This state is stabilized by competition with the antiferromagnetism expected to be present in the cuprates and after quenched disorder is introduced. A Fermi surface composed of disconnected segments, i.e., Fermi arcs, is observed between the critical temperature T_(c) and the cluster formation temperature scale T*.     

Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation

The structural and magnetic anomaly of the layered compound SrFeO2 are examined by first-principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3d electron occupies the d(z(2)) level rather than the degenerate (d(xz), d(yz)) levels, which explains the absence of a Jahn-Teller instability, the easy ab-plane magnetic anisotropy, and the observed three-dimensional (0.5, 0.5, 0.5) antiferromagnetic order. Monte Carlo simulations show that the strong interlayer spin exchange is essential for the high Néel temperature.     

用全带Monte Carlo方法模拟纤锌矿相GaN和ZnO材料的电子输运特性

报告了用全带MonteCarlo方法模拟纤锌矿相GaN和ZnO材料电子输运特性的结果.模拟所用的能带结构数据是用经验赝势法算得的.通过模拟得到了两种材料的平均漂移速度和平均能量与电场强度关系曲线,求得了电子迁移率.并且将两种材料的结果以及文献报道的GaAs的模拟结果进行了比较 关键词： 蒙特卡罗模拟 GaN ZnO 输运特性 能带结构     

Two-dimensional small particles coupled by dipolar interactions

We study the effect of the dipolar coupling on the magnetic properties of two small interacting ferromagnetic particles. Each particle is a two-dimensional array of Ising spins with a central spin surrounded by a variable number of shells. The coupling between spins inside each particle is ferromagnetic and the dipolar interaction between the particles is determined as a function of the number of shells, temperature, and distance between their centers. We investigate the system by mean-field approximation and Monte Carlo simulations. The dipolar interaction is calculated in two ways, one assuming effective spins in the centers of the particles, and the other directly computing the interactions among all the pairs of spins, one in each particle. We show that the difference in the corresponding dipolar energies is a power law on the distance with exponent 5. We calculate the magnetization and susceptibility as a function of temperature, number of shells and distance between the particles’ centers. We show that the critical temperature increases with the number of spins in each particle, and it is more noticeable in the mean-field calculations than in the Monte Carlo simulations.