Lattice-switch monte carlo method

We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate configuration of the other by "switching" one set of lattice vectors for the other, while keeping the displacements with respect to the lattice sites constant. The sampling of the displacement configurations is biased, multicanonically, to favor paths leading to gateway arrangements for which the Monte Carlo switch to the candidate configuration will be accepted. The configurations of both structures can then be efficiently sampled in a single process, and the difference between their free energies evaluated from their measured probabilities. We explore and exploit the method in the context of extensive studies of systems of hard spheres. We show that the efficiency of the method is controlled by the extent to which the switch conserves correlated microstructure. We also show how, microscopically, the procedure works: the system finds gateway arrangements which fulfill the sampling bias intelligently. We establish, with high precision, the differences between the free energies of the two close packed structures (fcc and hcp) in both the constant density and the constant pressure ensembles.     

Improvement of a quantum monte carlo method

Quantum Monte Carlo simulations based on the Trotter formula exp(−βH)= lim_M→∞[exp(−gbA/M)exp(−gbB/M)]^M, H=A+B, involve extrapolating the finite M results to the M=∞ limit. New ways to perform this extrapolation are discussed. Data from an older simulation are reanalysed with the new method. For the one-dimensional isotropic ferromagnet our results now agree with other results in the literature. For the one-dimensional isotropic antiferromagnet, the critical exponent of the staggered susceptibility is consistent with 1.     

Exact monte carlo method for continuum fermion systems

We offer a new proposal for the Monte Carlo treatment of many-fermion systems in continuous space. It is based upon diffusion Monte Carlo with significant modifications: correlated pairs of random walkers that carry opposite signs, different functions "guide" walkers of different signs, the Gaussians used for members of a pair are correlated, and walkers can cancel so as to conserve their expected future contributions. We report results for free-fermion systems and a fermion fluid with 14 3He atoms, where it proves stable and correct. Its computational complexity grows with particle number, but slowly enough to make interesting physics within the reach of contemporary computers.     

Cluster growth processes by direct simulation monte carlo method

Thin films obtained by cluster deposition have attracted strong attention both as a new manufacturing technique to realize high-density magnetic recording media and to create systems with unique magnetic properties. Because the film’s features are influenced by the cluster properties during the flight path, the relevant physical scale to be studied is as large as centimeters. In this paper, a new model of cluster growth processes based on a combination of the Direct Simulation Monte Carlo (DSMC) method and the cluster growth model is introduced to examine the effects of experimental conditions on cluster growth by an adiabatic expansion process. From the macroscopic viewpoint, we simulate the behavior of clusters and inert gas in the flight path under different experimental conditions. The internal energy of the cluster, which consists of rotational and vibrational energies, is limited by the binding energy which depends on the cluster size. These internal and binding energies are used as criteria of the cluster growth. The binding energy is estimated by surface and volume terms. Several types of size distribution of generated clusters under various conditions are obtained by the present model. The results of the present numerical simulations reveal that the size distribution is strongly related to the experimental conditions and can be controlled. Received: 23 January 2001 / Accepted: 3 May 2001 / Published online: 30 August 2001     

Odd-particle systems in the shell model monte carlo method: circumventing a sign problem

The shell model Monte Carlo method is a powerful technique to calculate thermal and ground-state properties of strongly correlated finite-size systems. However, its application to odd-particle-number systems has been hampered by the sign problem that originates from the projection on an odd number of particles. We circumvent this sign problem for the ground-state energy by extracting the ground-state energy of the odd-particle-number system from the asymptotic behavior of the imaginary-time single-particle Green's function of the even-particle-number system. We apply this method to calculate pairing gaps of nuclei in the iron region. Our results are in good agreement with experimental pairing gaps.     

Designing pattern-recognition surfaces for selective adsorption of copolymer sequences using lattice monte carlo simulation

We describe a simulation method to design surfaces for recognizing specific monomer sequences in copolymers. We fix the monomer sequence statistics of the AB copolymers on a surface containing two types of sites and allow the simulation to iterate towards an optimal surface pattern that can recognize and selectively adsorb the sequence in the copolymer. During the simulation the surface pattern is designed by switching identities of two randomly picked sites. For copolymers with less blocky sequences the designed surfaces recognize the correct sequence well when the segment-surface interactions dominate over the intersegment interactions. For copolymers with more blocky sequences recognition is good when the segment-surface interactions are only slightly stronger than the intersegment interactions.     

An alternative method for scattering angle evaluation in monte carlo simulation

The analytic expression of scattering angle determination using Lindhard's differencial cross section:     

Reverse monte carlo method and its implications for generalized cluster algorithms

We describe a novel switching algorithm based on a "reverse" Monte Carlo method, in which the potential is stochastically modified before the system configuration is moved. This new algorithm facilitates a generalized formulation of cluster-type Monte Carlo methods, and the generalization makes it possible to derive cluster algorithms for systems with both discrete and continuous degrees of freedom. The roughening transition in the sine-Gordon model has been studied with this method, and high-accuracy simulations for system sizes up to 1024(2) were carried out to examine the logarithmic divergence of the surface roughness above the transition temperature, revealing clear evidence for universal scaling of the Kosterlitz-Thouless type.     

Quantum monte carlo simulation of FeAs-based superconductors

The results for the calculation of the thermodynamic characteristics of finite two-dimensional FeAs clusters simulating iron-based superconductors have been obtained. The generalized quantum Monte Carlo algorithm is modified and used to calculate the energy and occupation numbers of finite FeAs clusters in the two-orbital model. The results for a cluster of 3 × 3 FeAs cells have been reported.     

蒙特卡罗法用于机械制冷机污染传输特性的仿真计算

为了优化结构设计和建立标准的污染控制体系来提高机械制冷机的运行寿命,需要深入研究污染气体在制冷机管道内的传输机理。采用直接模拟蒙特卡罗(DSMC)方法对污染气体的传质过程进行理论仿真,设计编写软件程序,计算了分子流状态下制冷机内污染气体分子通过圆管和环形管路等微通道的传输几率。得到关键管道的传输几率小于3%,并比较了不同结构尺寸管路的传输几率。     

Path integral monte carlo calculation of the deuterium hugoniot

Spatiotemporal time series are analyzed and predicted using reconstructed local states. As numerical examples the evolution of a Kuramoto-Sivashinsky equation and a coupled map lattice are predicted from previously sampled data.     

Dynamical analysis of low-temperature monte carlo cluster algorithms

We present results on the Swendsen-Wang dynamics for the Ising ferromagnet in the low-temperature case without external field in the thermodynamic limit. We discuss in particular the rate of convergence to the equilibrium Gibbs state in finite and infinite volume, the absence of ergodicity in the infinite volume, and the long-time behavior of the probability distribution of the dynamics for various starting configurations. Our results are purely dynamical in nature in the sense that we never use the reversibility of the process with respect to the Gibbs state, and they apply to a stochastic particle system withnon- Gibbsian invariant measure.     

A monte carlo method for approximating critical cluster size in the nucleation of model systems

A formalism is presented for estimating critical cluster size as defined in classical models for nucleation phenomena. The method combines Bennett's Monte Carlo technique for determining free-energy differences for clusters containingn andn- 1 atoms with the steady state nucleation rate formalism. A simple form for the free energy of formation of then cluster [including a termA (n)n ^2/3] is used to predict critical cluster size and critical supersaturation ratio, S^*. This approach is applied to Lennard-Jones vapor clusters at 60 K. Results for free-energy differences for the 13, 18, 24, and 43 clusters predict a critical cluster size of 70 ± 5 atoms at a critical supersaturation ratio given bylnS ^*=2,45 0.15. This method is intended to provide estimates of critical cluster size for more ambitious attempts to calculate cluster free energies or for initializing conditions in microscopic simulations of nucleating systems.This material is based upon work supported by the National Science Foundation under Grant No. ATM80 15790 and the National Aeronautics and Space Administration under Grant No. NAS8-31150.     

Band structure of the jahn-teller polaron from quantum monte carlo

A path-integral representation for the Jahn-Teller polaron (JTP) is constructed. It leads to a perturbation series that can be summed exactly by the diagrammatic quantum Monte Carlo technique. The ground-state energy, effective mass, spectrum, and density of states of the three-dimensional JTP are calculated with no systematic errors. The band structure of JTP is found to be similar to that of the Holstein polaron. The mass of JTP increases exponentially with the coupling constant. At small phonon frequencies, the spectrum of JTP is flat at large momenta, which leads to a strongly distorted density of states with a massive peak at the top of the band.     

Wetting and structural transition induced by segregation at grain boundaries: a monte carlo study.

Wetting of the Sigma = 5 (310) <001> symmetrical tilt grain boundary (GB) close to the solubility limit in the Cu(Ag) solid solution has been observed by means of Monte Carlo simulations at T = 600 K. More precisely, a finite thickness film almost pure in Ag, separating the two initial Cu(Ag) grains, can be obtained from a critical intergranular germ induced by the strong segregation of Ag in the GB. As this film is actually a single crystal, this implies a complete rearrangement of the GB core structure. Thus the initial GB is replaced by two Cu(Ag)/Ag(Cu) interfaces. Evidence is presented for the increase of the film thickness when approaching the solubility limit, as expected in wetting phenomena.     

MORSE程序中的MonteCarlo技巧扩充

扩充了MORSE程序的MonteCarlo技巧,针对球几何穿透概率计算,引入了三种MonteCarlo技巧,增强了MORSE程序处理屏蔽问题的能力和计算可靠性。     

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.