Comparison between fixed and Gaussian steplength in Monte Carlo simulations for diffusion processes

We analyze the different degrees of accuracy of two Monte Carlo methods for the simulation of one-dimensional diffusion processes with homogeneous or spatial dependent diffusion coefficient that we assume correctly described by a differential equation. The methods analyzed correspond to fixed and Gaussian steplengths. For a homogeneous diffusion coefficient it is known that the Gaussian steplength generates exact results at fixed time steps Δt. For spatial dependent diffusion coefficients the symmetric character of the Gaussian distribution introduces an error that increases with time. As an example, we consider a diffusion coefficient with constant gradient and show that the error is not present for fixed steplength with appropriate asymmetric jump probabilities.     

Monte Carlo simulations for two-dimensional quantum systems

The Trotter-Suzuki transformation has been used to obtain the classical representation ford-dimensional lattice systems with boson and fermion degrees of freedom. A Monte Carlo algorithm for the equivalent (d+1)-dimensional classical system is presented. Numerical results are shown for the Heisenberg-spin-glass, the XY model and the spinless fermion lattice gas in two dimensions.     

A proposal for Monte Carlo simulations of fermionic systems

We suggest a possible extension of the Monte Carlo technique to systems with fermionic degrees of freedom. We study in detail the application to an elementary example.     

蒙特卡罗模拟在非平衡动态系统中的应用

非平衡系统几乎存在于自然和人造系统的各个层面上,它以非零连续的流量为特征。完全非对称简单排他过程被认为是对这类系统建模和模拟的一个范例。对蒙特卡罗方法如何模拟该类系统进行了介绍。分析了通过蒙特卡罗模拟观察到的一些有趣的物理现象如自发性对称破缺、有限尺寸效应和跳跃过程。非对称的低-低密度相破缺与系统的有限尺寸效应密切相关,建议开展更细致的蒙特卡罗模拟以进一步加深对仍处于争论中的非平衡系统有限尺寸效应的认识。     

蒙特卡罗模拟在非平衡动态系统中的应用

非平衡系统几乎存在于自然和人造系统的各个层面上,它以非零连续的流量为特征。完全非对称简单排他过程被认为是对这类系统建模和模拟的一个范例。对蒙特卡罗方法如何模拟该类系统进行了介绍。分析了通过蒙特卡罗模拟观察到的一些有趣的物理现象如自发性对称破缺、有限尺寸效应和跳跃过程。非对称的低-低密度相破缺与系统的有限尺寸效应密切相关,建议开展更细致的蒙特卡罗模拟以进一步加深对仍处于争论中的非平衡系统有限尺寸效应的认识。     

Monte Carlo integration for lattice gauge theories with fermions

A Monte Carlo procedure is constructed for lattice gauge theories with fermions by replacing integration over fermion degrees of freedom in the path integral by conventional integration over effective boson degrees of freedom. The method is applied to gauge theories over two discrete subgroups of SU(2).     

Structure-correlated diffusion anisotropy in nanoporous channel networks by Monte Carlo simulations and percolation theory

Nanoporous silicon consisting of tubular pores imbedded in a silicon matrix has found many technological applications and provides a useful model system for studying phase transitions under confinement. Recently, a model for mass transfer in these materials has been elaborated [Kondrashova et al., Sci. Rep. 7, 40207 (2017)], which assumes that adjacent channels can be connected by “bridges” (with probability p _bridge) which allows diffusion perpendicular to the channels. Along the channels, diffusion can be slowed down by “necks” which occur with probability p _neck. In this paper we use Monte-Carlo simulations to study diffusion along the channels and perpendicular to them, as a function of p _bridge and p _neck, and find remarkable correlations between the diffusivities in longitudinal and radial directions. For clarifying the diffusivity in radial direction, which is governed by the concentration of bridges, we applied percolation theory. We determine analytically how the critical concentration of bridges depends on the size of the system and show that it approaches zero in the thermodynamic limit. Our analysis suggests that the critical properties of the model, including the diffusivity in radial direction, are in the universality class of two-dimensional lattice percolation, which is confirmed by our numerical study.     

Comparison of density-functional approaches and Monte Carlo simulations for free planar films of liquid

Density functionals proposed in the literature for describing the behaviour of liquid helium at T =0 K are examined. In so doing, several properties of the ground states of free films of superfluid ⁴ He are calculated by using zero- and finite-range density functional theories and these results are compared to that computed with Monte Carlo simulations. We mainly focus the attention on the energy per particle of the slabs, the surface tension and the width of the liquid-vacuum interfaces, all as a function of the inverse of coverage. The largest differences are found in the case of the surface widths. Received 26 July 1999     

Monte Carlo simulations of primitive models for ionic systems using the Wolf method

Thermodynamic and structural properties of primitive models for electrolyte solutions and molten salts were studied using NVT and NPT Monte Carlo simulations. The Coulombic interactions were simulated using the Wolf method [D. Wolf, Phys. Rev. Lett. 68, 3315 (1992); D. Wolf, P. Keblinnski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)]. Results for 1?:?1 and 2?:?1 charge ratio electroneutral systems are presented, using the restricted and non-restricted primitive models, as well as a soft PM pair potential for a monovalent salt [J.-P. Hansen and I. R. McDonald, Phys. Rev. A 11, 2111 (1975)] that has also been used to model 2?:?12 and 1?:?20 asymmetric colloidal systems, with size ratios 1?:?10 and 2?:?15, respectively [B. Hribar, Y. V. Kalyuzhnyi, and V. Vlachy, Molec. Phys. 87, 1317 (1996)]. We present the predictions obtained for these systems using the Wolf method. Our results are in very good agreement with simulation data obtained with the Ewald sum method as well as with integral-equation theories results. We discuss the relevance of the Wolf method in the context of variable-ranged potentials in molecular thermodynamic theories for complex fluids.     

Comparison of molecular dynamics and Monte Carlo computer simulations of spinodal decomposition

The main results of recent computer simulations of spinodal decomposition in various systems are summarized and compared. Both Monte Carlo simulations of the kinetic Ising system and molecular dynamics simulations of phase separation in Lennard-Jones systems yield power law growth for the coarsening of the decomposition pattern and scaling of the spinodal peak of the structure factor. These similarities and also distinct differences of the dynamics of one-and two-component systems and of the different simulation techniques are discussed.     

Benchmark calculations for Monte Carlo simulations of electrontransport

Benchmark calculations have been performed for electron transport coefficients with an aim to produce a body of data required to verify the codes used in plasma modeling. The present code for the time resolved Monte Carlo simulation (MCS) was shown to represent properly DC transport coefficients in a purely electric field, in crossed electric and magnetic fields, and in the presence of nonconservative collisions, ionization, and attachment. In addition, we have suggested tests of the time dependent solutions. Relaxation of the initial transport coefficient may serve as an accurate test of the code as well as the input data for some fluid codes. In this paper, we show only one example, but several different sets of conditions and cross sections should be used as well. Finally, we propose application of the quasi-steady state results in RF fields. As an example we suggest calculation of the components of diffusion tensor showing anomalous longitudinal diffusion and calculations made with nonconservative collisions (ionization in this case). We also check the application of approximate formulas to determine drift velocity on the basis of total collision frequency and to determine a diffusion coefficient by using the Einstein relation. Other tests required to verify the transport data calculations are discussed as well     

Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box

The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons in the same formalism with as of electrons and avoid the Born–Oppenheimer approximation in density function theory. The study shows that the total energy increases with the decrease in volume, and that the distance between protons decreases as the pressure increases.Considering the motion of protons, the kinetic energy of the electron is higher than that of the fixed model under the same conditions and increases by 5%. The kinetic energy of the proton is found to be small under high pressure, which is only a fraction of the kinetic energy of the electron.     

液态~4He系统对关联函数的路径积分蒙特卡罗模拟

利用路径积分蒙特卡罗(PIMC)模拟方法研究了由256个4He原子组成的系统在不同条件下的对关联函数g(r).在标准大气压下(SVP),分别在1.38K,1.67K,2.50K和4.24K等四个温度时对系统不同势能的情况的对关联函数进行了计算;另外还讨论了系统的温度和密度对对关联函数的影响.结果发现,系统的势能变化及密度变化都或大或小影响对关联函数,而温度对其影响不是很大.虽然PIMC方法存在有限尺度效应,但是由128和256个4He原子组成系统的对关联函数存在极小的差异,因此可以得到:随着模拟系统尺度的增大,所模拟的有限尺度的系统已逐渐接近于真实系统.所以所得的256原子系统的性质可近似说明液态系统性质.