Effective Casimir forces induced by thermal fluctuations in the vicinity of bulk critical points are studied by means of Monte Carlo simulations in three-dimensional systems for film geometries and within the experimentally relevant Ising and XY universality classes. Several surface universality classes of the confining surfaces are considered, some of which are relevant for recent experiments. A novel approach introduced previously EPL 80, 60009 (2007), based inter alia on an integration scheme of free energy differences, is utilized to compute the universal scaling functions of the critical Casimir forces in the critical range of temperatures above and below the bulk critical temperature. The resulting predictions are compared with corresponding experimental data for wetting films of fluids and with available theoretical results.
The universal finite-size scaling function of the critical Casimir force for the three dimensional XY universality class with Dirichlet boundary conditions is determined using Monte Carlo simulations. The results are in excellent agreement with recent experiments on $^4$He Films at the superfluid transition and with available theoretical predictions.
The confinement of critical fluctuations in soft media induces critical Casimir forces acting on the confining surfaces. The temperature and geometry dependences of such forces are characterized by universal scaling functions. A novel approach is presented to determine them for films via Monte Carlo simulations of lattice models. The method is based on an integration scheme of free energy differences. Our results for the Ising and the XY universality class compare favourably with corresponding experimental results for wetting layers of classical binary liquid mixtures and of 4He, respectively.
We study the thermodynamic Casimir effect in thin films in the three dimensional XY universality class. To this end, we simulate the improved two component phi^4 model on the simple cubic lattice. We use lattices up to the thickness L_0=33. Based on the results of our Monte Carlo simulations we compute the universal finite size scaling function theta that characterizes the behaviour of the thermodynamic Casimir force in the neighbourhood of the critical point. We confirm that leading corrections to the universal finite size scaling behaviour due to free boundary conditions can be expressed by …
We study the thermodynamic Casimir force between a spherical object and a plate. We consider the bulk universality class of the three-dimensional Ising model, which is relevant for experiments on binary mixtures. To this end, we simulate the improved Blume-Capel model. Following Hucht, we compute the force by integrating energy differences over the inverse temperature. We demonstrate that these energy differences can be computed efficiently by using a particular cluster algorithm. Our numerical results for strongly symmetry breaking boundary conditions are compared with the Derjaguin approxima…
We study the fluctuation-induced Casimir interactions in colloidal suspensions, especially between colloids immersed in a binary liquid close to its critical demixing point. To simulate these systems, we present a highly efficient cluster Monte Carlo algorithm based on geometric symmetries of the Hamiltonian. Utilizing the principle of universality, the medium is represented by an Ising system while the colloids are areas of spins with fixed orientation. Our results for the Casimir interaction potential between two particles at the critical point in two dimensions perfectly agree with the exac…
We consider the three-dimensional Ising model in a $L_\perp \times L_\parallel \times L_\parallel$ cuboid geometry with finite aspect ratio $ρ= L_\perp/L_\parallel$ and periodic boundary conditions along all directions. For this model the finite-size scaling functions of the excess free energy and thermodynamic Casimir force are evaluated numerically by means of Monte Carlo simulations. The Monte Carlo results compare well with recent field theoretical results for the Ising universality class at temperatures above and slightly below the bulk critical temperature $T_\mathrm{c}$. Furthermore, th…
We present general arguments and construct a stress tensor operator for finite lattice spin models. The average value of this operator gives the Casimir force of the system close to the bulk critical temperature $T_c$. We verify our arguments via exact results for the force in the two-dimensional Ising model, $d$-dimensional Gaussian and mean spherical model with $2<d<4$. On the basis of these exact results and by Monte Carlo simulations for three-dimensional Ising, XY and Heisenberg models we demonstrate that the standard deviation of the Casimir force $F_C$ in a slab geometry confining a cri…
Critical Casimir forces can play an important role for applications in nano-science and nanotechnology, owing to their piconewton strength, nanometric action range, fine tunability as a function of temperature, and exquisite dependence on the surface properties of the involved objects. Here, we investigate the effects of critical Casimir forces on the free dynamics of a pair of colloidal particles dispersed in the bulk of a near-critical binary liquid solvent, using blinking optical tweezers. In particular we measure the time evolution of the distance between the two colloids to determine thei…
Motivated by recent experiments with confined binary liquid mixtures near their continous demixing phase transition we study the critical behavior of a system, which belongs to the Ising universality class, for the film geometry with one planar wall chemically structured such that there is a laterally alternating adsorption preference for the species of the binary liquid mixture. By means of Monte Carlo simulations and finite-size scaling analysis we determine the critical Casimir force and the corresponding universal scaling function.
We study the thermodynamic Casimir force for films in the three-dimensional Ising universality class with symmetry breaking boundary conditions. To this end we simulate the improved Blume-Capel model on the simple cubic lattice. We study the two cases ++, where all spins at the boundary are fixed to +1 and +-, where the spins at one boundary are fixed to +1 while those at the other boundary are fixed to -1. An important issue in analyzing Monte Carlo and experimental data are corrections to scaling. Since we simulate an improved model, leading corrections to scaling, which are proportional to …
We study the crossover from the ordinary to the normal surface universality class in the three-dimensional Ising universality class. This crossover is relevant for the behavior of films of binary mixtures near the demixing point and a weak adsorption at one or both surfaces. We perform Monte Carlo simulations of the improved Blume-Capel model on the simple cubic lattice. We consider systems with film geometry, where various boundary conditions are applied. We discuss corrections to scaling that are caused by the surfaces and their relation with the so called extrapolation length. To this end w…
Monte Carlo simulations based on an integration scheme for free energy differences is used to compute critical Casimir forces for three-dimensional Ising films with various boundary fields. We study the scaling behavior of the critical Casimir force, including the scaling variable related to the boundary fields. Finite size corrections to scaling are taken into account. We pay special attention to that range of surface field strengths within which the force changes from repulsive to attractive upon increasing the temperature. Our data are compared with other results available in the literature…
The limit n to infinity of the classical O(n) phi^4 model on a 3d film with free surfaces is studied. Its exact solution involves a self-consistent 1d Schrödinger equation, which is solved numerically for a partially discretized as well as for a fully discrete lattice model. Numerically exact results are obtained for the scaled Casimir force at all temperatures. Obtained via a single framework, they exhibit all relevant qualitative features of the thermodynamic Casimir force known from wetting experiments on Helium-4 and Monte Carlo simulations, including a pronounced minimum below the bulk cr…
Casimir forces in a critical media are produced by spatial suppression of order parameter fluctuations. In this paper we address the question how fluctuations of a critical media relates the magnitude of critical Casimir interactions. Namely, for the Ising model we express the potential of critical Casimir interactions in terms of Fortuin-Kasteleyn site-bond correlated percolation clusters. These clusters are quantitative representation of fluctuations in the media. New Monte Carlo method for the computation of the Casimir force potential which is based on this relation is proposed. We verify …
We present a field-theoretic study of the critical Casimir force of the Ising universality class in a $d$-dimensional ${L_\parallel^{d-1} \times L}$ slab geometry with a finite aspect ratio $ρ= L/L_\parallel$ above, at, and below $T_c$. The result of a perturbation approach at fixed dimension $d=3$ is presented that describes the dependence on the aspect ratio in the range $ρ\gtrsim 1/4$. Our analytic result for the Casimir force scaling function for $ρ= 1/4$ agrees well with recent Monte Carlo data for the three-dimensional Ising model in slab geometry with periodic boundary conditions above,…
We study the critical Casimir force for a film geometry in the Ising universality class. We employ a homogeneous adsorption preference on one of the confining surfaces, while the opposing surface exhibits quenched random disorder, leading to a random local adsorption preference. Disorder is characterized by a parameter p, which measures, on average, the portion of the surface that prefers one component, so that p=0, 1 correspond to homogeneous adsorption preference. By means of Monte Carlo simulations of an improved Hamiltonian and finite-size scaling analysis, we determine the critical Casimi…
We discuss a method that allows to compute the thermodynamic Casimir force at a given temperature in lattice models by performing a single Monte Carlo simulation. It is analogous to the one used by de Forcrand and Noth and de Forcrand, Lucini and Vettorazzo in the study of 't Hooft loops and the interface tension in SU(N) lattice gauge models in four dimensions. We test the method at the example of thin films in the XY universality class. In particular we simulate the improved two-component phi^4 model on the simple cubic lattice. This allows us to compare with our previous study, where we hav…
In confined systems near a continuous phase transition the long-ranged fluctuations of the corresponding order parameter are subject to boundary conditions. These constraints result in so-called critical Casimir forces acting as effective forces on the confining surfaces. For systems belonging to the Ising bulk universality class corresponding to a scalar order parameter the critical Casimir force is studied for the film geometry in the crossover regime characterized by different surface fields at the two surfaces. The scaling function of the critical Casimir force is calculated within mean fi…
We present a new Monte Carlo method to calculate Casimir forces acting on objects in a near-critical fluid, considering the two basic cases of a wall and a sphere embedded in a two-dimensional Ising medium. During the simulation, the objects are moved through the system with appropriate statistical weights, and consequently are attracted or repelled from the system boundaries depending on the boundary conditions. The distribution function of the object position is utilized to obtain the residual free energy, or Casimir potential, of the configuration as well as the corresponding Casimir force.…
A new Monte Carlo scheme based on the system of Tsallis's generalized statistical mechanics is applied to a simple double well potential to calculate the canonical thermal average of potential energy. Although we observed serious quasi-ergodicity when using the standard Metropolis Monte Carlo algorithm, this problem is largely reduced by the use of the new Monte Carlo algorithm. Therefore the ergodicity is guaranteed even for short Monte Carlo steps if we use this new canonical Monte Carlo scheme.
Thermodynamic Casimir forces of film systems in the O$(n)$ universality classes with Dirichlet boundary conditions are studied below bulk criticality. Substantial progress is achieved in resolving the long-standing problem of describing analytically the pronounced minimum of the scaling function observed experimentally in $^4$He films $(n=2)$ by R. Garcia and M.H.W. Chan, Phys. Rev. Lett. ${\bf 83}, 1187 \;(1999)$ and in Monte Carlo simulations for the three-dimensional Ising model ($n=1$) by O. Vasilyev et al., EPL ${\bf 80}, 60009 \;(2007)$. Our finite-size renormalization-group approach yie…
The mapping between a classical length and inverse temperature as imaginary time provides a direct equivalence between the Casimir force of a classical system in $D$ dimensions and internal energy of a quantum system in $d$$=$$D$$-$$1$ dimensions. The scaling functions of the critical Casimir force of the classical system with periodic boundaries thus emerge from the analysis of the symmetry related quantum critical point. We show that both non-perturbative renormalization group and quantum Monte Carlo analysis of quantum critical points provide quantitative estimates for the critical Casimir …
We consider the classical O(N)-symmetric models confined in a d-dimensional slab-like geometry and subject to periodic boundary conditions. Applying the one-particle-irreducible variant of functional renormalization group (RG) we compute the critical Casimir forces acting between the slab boundaries. The applied truncation of the exact functional RG flow equation retains interaction vertices of arbitrary order. We evaluate the critical Casimir amplitudes Δ_f(d,N) for continuously varying dimensionality between two and three and N = 1,2. Our findings are in very good agreement with exact result…
An introduction to the basics of Monte Carlo is given. The topics covered include, sample space, events, probabilities, random variables, mean, variance, covariance, characteristic function, chebyshev inequality, law of large numbers, central limit theorem (stable distribution, Levy distribution), random numbers (generation and testing), random sampling techniques (inversion, rejection, sampling from a Gaussian, Metropolis sampling), analogue Monte Carlo and Importance sampling (exponential biasing, spanier technique).
The spatial suppression of order parameter fluctuations in a critical media produces Critical Casimir forces acting on confining surfaces. This scenario is realized in a critical binary mixture near the demixing transition point that corresponds to the second order phase transition of the Ising universality class. Due to these critical interactions similar colloids, immersed in a critical binary mixture near the consolute point, exhibit attraction. The numerical method for computation of the interaction potential between two spherical particles using Monte Carlo simulations for the Ising model…
We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole range of temperature. The method is based on several recent findings in Monte Carlo techniques, such as the loop algorithm and the transition matrix Monte Carlo method. In particular, we derive an exact relation between the DOS and the expectation value of the transition probability for quantum systems, which turns out to be useful in reducing the statistic…
We give two direct, elementary proofs that a Monte Carlo simulation converges to equilibrium provided that appropriate conditions are satisfied. The first proof requires detailed balance while the second is quite general.
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This method fills the gap between high temperature electron-proton Path Integral and ground state Diffusion Monte Carlo methods. Our data exhibit more structure and higher melting temperatures of the proton crystal than Car-Parrinello Molecular Dynamics results using LDA. We further discuss the quantum motion of the protons and the zero temperature limit.
We investigate the thermal expansion of crystalline SiO$_2$ in the $β$-- cristobalite and the $β$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum effects properly. At temperatures below the Debye temperature, thermal properties obtained with PIMC agree better with experimental results than those obtained with classical Monte Carlo methods.
Exchange Monte Carlo for continuous-space Path Integral Monte Carlo simulation
The University of Tokyo（东京大学）；Institute for Physics of Intelligence, The University of Tokyo（东京大学物理智能研究所）；Institute for Solid State Physics, The University of Tokyo（东京大学固体物理研究所）
By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including Metropolis, three types of biased schemes, and composite moves that include swapping or parallel tempering. Among them, the biased Monte Carlo schemes exhibit particularly high efficiency in locating optimal compounds. The Monte Carlo strategies are compared to a genetic algorithm approach. Although the best compounds identified by the genetic algorithm are compar…
Monte Carlo methods play an important role in scientific computation, especially when problems have a vast phase space. In this lecture an introduction to the Monte Carlo method is given. Concepts such as Markov chains, detailed balance, critical slowing down, and ergodicity, as well as the Metropolis algorithm are explained. The Monte Carlo method is illustrated by numerically studying the critical behavior of the two-dimensional Ising ferromagnet using finite-size scaling methods. In addition, advanced Monte Carlo methods are described (e.g., the Wolff cluster algorithm and parallel temperin…
We have developed an efficient Monte Carlo algorithm, which accelerates slow Monte Carlo dynamics in quasi-one-dimensional Ising spin systems. The loop algorithm of the quantum Monte Carlo method is applied to the classical spin models with highly anisotropic exchange interactions. Both correlation time and real CPU time are reduced drastically. The algorithm is demonstrated in the layered triangular-lattice antiferromagnetic Ising model. We have obtained the relation between the transition temperature and the exchange interaction parameters, which modifies the result of the chain-mean-field t…
An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the delta-function on a grid show that the statistical errors are greatly reduced. Furthermore, our expression allows accurate calculations of the density at any point in space, even in the regions never visited during the Monte Carlo simulation. The method is illustrated with the computation of accurate Variational Monte Carlo electronic densities for the Helium atom (1D c…
This article reviews the basic computational techniques for carrying out multi-scale simulations using statistical methods, with the focus on simulations of epitaxial growth. First, the statistical-physics background behind Monte Carlo simulations is briefly described. The kinetic Monte Carlo (kMC) method is introduced as an extension of the more wide-spread thermodynamic Monte Carlo methods, and algorithms for kMC simulations, including parallel ones, are discussed in some detail. The step from the atomistic picture to the more coarse-grained description of Monte Carlo simulations is exemplif…
The unusual thermodynamic properties of the Ising antiferromagnet supplemented with a ferromagnetic, mean-field term are outlined. This simple model is inspired by more realistic models of spin-crossover materials. The phase diagram is estimated using Metropolis Monte Carlo methods, and differences with preliminary Wang-Landau Monte Carlo results for small systems are noted.
We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of parallel tempering is a powerful supplement to the biased Monte Carlo.
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo. Parallel tempering is shown to be an important ingredient in the construction of an efficient approach.
We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of $^4$He in two dimensions.
In this thesis, the properties of mixtures of Bose-Einstein condensates at $T = 0$ have been investigated using quantum Monte Carlo (QMC) methods and Density Functional Theory (DFT) with the aim of understanding physics beyond the mean-field theory in Bose-Bose mixtures.
