Showing papers on "Monte Carlo molecular modeling published in 1987"
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TL;DR: In this article, a hybrid (molecular dynamics/Langevin) algorithm is used to guide a Monte Carlo simulation of lattice field theory, which is especially efficient for quantum chromodynamics which contain fermionic degrees of freedom.
3,377 citations
Book•
01 Jan 1987
TL;DR: In this paper, the fundamentals conditions for equilibrium and stability of non-equilibrium systems are defined. And the Monte Carlo method in statistical mechanics is used for non-interacting (ideal) systems.
Abstract: Thermodynamics, fundamentals conditions for equilibrium and stability statistical mechanics non-interacting (ideal) systems statistical mechanical theory of phase transitions Monte Carlo method in statistical mechanics classical fluids statistical mechanics of non-equilibrium systems.
2,510 citations
TL;DR: A new approach to Monte Carlo simulations is presented, giving a highly efficient method of simulation for large systems near criticality, despite the fact that the algorithm violates dynamic universality at second-order phase transitions.
Abstract: A new approach to Monte Carlo simulations is presented, giving a highly efficient method of simulation for large systems near criticality. The algorithm violates dynamic universality at second-order phase transitions, producing unusually small values of the dynamical critical exponent.
2,443 citations
TL;DR: In this article, a methodology is presented for Monte Carlo simulation of fluids in a new ensemble that can be used to obtain phase coexistence properties of multicomponent systems from a single computer experiment.
Abstract: A methodology is presented for Monte Carlo simulation of fluids in a new ensemble that can be used to obtain phase coexistence properties of multicomponent systems from a single computer experiment. The method is based on performing a simulation simultaneously in two distinct physical regions of generally different densities and compositions. Three types of perturbations are performed, a random displacement of molecules that ensures equilibrium within each region, an equal and opposite change in the volume of the two regions that results in equality of pressures, and random transfers of molecules that equalize the chemical potentials of each component in the two regions. The method is applied to the calculation of the liquid-gas coexistence envelope for the pure Lennard-Jones (6, 12) fluid for several reduced temperatures from the vicinity of the triple point to close to the critical point (T* = 0·75 to T* = 1·30). Good overall agreement with previously available literature results is obtained, with some ...
1,846 citations
02 Jun 1987-Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms
TL;DR: In this paper, the authors concentrate mainly on sputtering calculations with the Monte Carlo code TRIM, which treats ion and recoil transport in amorphous matter and is based on binary collisions with target atoms initially at rest.
Abstract: Monte Carlo simulations have become a useful tool for studying ion radiation effects at or near surfaces or interfaces, such as sputtering, reflection, mixing, etc. The principal advantage of Monte Carlo calculations is that any physical process can be included directly. Also multielement and multilayer targets, even complex geometries, can be treated exactly in order to simulate realistic cases. The present paper will concentrate mainly on sputtering calculations with the Monte Carlo code TRIM, which treats ion and recoil transport in amorphous matter. It is based — as are analytic theories and most other Monte Carlo codes — on binary collisions with target atoms initially at rest. Over the past few years, the basic physical input has been greatly improved. Both the interatomic potentials and the electronic stopping powers proved to be of crucial importance even for the lowest energies occurring in recoil cascades. With the Kr-C or universal potential and the recent ZBL electronic stopping, which includes the Z oscillations, and a planar surface binding energy set equal to the heat of sublimation, realistic sputtering predictions could be obtained for most metals — without the use of any adjustable parameters.
232 citations
TL;DR: In this paper, a Monte Carlo evaluation of integrals of the form exp[i S (x )] that occur in the Feynman path integral representation of the time evolution operator, exp(−i Ht/h ).
150 citations
138 citations
TL;DR: Simulations Monte Carlo d'un systeme de Lennard-Jones a deux composantes qui forme spontanement un etat quasicristallin.
Abstract: We obtain quasicrystalline structures in Monte Carlo simulations of a simple two-component Lennard-Jones system in two dimensions. The quasicrystal, which shows tenfold symmetry, appears to be an equilibrium state of the system. Although the structure corresponds to tiling of the plane with rhombuses, it is not a Penrose pattern.
118 citations
TL;DR: Green's function Monte Carlo calculations of the alpha particle provide the first test of variational methods for systems with spin-dependent interactions, and the results are presented for A = 3 and 4 nuclei with a V6 interaction.
Abstract: The first Green's function Monte Carlo calculations of A=3 and 4 nuclei with spin-dependent interactions are reported. Green's function Monte Carlo methods for calculating the properties of coupled channel quantum systems are described in detail, including both exact and approximate schemes. Results are presented for A=3 and 4 nuclei with a V6 interaction. For the triton, the Green's function Monte Carlo calculations are compared with Faddeev and variational methods. Green's function Monte Carlo calculations of the alpha particle provide the first test of variational methods for systems with spin-dependent interactions. For this interaction, variational methods underestimate the binding energy of the alpha particle by \ensuremath{\approxeq}2 MeV. Other ground state properties of light nuclei have also been determined. Implications of these results for more realistic interactions are discussed, along with the possibility of future extensions of Green's function Monte Carlo methods to treat momentum dependent and three nucleon interactions.
97 citations
94 citations
TL;DR: In this paper, a Monte Carlo simulation technique is described for the study of the coagulation of suspended particles, where the particle trajectories are not used to determine coagulations and instead, pairs of particles are assigned probabilities to coagulate and the evolution is computed as a stochastic Markov game.
Abstract: A Monte Carlo simulation technique is described for the study of the coagulation of suspended particles. The method is computationally efficient since the particle trajectories are not used to determine coagulations. Instead, pairs of particles are assigned probabilities to coagulate and the evolution is computed as a stochastic Markov game. We also describe a simple analytic method to obtain the stationary distribution of sizes for the various mechanisms of relative particle motion. It is demonstrated that the simulation yields the correct stationary size distribution independent of initial condition.
Book•
01 Jan 1987
TL;DR: In this article, the authors propose a model for free energies and phase equilibria in a transport and non-equilibrium molecular dynamics model, based on the concept of free energy and phase equilibrium.
Abstract: Preface. Introduction. I. Early Papers. II. Free Energies and Phase Equilibria. III. Transport and Non-Equilibrium Molecular Dynamics. IV. Other Ensembles. V. Molecular and Ionic Systems. VI. Trends and Prospects.
TL;DR: This work presents some fundamental objections to the Monte Carlo method of numerical integration, which has long been known to numerical analysts and was brought to the attention of the Bayesian statistics community by Kloek & van Dijk (1978).
Abstract: We present some fundamental objections to the Monte Carlo method of numerical integra- tion. 1 Background As Bayesian inference is applied to more and more complex and realistic models combined with more and more realistic prior distributions, we become increasingly dependent on numerical methods to explore the resulting complex, high-dimensional, posterior distributions. In particular, there has been considerable interest lately in techniques of numerical integration. The Monte Carlo method, which has long been known to numerical analysts, was brought to the attention of the Bayesian statistics community by Kloek & van Dijk (1978), although Stewart had been using it in this context several years earlier. See Stewart & Johnson (1971). There are many variations and elaborations of Monte Carlo integration, but for our purposes it is enough to study the most basic problem. Consider the one-dimensional integral 00 k= f f(x)dx.
TL;DR: The point spread function (PSF) for light in tissue for a generalized range of tissue characteristics is generated by a Monte Carlo technique and it is demonstrated that these can be described by an equation containing a gaussian, diffusion and exponential term.
Abstract: We have been able by a Monte Carlo technique to generate the point spread function (PSF) for light in tissue for a generalized range of tissue characteristics. We have demonstrated that these can be described by an equation containing a gaussian, diffusion and exponential term. The PSF equation will allow one to estimate the limits of spatial resolution achievable with near infrared (NIR) imaging systems, and may be used in image deconvolution algorithms. Additionally an equation has been derived describing the average photon pathlength through the tissue. Finally, the light transmission and reflection (backscattering) have been illustrated as functions of scattering and absorption coefficients. These results can be used in attempting to quantify data from non-invasive NIR spectroscopy systems.
TL;DR: In this article, a generalization of Wertheim's theory of associated fluids to multicomponent liquid mixtures is presented, for a model binary fluid mixture with site-site coulombic interactions.
Abstract: We present the generalization of Wertheim's theory of associated fluids to multicomponent liquid mixtures. For a model binary fluid mixture with site-site coulombic interactions, the theory yields results in excellent agreement with Monte Carlo simulations. The simulations also provide pair distribution functions.
TL;DR: The Monte Carlo simulation technique is used to study the phase diagrams of a two-dimensional spin-1 Ising model with bilinear and biquadratic nearest-neighbor pair interactions and a single-ion potential to distinguish the most probable phase diagram from the several possible ones based on the Monte Carlo data.
Abstract: The Monte Carlo simulation technique is used to study the phase diagrams of a two-dimensional spin-1 Ising model with bilinear and biquadratic nearest-neighbor pair interactions and a single-ion potential. A staggered quadrupolar phase appears at low temperatures with the competing bilinear and biquadratic interactions. The phase boundary line of the staggered quadrupolar phase and that of the ferromagnetic phase are extremely close to each other at low temperatures. An argument is used to distinguish the most probable phase diagram from the several possible ones based on the Monte Carlo data.
TL;DR: In this paper, it was shown that every dynamic Monte Carlo algorithm for the self-avoiding walk based on a finite repertoire of local, N-conserving elementary moves is nonergodic (here N is the number of bonds in the walk).
Abstract: It is proved that every dynamic Monte Carlo algorithm for the self-avoiding walk based on a finite repertoire of local,N-conserving elementary moves is nonergodic (hereN is the number of bonds in the walk). Indeed, for largeN, each ergodic class forms an exponentially small fraction of the whole space. This invalidates (at least in principle) the use of the Verdier-Stockmayer algorithm and its generalizations for high-precision Monte Carlo studies of the self-avoiding walk.
TL;DR: In this article, the authors examined the validity of the center-of-mass correction through comparative studies on how the computed values of the excess internal energies depend on the number N of the MC particles.
Abstract: On the basis of Monte Carlo (MC) data from newly performed simulations for classical one-component plasma (OCP) as well as those from earlier work, we examine critically the validity of the center-of-mass correction through comparative studies on how the computed values of the excess internal energies depend on the number N of the MC particles. It is thereby concluded that the correction cannot be justified for the fluid OCP; an alternative internal-energy formula is derived.
TL;DR: A new method to find numerically the density of states of discrete statistical systems using the zero-field, three-dimensional Ising model on a 53 lattice yields an excellent approximation to the partition function and can accurately predict its zeros near the critical points.
TL;DR: It is demonstrated that coordinate rotation techniques extend appreciably the time domain over which Monte Carlo methods are of use in the construction of such correlation functions.
Abstract: We consider in the present paper an extension of numerical path integral methods for use in computing finite temperature time correlation functions. We demonstrate that coordinate rotation techniques extend appreciably the time domain over which Monte Carlo methods are of use in the construction of such correlation functions.
01 Jan 1987
TL;DR: In this paper, a cross-linkable phenolic resol with N-methylol carbazole or a derivative thereof is proposed for laminating or as a metal cement.
Abstract: Cross-linkable phenolic resols are known but do not have good water resistance. Phenolic resols can be blended with N-methylol carbazole or a derivative thereof to give a cross-linkable material useful for laminating or as a metal cement.
TL;DR: In this paper, the momentum distribution and condensate fraction of liquid and solid 4He determined from Green's function Monte Carlo calculations using the HFDHE2 pair potential are described.
Abstract: The momentum distribution and condensate fraction of liquid and solid 4He determined from Green's function Monte Carlo calculations using the HFDHE2 pair potential are described. The one-body density matrix and the momentum distribution for liquid 3He derived from variational and fixed-node Green's function Monte Carlo calculations are also reported.
TL;DR: In this article, a new method for determining the pressure in Monte Carlo simulations of lattice chains is described, in which the pressure is related to the density of segments at a repulsive wall, is applicable over a wide range of densities and chain lengths.
Abstract: A new method for determining the pressure in Monte Carlo simulations of lattice chains is described, and preliminary results are presented The method, in which the pressure is related to the density of segments at a repulsive wall, is applicable over a wide range of densities and chain lengths Flory–Huggins theory is in good agreement with simulation results at high densities
TL;DR: A rigorous technique is presented that retains the computational efficiency of the drift-diffusion scheme and the rigor of a Monte Carlo treatment and is used in a new technique to couple Monte Carlo and drift- Diffusion models for computationally efficient global device simulation.
Abstract: Hybrid techniques for coupling Monte Carlo and drift-diffusion models for device simulation show excellent promise because of their computational efficiency. We present a rigorous technique for coupling the two models that retains the computational efficiency of the drift-diffusion scheme and the rigor of a Monte Carlo treatment. From regional Monte Carlo simulation, the position'dependent mobility, diffusion coefficient, and the energy-gradient field are evaluated for specific regions of common device structures where transient hot-electron effects are important, These are used in a new technique to couple Monte Carlo and drift-diffusion models for computationally efficient global device simulation.
TL;DR: In this paper, a method for path integration for real-time propagation is described, in which one distorts the path of the integration variables so that the kinetic energy part of the integrand is real.
Abstract: A method is described for Monte Carlo path integration that is valid for real time propagation. More specifically, it is shown how matrix elements of the complex‐time propagator e−βcH, βc=β/2+it/ℏ, can be evaluated by straightforward Monte Carlo for values t≫βℏ/2. The key feature is that one distorts the path of the integration variables so that the kinetic energy part of the integrand is real. This in turn means that the paths are complex valued, but it is shown that, at least for barrier‐type potentials, this causes no difficulties.
TL;DR: A Monte Carlo simulation is used to investigate the two-dimensional spin-1 Ising antiferromagnet in the presence of an external magnetic field and a single-ion potential, and no decomposition of the tricritical point is observed.
Abstract: A Monte Carlo simulation is used to investigate the two-dimensional spin-1 Ising antiferromagnet in the presence of an external magnetic field and a single-ion potential. Comparison is made between the results of this simulation and previous mean-field calculations. The phase diagram and the critical behavior of the model are discussed. In contrast to the mean-field picture, no decomposition of the tricritical point is observed.
TL;DR: In this paper, a distribution-free Monte Carlo testing procedure for preference independence is proposed. But this procedure does not use asymptotic theory and cannot be used to test preference homogeneity.
TL;DR: The behavior of a triangular Ising lattice-gas model with both two- and three-body coupling between nearest neighbors is studied using Monte Carlo methods and the phase diagrams are determined for a wide range of interactions.
Abstract: The behavior of a triangular Ising lattice-gas model with both two- and three-body coupling between nearest neighbors is studied using Monte Carlo methods. The phase diagrams in both field-temperature space and coverage-temperature space are determined for a wide range of interactions and are compared with the predictions obtained using various theoretical approaches.
01 Jun 1987
TL;DR: The conventional particle transport Monte Carlo algorithm is ill suited for modem vector supercomputers because the random nature of the particle transport process in the history based algorithm in hibits construction of vectors.
Abstract: The conventional particle transport MonteCarlo algorithm is ill suited for modemvector supercomputers because therandom nature of the particle transportprocess in the history based algorithm inhibits construction of vectors. An alternative, event-based algorithm is suitable forvectorization and has been used recentlyto achieve impressive gains in performance on vector supercomputers. This review describes the event-based algorithmand several variations of it Implementations of this algorithm for applications inparticle transport are described, and theirrelative merits are discussed. The implementation of Monte Carlo methods onmultiple vector parallel processors is considered, as is the potential of massivelyparallel processors for Monte Carlo particle transport simulations.