Showing papers on "Monte Carlo molecular modeling published in 1981"
TL;DR: This book provides the first simultaneous coverage of the statistical aspects of simulation and Monte Carlo methods, their commonalities and their differences for the solution of a wide spectrum of engineering and scientific problems.
Abstract: From the Publisher:
Provides the first simultaneous coverage of the statistical aspects of simulation and Monte Carlo methods, their commonalities and their differences for the solution of a wide spectrum of engineering and scientific problems. Contains standard material usually considered in Monte Carlo simulation as well as new material such as variance reduction techniques, regenerative simulation, and Monte Carlo optimization.
2,776 citations
TL;DR: In this paper, a formalism for carrying out Monte Carlo calculations of field theories with both boson and fermion degrees of freedom is presented, and the structure of the effective action for a wide class of theories is studied.
Abstract: We present a formalism for carrying out Monte Carlo calculations of field theories with both boson and fermion degrees of freedom. The basic approach is to integrate out the fermion degrees of freedom and obtain an effective action for the boson fields to which standard Monte Carlo techniques can be applied. We study the structure of the effective action for a wide class of theories. We develop a procedure for making rapid calculations of the variation in the effective action due to local changes in the boson fields, which is essential for practical numerical calculations.
833 citations
TL;DR: In this paper, Monte Carlo methods were employed to study SU(2) Yang-Mills theory in the absence of fermions, on a lattice, at finite temperature.
365 citations
TL;DR: In this paper, a Monte Carlo method is presented which simulates the transport equations of joint probability density functions (pdf's) in turbulent flows, and the method can be used to solve the pdf equation for turbulent flows involving many chemical species and complex reaction kinetics.
Abstract: —A Monte Carlo method is presented which simulates the transport equations of joint probability density functions (pdf's) in turbulent flows. (Finite-difference solutions of the equations are impracticable, mainly because of the large dimensionality of the pdf's). Attention is focused on an equation for the joint pdf of chemical and thermodynamic properties in turbulent reactive flows. It is shown that the Monte Carlo method provides a true simulation of this equation, and that the amount of computation required increases only linearly with the number of properties considered. Consequently, the method can be used to solve the pdf equation for turbulent flows involving many chemical species and complex reaction kinetics. Test calculations are reported that demonstrate the method and determine the influence of the numerical parameters. The method is then used to calculate pdf's of temperature in a turbulent mixing layer, and the calculations are found to be in good agreement with the measurements o...
347 citations
TL;DR: In this paper, a method for evaluating transport coefficients in asymmetric geometries using the Monte Carlo method is developed for evaluating the transport coefficients of the stellarator, which is applied to the star.
Abstract: A method is developed for evaluating transport coefficients in asymmetric geometries using the Monte Carlo method. The method is applied to the stellarator.
339 citations
CERN1
TL;DR: In this paper, a possible extension of the Monte Carlo technique to systems with fermionic degrees of freedom is proposed. But the authors focus on the application to an elementary example.
215 citations
TL;DR: In this paper, a method for carrying out Monte Carlo calculations for field theories with fermion degrees of freedom is presented, and results for a simple one-dimensional model are given.
Abstract: A method is presented for carrying out Monte Carlo calculations for field theories with fermion degrees of freedom. As an example of our technique, results for a simple one-dimensional model are given.
131 citations
TL;DR: In this article, a new Monte Carlo approach applicable to systems with fermion and boson degrees of freedom is proposed, which reduces to doing Monte Carlo computations on a two-dimensional classical system with local interactions.
Abstract: A new Monte Carlo approach applicable to systems with fermion and boson degrees of freedom is proposed. The main advantage of the method is its speed: For systems in one space and one time dimension (1 + 1) the calculation reduces to doing Monte Carlo computations on a two-dimensional classical system with local interactions. Here the potential of the method is illustrated by application to various (1 + 1)-dimensional systems.
122 citations
TL;DR: In this paper, a Monte Carlo study of SAW's on a diluted diamond lattice is presented, and it is shown that the exponent does not change by dilution,v≈0.59 as in the undiluted case.
Abstract: A Monte Carlo study of SAW's on a diluted diamond lattice is presented. We find that the exponentv does not change by dilution,v≈0.59 as in the undiluted case, in contrast to the original conclusion of Chakrabarti and Kertesz. This result cannot be understood by the Harris criterion. At the percolation concentrationp
c
of the lattice we find a higher exponentv
pc
≈2/3. A scaling form of the crossover between these exponents nearp
c
is proposed and found to be consistent with the Monte Carlo results.
110 citations
TL;DR: In this paper, it was shown that a Monte Carlo renormalisation-group technique can be employed for direct renormalization of a system on a continuum, i.e. without restriction to a periodic lattice.
Abstract: It is shown that a Monte Carlo renormalisation-group technique can be employed for direct renormalisation of a system on a continuum, i.e. without restriction to a periodic lattice. For the problem of overlapping discs the authors find the critical area fraction sc=0.688+or-0.005 and the correlation-length critical exponent nu =1.33+or-0.07. The latter result indicates the regular-irregular lattice universality.
72 citations
TL;DR: In this article, the precise mathematical complexity of distributed phase systems with population balances and Monte-Carlo simulation methods is established, and the exact mathematical complexity can be found in Table 1.
TL;DR: The multi-spin-coding technique applied to the Monte Carlo simulation of the Ising model is presented in some detail, including a FORTRAN program, and its efficiency is confirmed.
TL;DR: In this article, the energy, specific heat, and the static density-density correlation functions for a one-dimensional lattice model at nonzero temperatures were calculated using a Monte Carlo technique.
Abstract: Starting from a genuine discrete version of the Feynman path-integral representation for the partition function, calculations have been made of the energy, specific heat, and the static density-density correlation functions for a one-dimensional lattice model at nonzero temperatures. A Monte Carlo technique has been used to calculate the temperature-dependent properties. The results are compared with exact calculations for short chains, the Hartree-Fock approximation, and a classical model.
TL;DR: In this paper, the mean square radii of the conformations with a given N are found to vary with N as Nν, where ν?1.23 and ν 0.92 in two and three dimensions, respectively.
Abstract: As a simple model of randomly branched polymers, we consider the different ways that N‐bond trees may be self‐avoidingly embedded on a lattice. A general Monte Carlo approach is developed and applied. The mean square radii of gyration of the conformations with a given N are found to vary with N as Nν, where ν?1.23 and ν?0.92 in two and three dimensions. The critical importance of volume exclusion for branched structures is discussed.
TL;DR: In this article, a Monte Carlo algorithm was designed for studying the stochastic behavior of large reaction-diffusion systems and compared with those obtained by a standard method for a solvable model system for which they calculate the mean concentration, the variance, and the spatial autocorrelation function of concentration.
Abstract: We present a Monte Carlo algorithm which is specially designed for studying the stochastic behavior of large reaction–diffusion systems. We compare its performance and results to those obtained by a standard method for a solvable model system for which we calculate the mean concentration, the variance, and the spatial autocorrelation function of concentration.
CERN1
TL;DR: In this paper, the results of Monte Carlo simulations for the two-dimensional O(3) non-linear sigma model were reported, and the estimates based on the combined use of the renormalization group and of the high temperature expansion were found to be in agreement with the data.
TL;DR: In this paper, the authors developed a formalism for carrying out Monte Carlo calculations on systems with coupled boson-fermion degrees of freedom and presented the results obtained using these techniques on some specific systems.
Abstract: We have recently developed a formalism for carrying out Monte Carlo calculations on systems with coupled boson-fermion degrees of freedom. Here we present the results obtained using these techniques on some specific systems. First the quantum-mechanics problem of a single boson coordinate linearly coupled to a fermion is studied. The fermion Green's function and the boson coordinate displacement are calculated and compared with exact results. Extending this analysis to a one-dimensional array, a field theory in one space and one imaginary time dimension is investigated. The fermion and boson Green's functions are calculated and compared with analytic results obtained in the limit where the bare boson frequency is much larger or much smaller than the characteristic fermion energies.
TL;DR: In this paper, a non-compact version of lattice QCD4 was studied by Monte Carlo simulation and it was shown that the model possesses asymptotic freedom but does not confine static quarks.
TL;DR: In this paper, phase diagrams for charge-one and charge-two scalar particles in compact QED were constructed using Monte Carlo methods on the ICL DAP computer, in agreement with the features predicted by Fradkin and Shenker and with known and new limiting cases.
TL;DR: In this paper, sampling procedures for enhancing the convergence of Monte Carlo simulations of dilute solutions have been analyzed and applied to modeling n-butane in a Lennard-Jones liquid at 25°C.
Abstract: Sampling procedures for enhancing the convergence of Monte Carlo simulations of dilute solutions have been analyzed and applied to modeling n‐butane in a Lennard‐Jones liquid at 25 °C. The efficiency of the procedures is compared for determining structural and thermodynamic properties of the solution including the trans–gauche equilibrium for the solute. Preferential sampling of the solute plus umbrella sampling with ’’chopped’’ rotational barriers is found to be a viable means for studying conformational equilibria in solution.
TL;DR: In this paper, a simulation method is described for the comparison of a molecular decomposition theory, based on the fundamental RRKM theory, with crossed molecular beam experiments, and the method is applied to the case with long-lived collision complexes surrounded by a centrifugal barrier.
TL;DR: In this article, the fermionic contribution to the effective action is a sum over simple closed loops in configuration space, which are much larger than the characteristic length of the problem are expected to be irrelevant.
TL;DR: It is shown that a non-iterative simulation procedure employing the importance sampling concept in which samples are taken from an arbitrary probability density function can lead to a system of equations which can be solved for a set of parameters of the true pdf.
TL;DR: In this article, a simple lattice model for a micelle is formulated and studied by Monte Carlo numerical methods for aggregates of 20, 30, and 50 chain molecules, and the density profiles are much broader than is usually assumed in conventional pictures of micelle structure and the average shape found to be distinctly aspherical.