Topic
Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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TL;DR: A new algorithm for the simulation of statistical systems that produces a random walk through configurations of a constant total energy and is applicable to systems of both discrete and continuous variables.
Abstract: A new algorithm for the simulation of statistical systems is presented. The procedure produces a random walk through configurations of a constant total energy. It is computationally simple and applicable to systems of both discrete and continuous variables.
429 citations
Journal Article•
TL;DR: It is shown that requirements for the accurate modeling of engineering flows are best met by a new molecular model called the variable hard sphere, or VHS, model, and the necessary kinetic theory for the application of this model is presented.
Abstract: The computational and physical requirements for the successful application of the direct simulation Monte-Carlo method to typical engineering flows, as opposed to earlier applications to artificial test cases, are discussed. An outline is given of the changes that have occurred in the program structure as a result of both altered requirements and advances in computer technology. The accumulated experience from applications of the classical molecular models is reviewed. It is shown that requirements for the accurate modeling of engineering flows are best met by a new molecular model called the variable hard sphere, or VHS, model, The necessary kinetic theory for the application of this model is presented.
424 citations
TL;DR: In this paper, a Monte Carlo procedure based on a discrete point representation of the path integral for the density matrix is explored, and it is found that the variance of the estimator used to evaluate the energy grows as the square root of the number of discrete points used, and is therefore to be avoided in highly quantum mechanical systems.
Abstract: A Monte Carlo procedure based on a discrete point representation of the path integral for the density matrix is explored. It is found that the variance of the estimator used to evaluate the energy grows as the square root of the number of discrete points used, and is therefore to be avoided in highly quantum mechanical systems, where the number of discrete points must be large. A new energy estimator based on the virial theorem is proposed and shown to be well behaved. The main points of the paper are illustrated, using the harmonic oscillator as an example.
422 citations
TL;DR: A novel factorization method involving probabilistic ideas is described briefly, and it is suggested that this method should be considered as a viable alternative to traditional factorization methods.
Abstract: We describe briefly a novel factorization method involving probabilistic ideas.
413 citations
TL;DR: In this paper, an a priori calculation of the energy, specific heat and radial distribution function of liquid water at 25°C was made using the Monte Carlo technique and an intermolecular pair potential determined by Rowlinson from the properties of ice and steam.
408 citations