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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Book•
01 Jan 1979
TL;DR: This book provides an introduction to Monte Carlo simulations in classical statistical physics and is aimed both at students beginning work in the field and at more experienced researchers who wish to learn more about Monte Carlo methods.
Abstract: This book provides an introduction to Monte Carlo simulations in classical statistical physics and is aimed both at students beginning work in the field and at more experienced researchers who wish to learn more about Monte Carlo methods. The material covered includes methods for both equilibrium and out of equilibrium systems, and common algorithms like the Metropolis and heat-bath algorithms are discussed in detail, as well as more sophisticated ones such as continuous time Monte Carlo, cluster algorithms, multigrid methods, entropic sampling and simulated tempering. Data analysis techniques are also explained starting with straightforward measurement and error-estimation techniques and progressing to topics such as the single and multiple histogram methods and finite size scaling. The last few chapters of the book are devoted to implementation issues, including discussions of such topics as lattice representations, efficient implementation of data structures, multispin coding, parallelization of Monte Carlo algorithms, and random number generation. At the end of the book the authors give a number of example programmes demonstrating the applications of these techniques to a variety of well-known models.
2,765 citations
31 Aug 1986
TL;DR: An integral equation is presented which generalizes a variety of known rendering algorithms and a new form of variance reduction, called Hierarchical sampling, which may be an efficient new technique for a wide variety of monte carlo procedures.
Abstract: We present an integral equation which generalizes a variety of known rendering algorithms. In the course of discussing a monte carlo solution we also present a new form of variance reduction, called Hierarchical sampling and give a number of elaborations shows that it may be an efficient new technique for a wide variety of monte carlo procedures. The resulting rendering algorithm extends the range of optical phenomena which can be effectively simulated.
2,631 citations
TL;DR: This purpose of this introductory paper is to introduce the Monte Carlo method with emphasis on probabilistic machine learning and review the main building blocks of modern Markov chain Monte Carlo simulation.
Abstract: This purpose of this introductory paper is threefold. First, it introduces the Monte Carlo method with emphasis on probabilistic machine learning. Second, it reviews the main building blocks of modern Markov chain Monte Carlo simulation, thereby providing and introduction to the remaining papers of this special issue. Lastly, it discusses new interesting research horizons.
2,579 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