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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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Journal ArticleDOI
TL;DR: In this article, the use of the Monte Carlo method within the Materials Studio application is surveyed, which integrates a large number of modules for molecular simulation. Several of these modules work by generating...
Abstract: We survey the use of the Monte Carlo method within the Materials Studio application, which integrates a large number of modules for molecular simulation. Several of these modules work by generating...

238 citations

Journal ArticleDOI
TL;DR: In this article, a method for estimating the free energy and entropy of an assembly of particles is described, which is done by using Metropolis Monte Carlo techniques to generate energy distributions from which we may calculate the absolute volume of configuration space corresponding to a given energy, and thus the configuration integral.
Abstract: A method is described for estimating the free energy and entropy of an assembly of particles. This is done by using Metropolis Monte Carlo techniques to generate energy distributions from which we may calculate the absolute volume of configuration space corresponding to a given energy, and thus the configuration integral. One incidentally obtains the thermodynamic quantities over a wide range of reduced temperature. It is particularly easy to apply the method to particles having hard cores, and calculations are reported for hard spheres with Coulombic forces.

238 citations

Journal ArticleDOI
TL;DR: In this paper, the authors generalize the recently developed diagrammatic Monte Carlo techniques for quantum impurity models from an imaginary time to a Keldysh formalism suitable for real-time and nonequilibrium calculations.
Abstract: We generalize the recently developed diagrammatic Monte Carlo techniques for quantum impurity models from an imaginary time to a Keldysh formalism suitable for real-time and nonequilibrium calculations. Both weak-coupling and strong-coupling based methods are introduced, analyzed, and applied to the study of transport and relaxation dynamics in interacting quantum dots.

237 citations

Journal ArticleDOI
TL;DR: In this paper, an improved method for generating configurations according to the SU(2) heatbath distribution, which is also a central component of the SI(3) “quasi-heatbath” method of Cabibbo and Marinari, is presented.

237 citations

Journal ArticleDOI
TL;DR: In this paper, a Monte Carlo algorithm for doing simulations in classical statistical physics in a different way is described, where instead of sampling the probability distribution at a fixed temperature, a random walk is performed in energy space to extract an estimate for the density of states.
Abstract: We describe a Monte Carlo algorithm for doing simulations in classical statistical physics in a different way. Instead of sampling the probability distribution at a fixed temperature, a random walk is performed in energy space to extract an estimate for the density of states. The probability can be computed at any temperature by weighting the density of states by the appropriate Boltzmann factor. Thermodynamic properties can be determined from suitable derivatives of the partition function and, unlike “standard” methods, the free energy and entropy can also be computed directly. To demonstrate the simplicity and power of the algorithm, we apply it to models exhibiting first-order or second-order phase transitions.

237 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202313
202242
20212
20203
20198
201853