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Dynamic Monte Carlo method

About: Dynamic Monte Carlo method is a research topic. Over the lifetime, 13294 publications have been published within this topic receiving 371256 citations.


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Journal ArticleDOI
TL;DR: In this paper, a modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length over short and long alkanes.
Abstract: A Monte Carlo simulation study has been conducted to assess the ability of recently proposed force fields to predict orthobaric densities, second virial coefficients, and P-V-T data for short and long alkanes. A new, modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length.

425 citations

Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
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

Journal ArticleDOI
TL;DR: In this article, Monte Carlo statistical mechanics simulations have been carried out with the TIP3P, SPC, and TIP4P models for liquid water at 13 temperatures from −50°C to 100°C at 1 atm.
Abstract: Monte Carlo statistical mechanics simulations have been carried out with the TIP3P, SPC, and TIP4P models for liquid water at 13 temperatures from −50°C to 100°C at 1 atm. Long runs with 512 water molecules provided definitive results for densities. Although the TIP4P model yields a flat region in the density profile and a temperature of maximum density near −15°C, the SPC and TIP3P models show monotonically increasing density with decreasing temperature. Results for heats of vaporization, isothermal compressibilities, and coefficients of thermal expansion and their convergence characteristics are also reported. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1179–1186, 1998

406 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202311
202233
20201
20198
201852
2017306