Topic
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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TL;DR: In this article, the diffusion Monte Carlo method is used to simulate vibrational states for HF and DF monomers and dimers, and ground state energies, dissociation energies, and vibrational motions are discussed on the basis of the simulations.
Abstract: The diffusion Monte Carlo method is used to simulate vibrational states for HF and DF monomers and dimers. Ground state energies, dissociation energies, and vibrational motions are discussed on the basis of the simulations. Vibrational frequencies for the dimer are calculated using a mean field, local mode analysis, local mode variational calculations, and direct excited state diffusion Monte Carlo simulations. A tunneling splitting calculation is done using a fixed node simulation. Three different potential surfaces are used for the calculations and results are compared with the available experimental data. One of the surfaces is modified on the basis of the calculations to give improved agreement with experiment.
79 citations
TL;DR: The method is based on a Monte Carlo algorithm applied to the translational and rotational degrees of freedom of the probe fragment and could consistently reproduce the complex found in the crystal structure searching from random initial positions in cubes about the binding site.
79 citations
TL;DR: In this article, a new and faster Total Monte Carlo (TMC) method for the propagation of nuclear data uncertainties in Monte Carlo nuclear simulations is presented, which addresses the main drawba...
Abstract: A new and faster Total Monte Carlo (TMC) method for the propagation of nuclear data uncertainties in Monte Carlo nuclear simulations is presented (the fast TMC method). It addresses the main drawba...
79 citations
TL;DR: In this paper, a continuum-configurational-bias method for Monte Carlo simulations is employed for the generation of large samples of many-chain n-alkane systems with chain lengths of 11, 24 and 71 carbon atoms.
Abstract: The recently introduced continuum-configurational-bias method for Monte Carlo simulations is employed for the generation of large samples of many-chain n-alkane systems with chain lengths of 11, 24 and 71 carbon atoms. The simulations are used to investigate the adequacy of representing methylene groups as united-atom Lennard-Jones interaction sites, and to test the configurational-bias approach against traditional random moves and reptation moves with respect to the computational efficiency and numerical stability of the calculated ensemble averages. The results of simulations with constant pressure, temperature, and number of molecules demonstrate that, with an appropriate mixture of different types of Monte Carlo moves, an efficient and stable strategy can be obtained. Adjustment of the Lennard-Jones parameters leads to results that are in good agreement with experimental data for the density of liquid alkanes over a large temperature interval.
79 citations
TL;DR: In this article, a Monte Carlo analysis of the inverse radiation problem is presented for inhomogeneous planar media, and the profile of the single scattering albedo is obtained from the inverse analysis.
79 citations