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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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TL;DR: In this paper, the authors used the sequential Monte Carlo quantum mechanics methodology to obtain the solvent effects on the Stokes shift of acetone in water, which is known before running into the costly quantum mechanical calculations.
Abstract: The sequential Monte Carlo quantum mechanics methodology is used to obtain the solvent effects on the Stokes shift of acetone in water. One of the great advantages of this methodology is that all the important statistical information is known before running into the costly quantum mechanical calculations. This advantage is discussed not only with respect to the statistical correlation between the different structures generated by the simulation but also in the proper identification of hydrogen bonds in liquids. To obtain the solvent effects in the Stokes shift of the n–π ∗ absorption transition of acetone in water, quantum-mechanical calculations are performed in super-molecular structures generated by NVT Monte Carlo simulation. The statistical correlation between configurations is analyzed using the auto-correlation function of the energy. The largest calculations include one acetone and 170 water molecules. One-hundred INDO/CIS super-molecular calculations are performed for each solvation shell to obtain the statistical average value. The calculated solvatochromic shift of the n–π ∗ absorption transition of acetone in water, compared to gas phase, is ∼1310 cm −1 in good agreement with the experimental blue shift of 1500±200 cm −1 . For the emission of the relaxed excited state, the calculated shift is ∼1850 cm −1 . The total calculated solvent effect on the Stokes shift of acetone in aqueous solution is thus 540 cm −1 . A detailed analysis of the sampling of the configurations obtained in the Monte Carlo simulation is made and it is shown that all results represent statistically converged values.

84 citations

Journal ArticleDOI
TL;DR: In this paper, a new representation of elastic electron-nucleus (Coulomb) multiple-scattering distributions is developed using the screened Rutherford cross section with the Moliere screening parameter as an example.
Abstract: A new representation of elastic electron–nucleus (Coulomb) multiple-scattering distributions is developed. Using the screened Rutherford cross section with the Moliere screening parameter as an example, a simple analytic angular transformation of the Goudsmit–Saunderson multiple-scattering distribution accounts for most of the structure of the angular distribution leaving a residual 3-parameter (path-length, transformed angle and screening parameter) function that is reasonably slowly varying and suitable for rapid, accurate interpolation in a computer-intensive algorithm. The residual function is calculated numerically for a wide range of Moliere screening parameters and path-lengths suitable for use in a general-purpose condensed-history Monte Carlo code. Additionally, techniques are developed that allow the distributions to be scaled to account for energy loss. This new representation allows “on-the-fly” sampling of Goudsmit–Saunderson angular distributions in a screened Rutherford approximation suitable for Class II condensed-history Monte Carlo codes.

84 citations

Journal ArticleDOI
TL;DR: In this paper, the coverage dependence of the jump and tracer diffusion coefficients is calculated for one-and two-dimensional lattice gases at very low (subcritical) temperatures.
Abstract: Collective surface diffusion of strongly interacting particles is simulated on the basis of an $n$-fold way kinetic Monte Carlo scheme. The coverage dependence of the jump and tracer diffusion coefficients is calculated for one- and two-dimensional lattice gases at very low (subcritical) temperatures. Results are compared with exact analytical ones and Monte Carlo simulations using the standard Metropolis algorithm. The method proves to be highly reliable to investigate surface diffusion at subcritical temperatures where phase coexistence in the adlayer occurs.

84 citations

Journal ArticleDOI
TL;DR: In this paper, Monte Carlo simulations of the equation of state and radial distribution function for a model fluid composed of hard spheroids are presented, where the model fluid is modeled as a spheroidean.

84 citations

Journal ArticleDOI
TL;DR: In this paper, a simple scheme for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations was described, which greatly reduced the variance of the local energy in all cases and slightly improved the variational energy.
Abstract: A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.

84 citations


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