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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 saddle-point binding energies of a many-body embedded-atom method (EAM) potential are modeled by simple pair interactions on rigid lattice, and these microscopic parameters are integrated in a Monte Carlo scheme.
Abstract: The precipitation kinetics in alloys is now widely studied at a microscopic scale, using Monte Carlo simulations and simple energetic and diffusion models. In the present paper, we first test the assumptions of these models, in the case of the copper precipitation in α-iron, using static relaxation of a many-body embedded-atom-method (EAM) potential. In dilute alloys, the EAM configurational energies can be described by simple pair interactions on rigid lattice. The EAM vacancy migration barriers are reproduced by saddle-point binding energies which are very sensitive to both the nature of the jumping atom and that of the first neighbors of the saddle point. Finally, these microscopic parameters are integrated in a Monte Carlo scheme. The dependence of the saddle-point binding energies on the local atomic configurations modifies the relative mobility of small Cu clusters and Cu monomers. At high temperature, it leads to a slowing down of the precipitation by a constant ratio of on the time scale, but at low temperature, the kinetic pathway is dramatically modified.

96 citations

Journal ArticleDOI
TL;DR: In this paper, the angular-momentum projection operator was used to transform nonlocal potentials based on angular momentum projection operators into local, yet angular momentum dependent, pseudo-heuristics by modifying the kinetic energy operator.
Abstract: Nonlocal potentials based on angular-momentum projection operators can be transformed into local, yet angular-momentum dependent, pseudo-Hamiltonians by modifying the kinetic energy operator. Ionic pseudo-Hamiltonians of this type can replace core electrons in atomic calculations. Their use in Green's-Function Monte Carlo simulations gives accurate electron affinities, ionization, and binding energies for second-row atoms and diatomics. This opens the way to quantum simulations of many condensed-matter systems.

96 citations

Journal ArticleDOI
TL;DR: In this article, the Euler forward difference scheme is used to correlate the density at any height to that of a central spatial element, and an analytical expression for the long range corrections to configurational energy, normal pressure, surface tension, and chemical potential of an inhomogeneous system with two planar interfaces is developed.
Abstract: Expressions for the long range corrections to configurational energy, normal pressure, surface tension, and chemical potential of an inhomogeneous system with two planar interfaces are developed. Applying the Euler forward difference scheme to correlate the density at any height to that of a central spatial element separates the corrections into two parts: one relates directly to the central local density, and another is due to the density differences between the central local value and those around the central spatial element. An analytical expression is obtained for the first part when the Lennard-Jones potential function is adopted in the evaluation. Variations of these properties along the normal direction are illustrated in terms of the equilibrium density profiles obtained from Monte Carlo simulations performed at T*=0.90 and T*=1.15.

96 citations

Journal ArticleDOI
TL;DR: In this article, a closed formula for the self-correlation (intranecklace) radial distribution function is derived from the Feynman-Hibbs model in view of its importance in determining quantum structure factors and the great difficulty in computing it accurately via pathintegral calculations.
Abstract: This paper addresses unexplored aspects of the Feynman-Hibbs Gaussian picture and the ħ2- and ħ4-effective potentials obtainable from that model. Thermodynamic and structural properties are compared with their path-integral counterparts. In particular, a closed formula for the self-correlation (intranecklace) radial distribution function is derived from the Feynman-Hibbs model in view of, first, its importance in determining quantum structure factors and, second, the great difficulty in computing it accurately via path-integral calculations. In order to assess the reliability of the ħ2- and ħ4-potentials, neon liquid and helium-4 gas are studied for new state points with the corresponding semiclassical and ‘exact’ path-integral Monte Carlo simulations. As regards thermodynamics, energies, pressures and also specific heats at constant volume are reported. Structural results cover necklace radii of gyration, and instantaneous, linear response and self-correlation radial distribution functions. Comparison wi...

95 citations

Journal ArticleDOI
TL;DR: A Monte Carlo method for determining the volume of a molecule is described and this method in combination with a graph-theoretical algorithm is used to detect internal cavities and surface clefts of molecules.
Abstract: In this paper, we describe a Monte Carlo method for determining the volume of a molecule. A molecule is considered to consist of hard, overlapping spheres. The surface of the molecule is defined by rolling a probe sphere over the surface of the spheres. To determine the volume of the molecule, random points are placed in a three-dimensional box, which encloses the whole molecule. The volume of the molecule in relation to the volume of the box is estimated by calculating the ratio of the random points placed inside the molecule and the total number of random points that were placed. For computational efficiency, we use a grid-cell based neighbor list to determine whether a random point is placed inside the molecule or not. This method in combination with a graph-theoretical algorithm is used to detect internal cavities and surface clefts of molecules. Since cavities and clefts are potential water binding sites, we place water molecules in the cavities. The potential water positions can be used in molecular dynamics calculations as well as in other molecular calculations. We apply this method to several proteins and demonstrate the usefulness of the program. The described methods are all implemented in the program McVol, which is available free of charge from our website at http://www.bisb.uni-bayreuth.de/software.html.

95 citations


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