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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 examined the roughening behavior of a shadowing model, with lateral growth, for (2 11)-dimensional systems, and showed that the growth exponent b51 for growth and b50 for etching is 1/z50.
Abstract: Through numerical calculations and Monte Carlo simulations, we examine the roughening behavior of a shadowing model, with lateral growth, for (2 11)-dimensional systems. The results show that the roughening growth exponent b51 for growth and b50 for etching. For the Monte Carlo simulation of the growth model, tall columns are formed, and the correlation length obeys j}(t2t 0) 1/z , with 1/z50.9360.1. For the Monte Carlo simulation of the etching model, we obtain 1/z50, and the height-height correlation function H(r )i s proportional to log(r) for r!j. The results are compared to previous computational studies of shadowing and to experimental studies of sputter deposition.
120 citations
TL;DR: A flexible and efficient program package written in C++, PROFASI, for simulating protein folding and aggregation, which is able to fold several peptides with about 20 residues, and has been used to study aggregation and force‐induced unfolding.
Abstract: We present a flexible and efficient program package written in C++, PROFASI, for simulating protein folding and aggregation. The systems are modeled using an all-atom description of the protein chains with only torsional degrees of freedom, and implicit water. The program package has a modular structure that makes the interaction potential easy to modify. The currently implemented potential is able to fold several peptides with about 20 residues, and has also been used to study aggregation and force-induced unfolding. The simulation methods implemented in PROFASI are Monte Carlo-based and include a semilocal move and simulated tempering. Adding new updates is easy. The code runs fast in both single- and multi-chain applications, as is illustrated by several examples.
120 citations
01 Jan 2008
TL;DR: In this article, the authors concentrate primarily on world-line methods with loop updates, for spins and also for spin-phonon systems, as well as on the auxiliary field quantum Monte Carlo (QMC) method.
Abstract: In this chapter we will concentrate primarily on world-line methods with loop updates, for spins and also for spin-phonon systems, as well as on the auxiliary field quantum Monte Carlo (QMC) method. Both approaches are based on a path integral formulation of the partition function which maps a d-dimensional quantum system onto a d+1 dimensional classical system. The additional dimension is nothing but the imaginary time. World-line based approaches for quantum spin systems offer a simple realization of the mapping from quantum to classical, and serve as a nice introduction to QMC methods for correlated systems. Auxiliary field QMC methods provide access to fermionic systems both at finite temperature and in the ground state. An important example is the Hirsch-Fye approach that allows for an efficient simulation of impurity models, such as the Kondo and Anderson models, and is widely used in the domain of dynamical mean field theories (DMFT).
120 citations
TL;DR: In this paper, nearly quantitative agreement between density functional theory DFT and diffusion Monte Carlo DMC calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof HSE screened-exchange hybrid functional.
Abstract: Nearly quantitative agreement between density functional theory DFT and diffusion Monte Carlo DMC calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof HSE screened-exchange hybrid functional. The HSE functional enables accurate computations on complex systems, such as defects, where traditional DFT may be inadequate and DMC calculation computationally unfeasible. The screened-exchange hybrid functional retains the benefits of earlier hybrid functionals in terms of treating strongly correlated insulators but unlike them it can be applied to metallic phases. This study concentrates on the DFT energetic predictions of point defects in silicon and on phase energy differences between the diamond and metallic -tin phases.
120 citations
TL;DR: In this article, a dynamic simulation of colloidal adsorption was developed to probe the effects of colloid interactions on the kinetics and extent of adorption, and pair potentials were used to characterize both particle-particle and particle-surface interactions.
Abstract: A dynamic simulation of colloidal adsorption has been developed to probe the effects of colloidal interactions on the kinetics and extent of adsorption. The simulation accounts for diffusion by Brownian dynamics to a homogeneous planar adsorption surface from a region of constant chemical potential. A grand canonical Monte Carlo routine is used periodically to re-equilibrate this region. Particle motion in the plane of the surface is subject to either unrestricted diffusion or zero diffusion. Deryaguin-Landau-Verwey-Overbeek pair potentials are used to characterize both particle–particle and particle–surface interactions. The pair potential parameters were chosen to mimic (separately) polystyrene latex microspheres and small globular proteins, two classes of charged colloidal particles for which experimental adsorption data exist. The simulation qualitatively captures the variation in adsorptive capacity with ionic strength distinct to each system: fractional coverage increases for polystyrene latex adsor...
119 citations