منابع مشابه
First-passage kinetic Monte Carlo method.
We present an efficient method for Monte Carlo simulations of diffusion-reaction processes. Introduced by us in a previous paper [Phys. Rev. Lett. 97, 230602 (2006)], our algorithm skips the traditional small diffusion hops and propagates the diffusing particles over long distances through a sequence of superhops, one particle at a time. By partitioning the simulation space into nonoverlapping ...
متن کاملFirst-Passage Kinetic Monte Carlo. I: Method and Basic Theory
Tomas Oppelstrup, 2 Vasily V. Bulatov, Aleksandar Donev, Malvin H. Kalos, George H. Gilmer, and Babak Sadigh Lawrence Livermore National Laboratory, Livermore, California 94551, USA Royal Institute of Technology (KTH), Stockholm S-10044, Sweden Abstract In this first part of a series of two papers we present a new efficient method for Monte Carlo simulations of diffusion-reaction processes. Fir...
متن کاملSummary of Dynamic Lattice First-Passage Kinetic Monte Carlo
1 A First-Passage Kinetic Monte Carlo Method for Stochastic Reaction-Drift-Diffusion Systems [20, 19] 1 1.1 Biological Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1.2 Mathematical Background . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 1.3 Motivation and Methodology for Incorporating Drift into the FPKMC method 2 1.4 DL-FPKMC Results . . . . . . . . ....
متن کاملA First-Passage Kinetic Monte Carlo method for reaction-drift-diffusion processes
Stochastic reaction-diffusion models are now a popular tool for studying physical systems in which both the explicit diffusion of molecules and noise in the chemical reaction process play important roles. The Smoluchowski diffusion-limited reaction model (SDLR) is one of several that have been used to study biological systems. Exact realizations of the underlying stochastic processes described ...
متن کاملFirst-passage time approach to kinetic Monte Carlo simulations of metal (100) growth
A first-passage-time FPT approach to accelerate kinetic Monte Carlo KMC simulations of metal 100 epitaxial growth with fast edge diffusion is described. In our approach, the process of singly-bonded edge diffusion is replaced by a calculation of the first-passage time for an edge diffuser to be absorbed either by corner rounding or kink attachment, while the remaining activated processes are tr...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 2009
ISSN: 1539-3755,1550-2376
DOI: 10.1103/physreve.80.066701