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First-Passage Kinet...
First-Passage Kinetic Monte Carlo method
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- Oppelstrup, Tomas, 1977- (author)
- KTH,Numerisk Analys och Datalogi, NADA
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Bulatov, Vasily V. (author)
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Donev, Aleksandar (author)
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Kalos, Malvin H. (author)
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Gilmer, George H. (author)
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- Sadigh, Babak (author)
- KTH,Fysik
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(creator_code:org_t)
- 2009
- 2009
- English.
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In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics. - 1063-651X .- 1095-3787. ; 80:6, s. 066701-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- We present a new effcient method for Monte Carlo simulations of diusion-reaction processes. First introduced by us in [Phys. Rev. Lett., 97:230602, 2006], the new algorithm skips the traditionalsmall diusion hops and propagates the diusing particles over long distances through asequence of super-hops, one particle at a time. By partitioning the simulation space into nonoverlappingprotecting domains each containing only one or two particles, the algorithm factorizesthe N-body problem of collisions among multiple Brownian particles into a set of much simplersingle-body and two-body problems. Ecient propagation of particles inside their protective domainsis enabled through the use of time-dependent Green's functions (propagators) obtained assolutions for the rst-passage statistics of random walks. The resulting Monte Carlo algorithmis event-driven and asynchronous; each Brownian particle propagates inside its own protectivedomain and on its own time clock. The algorithm reproduces the statistics of the underlyingMonte-Carlo model exactly. Extensive numerical examples demonstrate that for an importantclass of diusion-reaction models the new algorithm is effcient at low particle densities, whereother existing algorithms slow down severely.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Brownian motion; Green's function methods; Monte Carlo methods; N-body problems; reaction-diffusion systems
- Defects and diffusion
- Defekter och diffusion
Publication and Content Type
- ref (subject category)
- art (subject category)
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