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First-Passage Kinetic Monte Carlo method
KTH, School of Computer Science and Communication (CSC), Numerical Analysis and Computer Science, NADA.
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2009 (English)In: Physical Review E. Statistical, Nonlinear, and Soft Matter Physics: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, ISSN 1063-651X, E-ISSN 1095-3787, Vol. 80, no 6, 066701- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 80, no 6, 066701- p.
Keyword [en]
Brownian motion; Green's function methods; Monte Carlo methods; N-body problems; reaction-diffusion systems
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-11570DOI: 10.1103/PhysRevE.80.066701ISI: 000273228000084Scopus ID: 2-s2.0-72449169547OAI: oai:DiVA.org:kth-11570DiVA: diva2:277776
Note
Uppdaterad från manuskript till artikel: 20100805 QC 20100805Available from: 2009-11-20 Created: 2009-11-20 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Simulation of relaxation processes in complex condensed matter systems: Algorithmic and physical aspets
Open this publication in new window or tab >>Simulation of relaxation processes in complex condensed matter systems: Algorithmic and physical aspets
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis summarizes interrelated simulation studies of three different physical phenomena. The three topics are: simulation of work hardening of materials using dislocation dynamics, investigation of anomalous diffusion in supercooled liquids using molecular dynamics,and kinetic Monte-Carlo simulation of annealing of radiation damaged materials. All three topics require special algorithms in order to enable physically relevant simulations. The author's contributionconsists of development, implementation, and optimization of these algorithms, as well as interpretation of simulation results.

Place, publisher, year, edition, pages
Stockholm: KTH, 2009. ix, 27 p.
Series
Trita-CSC-A, ISSN 1653-5723 ; 2009:21
National Category
Condensed Matter Physics Computational Mathematics Materials Engineering Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-11574 (URN)978-91-7415-515-0 (ISBN)
Public defence
2009-12-10, D3, main building, Lindstedsvägen 3, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100805Available from: 2009-11-20 Created: 2009-11-20 Last updated: 2010-08-05Bibliographically approved

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