Path Factorization Approach to Stochastic Simulations

Athènes, Manuel; Bulatov, Vasily V.

doi:10.1103/PhysRevLett.113.230601

Title: Path Factorization Approach to Stochastic Simulations

Authors:: Athènes, Manuel; Bulatov, Vasily V.

Publication Date:: Wed Dec 03 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1180526

Grant/Contract Number:: 09-ERD-005; AC52-07NA27344

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 113 Journal Issue: 23; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

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                    Athènes, Manuel, and Bulatov, Vasily V. Path Factorization Approach to Stochastic Simulations.  United States: N. p., 2014. 
Web.  doi:10.1103/PhysRevLett.113.230601.

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                    Athènes, Manuel, & Bulatov, Vasily V. Path Factorization Approach to Stochastic Simulations.  United States.  https://doi.org/10.1103/PhysRevLett.113.230601

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                    Athènes, Manuel, and Bulatov, Vasily V. Wed .  
"Path Factorization Approach to Stochastic Simulations".  United States.  https://doi.org/10.1103/PhysRevLett.113.230601.

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@article{osti_1180526,

  title        = {Path Factorization Approach to Stochastic Simulations},

  author       = {Athènes, Manuel and Bulatov, Vasily V.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.113.230601},

  journal      = {Physical Review Letters},

  number       = 23,

  volume       = 113,

  place        = {United States},

  year         = {Wed Dec 03 00:00:00 EST 2014},

  month        = {Wed Dec 03 00:00:00 EST 2014}

}

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Works referenced in this record:

Stochastic kinetic Monte Carlo algorithms for long-range Hamiltonians
journal, July 2004

Mason, D. R.; Rudd, R. E.; Sutton, A. P.
Computer Physics Communications, Vol. 160, Issue 2
DOI: 10.1016/j.cpc.2004.04.002

Rigorous synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth
journal, March 2005

Shim, Yunsic; Amar, Jacques G.
Physical Review B, Vol. 71, Issue 11
DOI: 10.1103/PhysRevB.71.115436

First-passage time approach to kinetic Monte Carlo simulations of metal (100) growth
journal, June 2010

Nandipati, Giridhar; Shim, Yunsic; Amar, Jacques G.
Physical Review B, Vol. 81, Issue 23
DOI: 10.1103/PhysRevB.81.235415

A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975

Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L.
Journal of Computational Physics, Vol. 17, Issue 1
DOI: 10.1016/0021-9991(75)90060-1

Path Summation Formulation of the Master Equation
journal, June 2006

Sun, Sean X.
Physical Review Letters, Vol. 96, Issue 21
DOI: 10.1103/PhysRevLett.96.210602

Dynamical integration of a Markovian web: A first passage time approach
journal, August 2007

Boulougouris, Georgios C.; Theodorou, Doros N.
The Journal of Chemical Physics, Vol. 127, Issue 8
DOI: 10.1063/1.2753153

Kinetic activation-relaxation technique
journal, October 2011

Béland, Laurent Karim; Brommer, Peter; El-Mellouhi, Fedwa
Physical Review E, Vol. 84, Issue 4
DOI: 10.1103/PhysRevE.84.046704

Sun Replies:
journal, October 2006

Sun, Sean X.
Physical Review Letters, Vol. 97, Issue 17
DOI: 10.1103/PhysRevLett.97.178902

Identification of novel diffusion cycles in B2 ordered phases by Monte Carlo simulation
journal, September 1997

Athènes, M.; Bellon, P.; Martin, G.
Philosophical Magazine A, Vol. 76, Issue 3
DOI: 10.1080/01418619708214023

Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems
journal, February 2011

Martínez, E.; Monasterio, P. R.; Marian, J.
Journal of Computational Physics, Vol. 230, Issue 4
DOI: 10.1016/j.jcp.2010.11.006

Reduction of chemical reaction networks through delay distributions
journal, March 2013

Barrio, Manuel; Leier, André; Marquez-Lago, Tatiana T.
The Journal of Chemical Physics, Vol. 138, Issue 10
DOI: 10.1063/1.4793982

Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations
journal, February 2007

Siclen, Clinton DeW Van
Journal of Physics: Condensed Matter, Vol. 19, Issue 7
DOI: 10.1088/0953-8984/19/7/072201

A Guide to First-Passage Processes
book, January 2001

Redner, Sidney
DOI: 10.1017/CBO9780511606014

T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
journal, October 2002

Bolhuis, Peter G.; Chandler, David; Dellago, Christoph
Annual Review of Physical Chemistry, Vol. 53, Issue 1
DOI: 10.1146/annurev.physchem.53.082301.113146

Path ensembles and path sampling in nonequilibrium stochastic systems
journal, September 2007

Harland, Ben; Sun, Sean X.
The Journal of Chemical Physics, Vol. 127, Issue 10
DOI: 10.1063/1.2775439

Exact stochastic simulation of coupled chemical reactions
journal, December 1977

Gillespie, Daniel T.
The Journal of Physical Chemistry, Vol. 81, Issue 25
DOI: 10.1021/j100540a008

Graph transformation method for calculating waiting times in Markov chains
journal, June 2006

Trygubenko, Semen A.; Wales, David J.
The Journal of Chemical Physics, Vol. 124, Issue 23
DOI: 10.1063/1.2198806

Effects of atomic mobilities on phase separation kinetics: a Monte-Carlo study
journal, June 2000

Athènes, M.; Bellon, P.; Martin, G.
Acta Materialia, Vol. 48, Issue 10
DOI: 10.1016/S1359-6454(00)00060-4

Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains
journal, March 2011

Serebrinsky, Santiago A.
Physical Review E, Vol. 83, Issue 3
DOI: 10.1103/PhysRevE.83.037701

Transition path sampling algorithm for discrete many-body systems
journal, March 2012

Mora, Thierry; Walczak, Aleksandra M.; Zamponi, Francesco
Physical Review E, Vol. 85, Issue 3
DOI: 10.1103/PhysRevE.85.036710

Calculating rate constants and committor probabilities for transition networks by graph transformation
journal, May 2009

Wales, David J.
The Journal of Chemical Physics, Vol. 130, Issue 20
DOI: 10.1063/1.3133782

Cu-precipitation kinetics in $α − Fe$ from atomistic simulations: Vacancy-trapping effects and Cu-cluster mobility
journal, December 2007

Soisson, Frédéric; Fu, Chu-Chun
Physical Review B, Vol. 76, Issue 21
DOI: 10.1103/PhysRevB.76.214102

Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
journal, January 2003

Moler, Cleve; Van Loan, Charles
SIAM Review, Vol. 45, Issue 1
DOI: 10.1137/S00361445024180

Monte Carlo Algorithms with Absorbing Markov Chains: Fast Local Algorithms for Slow Dynamics
journal, January 1995

Novotny, M. A.
Physical Review Letters, Vol. 74, Issue 1
DOI: 10.1103/PhysRevLett.74.1

Diffusion on Demand to Control Precipitation Aging: Application to Al-Mg-Si Alloys
journal, June 2014

Pogatscher, S.; Antrekowitsch, H.; Werinos, M.
Physical Review Letters, Vol. 112, Issue 22
DOI: 10.1103/PhysRevLett.112.225701

Transition path sampling for discrete master equations with absorbing states
journal, September 2012

Eidelson, Nathan; Peters, Baron
The Journal of Chemical Physics, Vol. 137, Issue 9
DOI: 10.1063/1.4747338

An energy basin finding algorithm for kinetic Monte Carlo acceleration
journal, April 2010

Puchala, Brian; Falk, Michael L.; Garikipati, Krishna
The Journal of Chemical Physics, Vol. 132, Issue 13
DOI: 10.1063/1.3369627

Simulation de l'evolution des defauts dans un reseau par le methode de monte-carlo
journal, January 1974

Lanore, Jeanne-Marie
Radiation Effects, Vol. 22, Issue 3
DOI: 10.1080/10420157408230773

Temperature behavior of tracer diffusion in amorphous materials: A random-walk approach
journal, July 1990

Limoge, Y.; Bocquet, J. L.
Physical Review Letters, Vol. 65, Issue 1
DOI: 10.1103/PhysRevLett.65.60

Stochastic Processes in Physics and Chemistry
journal, February 1983

Van Kampen, N. G.; Reinhardt, William P.
Physics Today, Vol. 36, Issue 2
DOI: 10.1063/1.2915501

Path-Based Approach to Random Walks on Networks Characterizes How Proteins Evolve New Functions
journal, August 2013

Manhart, Michael; Morozov, Alexandre V.
Physical Review Letters, Vol. 111, Issue 8
DOI: 10.1103/PhysRevLett.111.088102

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Similar Records

Title: Path Factorization Approach to Stochastic Simulations

Citation Formats

Stochastic kinetic Monte Carlo algorithms for long-range Hamiltonians journal, July 2004

Rigorous synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth journal, March 2005

First-passage time approach to kinetic Monte Carlo simulations of metal (100) growth journal, June 2010

A new algorithm for Monte Carlo simulation of Ising spin systems journal, January 1975

Path Summation Formulation of the Master Equation journal, June 2006

Dynamical integration of a Markovian web: A first passage time approach journal, August 2007

Kinetic activation-relaxation technique journal, October 2011

Sun Replies: journal, October 2006

Identification of novel diffusion cycles in B2 ordered phases by Monte Carlo simulation journal, September 1997

Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems journal, February 2011

Reduction of chemical reaction networks through delay distributions journal, March 2013

Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations journal, February 2007

A Guide to First-Passage Processes book, January 2001

T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark journal, October 2002

Path ensembles and path sampling in nonequilibrium stochastic systems journal, September 2007

Exact stochastic simulation of coupled chemical reactions journal, December 1977

Graph transformation method for calculating waiting times in Markov chains journal, June 2006

Effects of atomic mobilities on phase separation kinetics: a Monte-Carlo study journal, June 2000

Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains journal, March 2011

Transition path sampling algorithm for discrete many-body systems journal, March 2012

Calculating rate constants and committor probabilities for transition networks by graph transformation journal, May 2009

Cu-precipitation kinetics in α − Fe from atomistic simulations: Vacancy-trapping effects and Cu-cluster mobility journal, December 2007

Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later journal, January 2003

Monte Carlo Algorithms with Absorbing Markov Chains: Fast Local Algorithms for Slow Dynamics journal, January 1995

Diffusion on Demand to Control Precipitation Aging: Application to Al-Mg-Si Alloys journal, June 2014

Transition path sampling for discrete master equations with absorbing states journal, September 2012

An energy basin finding algorithm for kinetic Monte Carlo acceleration journal, April 2010

Simulation de l'evolution des defauts dans un reseau par le methode de monte-carlo journal, January 1974

Temperature behavior of tracer diffusion in amorphous materials: A random-walk approach journal, July 1990

Stochastic Processes in Physics and Chemistry journal, February 1983

Path-Based Approach to Random Walks on Networks Characterizes How Proteins Evolve New Functions journal, August 2013

Stochastic kinetic Monte Carlo algorithms for long-range Hamiltonians
journal, July 2004

Rigorous synchronous relaxation algorithm for parallel kinetic Monte Carlo simulations of thin film growth
journal, March 2005

First-passage time approach to kinetic Monte Carlo simulations of metal (100) growth
journal, June 2010

A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975

Path Summation Formulation of the Master Equation
journal, June 2006

Dynamical integration of a Markovian web: A first passage time approach
journal, August 2007

Kinetic activation-relaxation technique
journal, October 2011

Sun Replies:
journal, October 2006

Identification of novel diffusion cycles in B2 ordered phases by Monte Carlo simulation
journal, September 1997

Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems
journal, February 2011

Reduction of chemical reaction networks through delay distributions
journal, March 2013

Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations
journal, February 2007

A Guide to First-Passage Processes
book, January 2001

T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
journal, October 2002

Path ensembles and path sampling in nonequilibrium stochastic systems
journal, September 2007

Exact stochastic simulation of coupled chemical reactions
journal, December 1977

Graph transformation method for calculating waiting times in Markov chains
journal, June 2006

Effects of atomic mobilities on phase separation kinetics: a Monte-Carlo study
journal, June 2000

Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains
journal, March 2011

Transition path sampling algorithm for discrete many-body systems
journal, March 2012

Calculating rate constants and committor probabilities for transition networks by graph transformation
journal, May 2009

Cu-precipitation kinetics in $α − Fe$ from atomistic simulations: Vacancy-trapping effects and Cu-cluster mobility
journal, December 2007

Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
journal, January 2003

Monte Carlo Algorithms with Absorbing Markov Chains: Fast Local Algorithms for Slow Dynamics
journal, January 1995

Diffusion on Demand to Control Precipitation Aging: Application to Al-Mg-Si Alloys
journal, June 2014

Transition path sampling for discrete master equations with absorbing states
journal, September 2012

An energy basin finding algorithm for kinetic Monte Carlo acceleration
journal, April 2010

Simulation de l'evolution des defauts dans un reseau par le methode de monte-carlo
journal, January 1974

Temperature behavior of tracer diffusion in amorphous materials: A random-walk approach
journal, July 1990

Stochastic Processes in Physics and Chemistry
journal, February 1983

Path-Based Approach to Random Walks on Networks Characterizes How Proteins Evolve New Functions
journal, August 2013