Numerical Assessment of Theoretical Error Estimates in Coarse-Grained Kinetic Monte Carlo Simulations: Application to Surface Diffusion

Abhijit Chatterjee; Dionisios G. Vlachos; Markos A. Katsoulakis

doi:10.1615/intjmultcompeng.v3.i1.50

Numerical Assessment of Theoretical Error Estimates in Coarse-Grained Kinetic Monte Carlo Simulations: Application to Surface Diffusion

International Journal for Multiscale Computational Engineering ◽

10.1615/intjmultcompeng.v3.i1.50 ◽

2005 ◽

Vol 3 (1) ◽

pp. 59-70 ◽

Cited By ~ 6

Author(s):

Abhijit Chatterjee ◽

Dionisios G. Vlachos ◽

Markos A. Katsoulakis

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Surface Diffusion ◽

Error Estimates ◽

Kinetic Monte Carlo ◽

Coarse Grained ◽

Theoretical Error ◽

Numerical Assessment ◽

Kinetic Monte Carlo Simulations

Download Full-text

Mean square displacements with error estimates from non-equidistant time-step kinetic Monte Carlo simulations

Computer Physics Communications ◽

10.1016/j.cpc.2015.02.006 ◽

2015 ◽

Vol 191 ◽

pp. 119-124 ◽

Cited By ~ 6

Author(s):

Mikael Leetmaa ◽

Natalia V. Skorodumova

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Error Estimates ◽

Kinetic Monte Carlo ◽

Mean Square ◽

Time Step ◽

Kinetic Monte Carlo Simulations

Download Full-text

Coarse-grained Langevin approximations and spatiotemporal acceleration for kinetic Monte Carlo simulations of diffusion of interacting particles

Chinese Annals of Mathematics Series B ◽

10.1007/s11401-009-0219-x ◽

2009 ◽

Vol 30 (6) ◽

pp. 653-682 ◽

Cited By ~ 2

Author(s):

Sasanka Are ◽

Markos A. Katsoulakis ◽

Anders Szepessy

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Coarse Grained ◽

Interacting Particles ◽

Kinetic Monte Carlo Simulations

Download Full-text

Bulk and surface diffusion of neodymium in alpha-uranium: Ab initio calculations and kinetic Monte Carlo simulations

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2021.153307 ◽

2021 ◽

pp. 153307

Author(s):

Chao Jiang ◽

Larry K. Aagesen ◽

David Andersson ◽

Christopher Matthews ◽

Fergany Badry

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Ab Initio Calculations ◽

Ab Initio ◽

Surface Diffusion ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

Download Full-text

Effects of Surface Diffusion in Electrocatalytic CO2 Reduction on Cu Revealed by Kinetic Monte Carlo Simulations

The Journal of Chemical Physics ◽

10.1063/5.0068517 ◽

2021 ◽

Author(s):

Jinghan Li ◽

Ilaria Maresi ◽

Yanwei Lum ◽

Joel W. Ager III

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Surface Diffusion ◽

Kinetic Monte Carlo ◽

Font Size ◽

Kinetic Monte Carlo Simulations

Download Full-text

Simulating the Radio-Frequency Dielectric Response of Relaxor Ferroelectrics: Combination of Coarse-Grained Hamiltonians and Kinetic Monte Carlo Simulations

Physical Review Letters ◽

10.1103/physrevlett.116.247601 ◽

2016 ◽

Vol 116 (24) ◽

Cited By ~ 1

Author(s):

Grégory Geneste ◽

L. Bellaiche ◽

Jean-Michel Kiat

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Radio Frequency ◽

Dielectric Response ◽

Kinetic Monte Carlo ◽

Relaxor Ferroelectrics ◽

Coarse Grained ◽

Kinetic Monte Carlo Simulations

Download Full-text

Stochastic Perturbation Algorithms for Kinetic Monte Carlo Simulations

SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo ◽

10.1051/snamc/201403407 ◽

2014 ◽

Author(s):

Hyung Jin Shim

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Stochastic Perturbation ◽

Kinetic Monte Carlo Simulations

Download Full-text

Zero-variance schemes for kinetic Monte Carlo simulations

The European Physical Journal Plus ◽

10.1140/epjp/s13360-020-00387-8 ◽

2020 ◽

Vol 135 (5) ◽

Cited By ~ 1

Author(s):

Davide Mancusi ◽

Andrea Zoia

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulations

Download Full-text

Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni- X ( X = Re, W, Ta) alloys

Physical Review Materials ◽

10.1103/physrevmaterials.2.123403 ◽

2018 ◽

Vol 2 (12) ◽

Cited By ~ 3

Author(s):

Maximilian Grabowski ◽

Jutta Rogal ◽

Ralf Drautz

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Vacancy Diffusion ◽

Kinetic Monte Carlo Simulations

Download Full-text

Kinetic Monte Carlo Simulations of the Grain-surface Back-diffusion Effect

The Astrophysical Journal ◽

10.3847/1538-4357/aa6ea7 ◽

2017 ◽

Vol 840 (2) ◽

pp. 61 ◽

Cited By ~ 10

Author(s):

Eric R. Willis ◽

Robin T. Garrod

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Kinetic Monte Carlo ◽

Back Diffusion ◽

Diffusion Effect ◽

Kinetic Monte Carlo Simulations ◽

Grain Surface

Download Full-text

Effect of quantum confinement of surface electrons on an atomic motion on nanoislands:Ab initiocalculations and kinetic Monte Carlo simulations

Physical Review B ◽

10.1103/physrevb.78.041405 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 7

Author(s):

A. S. Smirnov ◽

N. N. Negulyaev ◽

L. Niebergall ◽

W. Hergert ◽

A. M. Saletsky ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Quantum Confinement ◽

Kinetic Monte Carlo ◽

Atomic Motion ◽

Surface Electrons ◽

Kinetic Monte Carlo Simulations

Download Full-text