SimNANO Wiki

Methods of Simulation

Monographs & textbooks

  • M.E.J. Newman, G.T. Barkema, Monte Carlo Methods in Statistical Physics, Oxford University Press, (1999).
  • A Guide to Monte Carlo Simulations is Statistical Physics, D. P. Landau, and K. Binder, Cambridge University Press, (2002) First published 2000

Kinetic Monte Carlo

Basic Algorithms

  • A. B. Bortz, M. H. Kalos, and J. L. Lebowitz, J. Comp. Phys. 17, 10 (1975).
  • P.A. Maksym, Semicon. Sci. Technol. 3, 594 (1988).

Transition Dynamics Algorithm (TDA)
  • T. Ala-Nissila, J. Kjoll, S.C. Ying, Phys. Rev. B 46 (1992) 846
  • I Vattulainen, J. Merikoski, T. Ala-Nissila, S.C. Ying, Phys. Rev. B 57 (1998) 1896

Bond Counting Algorithm
  • M. Schroeder, P ©milauer, and D. Wolf, Phys. Rev. B, 55, 10814 (1997)
  • U. Kochler, C. Jensen, A. C. Schindler et al., Phil. Mag. B, 80, 283 (2000)

Off-Lattice KMC
  • "Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table", H. Jonsson et al. J. Chem. Phys. 115, 6957 (2001).
  • "A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth", F. Much, M. Ahr, M. Biehl, W. Kinzel, Comp. Phys. Comm. 147, 226-229 (2002).

Parallel KMC
  • "Parallel Monte Carlo simulations of epitaxial growth", N. Haider, S. A. Khaddaj, M. R, Wilby and D. D. Vvedensky, Computers in Physics. 9, 85-86 (1995).

Reviews
  • "Numerical simulations in the theory of crystal growth", M. Kotrla, Comp. Phys. Comm. 97, 82-100 (1996).

Accelerated Molecular Dynamics

Reviews

  • "Extending the Time Scale in Atomistic Simulation of Materials", A.F. Voter, F. Montalenti and T.C. Germann, Annu. Rev. Mater. Res., 32, 321 (2002). [ PDF file ]

Temperature Accelerated Dynamics
  • "Temperature-Accelerated Dynamics for Simulation of Infrequent Events", M.R. Sørensen and A.F. Voter, J. Chem. Phys. 112, 9599 (2000). [ publisher's page ]

More information can be found here.

Multiscale Simulations

  • G. Lu and E. Kaxiras, An Overview of Multiscale Simulations of Materials. [ PDF file ]

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