Abstract
This paper discusses the Monte Carlo and Molecular Dynamics methods. Both methods are, in principle, simple. However, simple does not mean risk-free. In the literature, many of the pitfalls in the field are mentioned, but usually as a footnote --and these footnotes are scattered over many papers. The present paper focuses on the “dark side” of simulation: it is one big footnote. I should stress that “dark”, in this context, has no negative moral implication. It just means: under-exposed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
B.J. Alder, T.E. Wainwright, J. Chem. Phys. 27, 1208 (1957)
W.W. Wood, J.D. Jacobson, J. Chem. Phys. 27, 1207 (1957)
D.P. Landau, K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics, Second edition (Cambridge University Press, Cambridge, 2005)
M.J. Mandell, J. Stat. Phys. 15, 299 (1976)
M. Parrinello, A. Rahman, J. Appl. Phys. 52, 7182 (1981)
R. Najafabadi, S. Yip, Scripta Metall. 17, 1199 (1983)
L. Filion, M. Marechal, B. van Oorschot, D. Pelt, F. Smallenburg, M. Dijkstra, Phys. Rev. Lett. 103, 188302 (2009)
M.P. Allen, A.J. Masters, Mol. Phys. 79, 277 (1993)
M.P. Allen, Phys. Rev. E 47, 4611 (1993)
K. Binder, Phys. Rev. A 25, 1699 (1982)
S. Angioletti-Uberti, M. Ceriotti, P.D. Lee, M.W. Finnis, Phys. Rev. B 81, 125416 (2010)
K.S. Shing, K.E. Gubbins, Mol. Phys. 49, 1121 (1983)
C.H. Bennett, J. Comput. Phys. 22, 245 (1976)
S. Pronk, D. Frenkel, J. Chem. Phys. B 105, 6722 (2001)
N.B. Wilding, P. Sollich, A Monte Carlo method for chemical potential determination in single and multiple occupancy crystals, arXiv:1209.3228 (2012)
F. Smallenburg, L. Filion, M. Marechal, M. Dijkstra, Proc. Natl. Acad. Sci. U.S.A. 109, 17886 (2012)
D. Frenkel, Proc. Natl. Acad. Sci. U.S.A. 109, 17728 (2012)
B.M. Mladek, P. Charbonneau, D. Frenkel, Phys. Rev. Lett. 99, 235702 (2007)
M.M. Tai, Diabetes Care 17, 152 (1994)
G.O. Roberts, A. Gelman, W.R. Gilks, Ann. Appl. Prob. 7, 110 (1997)
A.W. Lees, S.F. Edwards, J. Phys. C 5, 1921 (1972)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Frenkel, D. Simulations: The dark side. Eur. Phys. J. Plus 128, 10 (2013). https://doi.org/10.1140/epjp/i2013-13010-8
Received:
Accepted:
Published:
DOI: https://doi.org/10.1140/epjp/i2013-13010-8