In mathematics, a method originally used for calculating multiple integrals by means
of a
random sample. The method is used for numerical modelling of many-particle chemical systems, in
particular liquids; it is based on the equilibrium statistical mechanics theory. Observables
A are calculated as mean values over a great number (≅10
5 – 10
6) of instant configurations as determined by coordinates of the particles.
where
is the number of configurations. At the first stage, various configurations are randomly
generated and then those energetically un-realizable eliminated. An efficient search
for the most probable configurations to be entered into the above expression is provided
by the Metropolis algorithm based on the principle of Markov's chain theory. While
being elaborated for the study of equilibrium chemical systems,
MC method is also applied to studies of the dynamics of chemical reactions.
Source:
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
