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Cover Image, Volume 34, Issue 13
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23301
Subject(s) - cover (algebra) , computer science , field (mathematics) , volume (thermodynamics) , citation , reaxff , force field (fiction) , algorithm , mathematics , artificial intelligence , library science , physics , chemistry , engineering , computational chemistry , interatomic potential , quantum mechanics , pure mathematics , molecular dynamics , mechanical engineering
The cover portrays the application of the metropolis Monte‐Carlo method used by E. Iype, M. Hütter, A. P. J. Jansen, S. V. Nedea, and C. C. M. Rindt on page 1143 to scale‐up DFT results to generate an MD reactive force field (ReaxFF). The tedious optimization problem of finding the global minimum in a high dimensional parameter space, often encountered in force field optimization problems, can be solved efficiently by this approach. The stochastic nature of the algorithm enables one to determine the optimum values for the parameters even when one does not have a good starting point.