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Efficient parametrization of complex molecule–surface force fields
Author(s) -
Gao David Z.,
Federici Canova Filippo,
Watkins Matthew B.,
Shluger Alexander L.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23904
Subject(s) - transferability , parametrization (atmospheric modeling) , force field (fiction) , ab initio , surface (topology) , density functional theory , molecule , statistical physics , scheme (mathematics) , field (mathematics) , slab , computer science , computational chemistry , physics , mathematics , quantum mechanics , chemistry , mathematical analysis , geometry , logit , machine learning , geophysics , pure mathematics , radiative transfer
We present an efficient scheme for parametrizing complex molecule–surface force fields from ab initio data. The cost of producing a sufficient fitting library is mitigated using a 2D periodic embedded slab model made possible by the quantum mechanics/molecular mechanics scheme in CP2K. These results were then used in conjunction with genetic algorithm (GA) methods to optimize the large parameter sets needed to describe such systems. The derived potentials are able to well reproduce adsorption geometries and adsorption energies calculated using density functional theory. Finally, we discuss the challenges in creating a sufficient fitting library, determining whether or not the GA optimization has completed, and the transferability of such force fields to similar molecules. © 2015 Wiley Periodicals, Inc.