Efficient parametrization of complex molecule–surface force fields |
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| Authors: | David Z Gao Filippo Federici Canova Matthew B Watkins Alexander L Shluger |
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| Affiliation: | 1. Department of Physics and Astronomy, University College London, United Kingdom;2. Materials Physics Group, Advanced Institute for Materials Research, Tohoku University, Katahira, Sendai, Japan |
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| Abstract: | 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. |
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| Keywords: | QM/MM organic molecules genetic algorithm force field optimization |
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