title: Efficient parametrization of complex molecule-surface force fields.
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.
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street-London, United Kingdom.
authors.forename: David Z
authors.initials: DZ
authors.lastname: Gao
authors.affiliation: Materials Physics Group, Advanced Institute for Materials Research, Tohoku University, Katahira, Sendai, Japan.
authors.forename: Filippo
authors.initials: F
authors.lastname: Federici Canova
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street-London, United Kingdom.
authors.forename: Matthew B
authors.initials: MB
authors.lastname: Watkins
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street-London, United Kingdom.|Materials Physics Group, Advanced Institute for Materials Research, Tohoku University, Katahira, Sendai, Japan.
authors.forename: Alexander L
authors.initials: AL
authors.lastname: Shluger
keywords: QM/MM; force field; genetic algorithm; optimization; organic molecules