Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 18: Topical session: Integrated computational materials engineering for design of new materials IV
MM 18.3: Talk
Tuesday, March 8, 2016, 11:00–11:15, H39
Chemically-motivated coordinates and their potential role in efficient materials structure search — •Konstantin Krautgasser1, Chiara Panosetti1, Dennis Palagin2, Karsten Reuter1, and Reinhard Maurer3 — 1Technische Universität München — 2University of Oxford — 3Yale University
Finding energetically favorable, chemically relevant structures is a main challenge for computational materials discovery. Especially for reactions in heterogeneous catalysis and the design of hybrid inorganic-organic interfaces we generally encounter a structural complexity that cannot be treated by a manual search of minimum energy structures. We propose automatically created delocalized internal coordinates (DICs) that adapt to the local chemistry as a key tool to enable more efficient global structure screening. DICs can be straightforwardly constructed for gas-phase or adsorbed systems, molecular aggregates, crystals and complex interfaces. The ability to enforce arbitrary constraints facilitates the search in chemically-motivated subspaces. We present the construction procedure and shape of DIC displacements for a representative gas-phase system, an organic adsorbate, and a dense molecular overlayer. We implemented this in a Python package (winak) that can be interfaced with a multitude of electronic structure and molecular mechanics modelling tools. The modular framework of the package enables direct community contribution and connection of these coordinates with a number of different global optimization procedures.