Bayesian inference of atomistic structure in functional materials

Milica Todorović*, Michael U. Gutmann, Jukka Corander, Patrick Rinke

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

12 Sitaatiot (Scopus)
128 Lataukset (Pure)

Abstrakti

Tailoring the functional properties of advanced organic/inorganic heterogeneous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical simulation methods deliver accurate energies and properties for individual configurations, however, finding the most favourable configurations remains computationally prohibitive. We propose a ‘building block’-based Bayesian Optimisation Structure Search (BOSS) approach for addressing extended organic/inorganic interface problems and demonstrate its feasibility in a molecular surface adsorption study. In BOSS, a Bayesian model identifies material energy landscapes in an accelerated fashion from atomistic configurations sampled during active learning. This allowed us to identify several most favourable molecular adsorption configurations for C 60 on the (101) surface of TiO 2 anatase and clarify the key molecule-surface interactions governing structural assembly. Inferred structures were in good agreement with detailed experimental images of this surface adsorbate, demonstrating good predictive power of BOSS and opening the route towards large-scale surface adsorption studies of molecular aggregates and films.

AlkuperäiskieliEnglanti
Artikkeli35
Sivut1-7
Sivumäärä7
Julkaisunpj Computational Materials
Vuosikerta5
Numero1
DOI - pysyväislinkit
TilaJulkaistu - 18 maaliskuuta 2019
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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