Online Pattern Search Tools for Organic Materials Database

ORAL

Abstract

We present two newly developed online search tools for electronic structure calculations contained within the Organic Materials Database (OMDB) [http://omdb.diracmaterials.org]. The tools allow for automatic online analysis of a large collection of electronic structures where the amount of data makes its manual inspection impracticable. The first tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures, which can be used to find realizations of functional materials characterized by a specific pattern in their electronic structure, for example, Dirac materials, characterized by a linear crossing of bands or topological insulators, characterized by a "Mexican hat" pattern. The second tool is designed to retrieve materials with similar density of states to a reference material. Using this tool we present search results for novel organic high-Tc superconductors. As a reference material, we use p-terphenyl, which was recently reported to exhibit transition temperatures in the order of 120 K.

*Swedish Research Council (638-2013-9243), the Knut and Alice Wallenberg Foundation, the European Research Council (DM-321031), Swedish National Infrastructure for Computing (SNIC) at the NSC at Linköping University and the HPCC North.

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Presenters

  • Stanislav Borysov

    • Nordita
    • Nordita, KTH Royal Institute of Technology and Stockholm University
    • NORDITA

Authors

  • Stanislav Borysov

    • Nordita
    • Nordita, KTH Royal Institute of Technology and Stockholm University
    • NORDITA

  • Richard Geilhufe

    • Nordita
    • Nordita, KTH Royal Institute of Technology and Stockholm University
    • NORDITA

  • Bart Olsthoorn

    • Nordita
    • NORDITA

  • Alexander Balatsky

    • NORDITA
    • Institute for Materials Science, Los Alamos National Laboratory
    • Nordita
    • Los Alamos Natl Lab
    • Nordita, KTH Royal Institute of Technology and Stockholm University; Institute for Materials Science, Los Alamos National Laboratory; Department of Physics, University of Conn
    • Instittute for Materials Science, Los Alamos National Laboratory
    • Institute for Materials Science, Los Alamos National Laboratory/Nordita/University of Connecticut