Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session H12: Computational Materials Design - Carbon-Related Materials
2:30 PM–5:30 PM,
Tuesday, March 6, 2018
LACC Room: 303B
Sponsoring Units: DMP DCOMP
Chair: Joel Varley, Lawrence Livermore National Laboratory
Abstract: H12.00009 : Online Pattern Search Tools for Organic Materials Database*
4:30 PM–4:42 PM
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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