Abstract
We present an organic materials database (OMDB) hosting thousands of Kohn-Sham electronic band structures, which is freely accessible online at http://omdb.diracmaterials.org. The OMDB focus lies on electronic structure, density of states and other properties for purely organic and organometallic compounds that are known to date. The electronic band structures are calculated using density functional theory for the crystal structures contained in the Crystallography Open Database. The OMDB web interface allows users to retrieve materials with specified target properties using non-trivial queries about their electronic structure. We illustrate the use of the OMDB and how it can become an organic part of search and prediction of novel functional materials via data mining techniques. As a specific example, we provide data mining results for metals and semiconductors, which are known to be rare in the class of organic materials.
Highlights
Computational materials science based on ab initio methods has a long history of more than half a century
The organic materials database (OMDB) provides a more advanced electronic band structure search, which is described in the following subsection
We presented the new electronic structure database on organometallics and pure organic materials
Summary
Computational materials science based on ab initio methods has a long history of more than half a century. Development of the density functional theory (DFT) framework in the 1960s by Hohenberg and Kohn [1] and Kohn and Sham [2] marked a clear breakthrough in providing an approach that is a standard tool in modern materials science [3]. In this connection, a variety of approaches to estimate the electron density have been considered and implemented [4,5,6,7,8]. This approach can be viewed as a “one-compound-at-a-time” analysis
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