AFLOW: An Automatic Framework for High-throughput Materials Discovery
Abstract
Recent advances in computational materials science present novel opportunities for structure discovery and optimization including uncovering of unsuspected compounds and metastable structures, electronic structure, surface and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present AFLOW (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The AFLOW software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 14, 2011
- Accession Number
- ADA556917
Entities
People
- Gus L. Hart
- Junkai Xue
- Kesong Yang
- Michal Jahnatek
- Ohad Levy
- Richard H. Taylor
- Roman V. Chepulskii
- Shidong Wang
- Stefano Curtarolo
- Wahyu Setyawan
Organizations
- Duke University