Automated Characterization of Chemical Bonding in Inorganic Crystals.
Abstract
We propose two interrelated projects that would (i) enhance capabilities of the UT Austin Partial Charge Analysis Code, bader, and (ii) expand the growing list of materials properties served through the AFLOW.org repositories. Specifically, the bader package will be expanded to include an analysis of the charge density critical points, through which chemical bonding can be characterized. The procedure will be integrated into the high-throughput ab-initio framework AFLOW, and validated against the plethora of compounds stored in the AFLOW.org repositories. The critical points, along with other bonding properties, will be published online via AFLOW.org and made accessible through the AFLOW RESTful API. These descriptors capture chemical information mostly orthogonal to existing properties, and thus are expected to offer substantialenhancement of machine-learning methods powering materials-design workflows.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jul 26, 2018
- Source ID
- N000141812573
Entities
People
- Stefano Curtarolo
Organizations
- Duke University
- Office of Naval Research
- United States Navy