Development of a Comprehensive Computed NMR. XAS, and EELS Spectra Resource within the Materials Project. (A spectroscopy “PDF” and Future Applications)

Dr. Alan K. Dozier, The National Institute for Occupational Safety and Health
August 9, 2017 at 2:30 pm
241 Compton
Event Description 

In a brief presentation lasting 30 to 40 minutes, we describe the development of an X-ray Absorption Spectroscopy (XAS), Electron Energy Loss Spectroscopy (EELS), and Nuclear Magnetic Resonance (NMR) resource within the Materials Project (MP) [1] database as part of the Local Spectroscopy Data Infrastructure Project [2] , a 5-year NSF-funded Data Infrastructure Building Blocks program, just launched in fall of 2017. This integration within the MP allows material properties and the associated spectroscopies to be calculated using NERSC (National Energy Research Scientific Computing Center) computing facilities and retrieved through either the user portal or the Representational State Transfer (REST) interface [1]. This ability to search the MP database through its REST interface and carry out a comparative analysis with experimental spectra introduces an efficiency in characterization that will aid in understanding material functionality in various technologically important areas including semiconductors, batteries, and reactions. User application development will be discussed utilizing the Material Project’s open source python based infrastructure. We have 30,000 XAS and EELS K-edge spectra computed so far. The NMR portion of the database seeks to use crystal structures to compute tensors (i.e., chemical shift, and quadrupolar) that help predict NMR spectra under a variety of experimental conditions. This resource is currently under development for a launch later in 2018.

  1. Shyue Ping Ong, Shreyas, Anubhav Jain, et al, Computational Materials Science, 97 (2015), p. 209.,
  2. NSF Award #1640899

Coffee: 2:15 pm, 241 Compton