Tutorial ET12—Advances in Synchrotron X-Ray and Quantum Monte Carlo Techniques with Applications to Functional Materials

This tutorial will be divided into two parts.  In the first part, the instructor will introduce advanced synchrotron x-ray techniques, focusing on latest developments in coherent x-ray scattering to image defects in solids.  In the second part, the instructor will introduce electronic-structure methods, focusing primarily on the latest advances in Quantum Monte Carlo techniques, with concrete examples on computing different types of properties in solids, relevant for energy materials.

1:30 pm
Advances in Coherent X-Ray Scattering Techniques
Dillon D. Fong

Synchrotron x-ray methods allow observation of the structure and behavior of materials in their native environment or while undergoing transitions. The continuing advances in x-ray sources are leading to considerable improvements in the coherence of the beam and will eventually enable direct imaging of a material in a non-destructive fashion with atomic-scale resolution. In this tutorial, we will discuss the application of different synchrotron x-ray techniques to the study of materials, with a focus on imaging defects and investigating real-time defect behavior. Examples of current and future experiments exploiting coherence will be provided.

3:00 pm BREAK

3:30 pm
Advances in Quantum Monte Carlo Methods for Solids
Luke Shulenburger

Predicting properties of materials for energy applications, such as batteries, fuel cells and photovoltaics, often stresses the capabilities of current electronic structure techniques, such as Density Functional Theory.  This tutorial will initially give a broad overview of electronic-structure methods that are used to compute such properties, focusing on their strengths and weaknesses.  It will then give a deep dive into the state-of-the-art of Quantum Monte Carlo techniques as applied to the condensed phase. Concrete examples will be shown from recent calculations pertaining to the properties of functional materials.

Instructors

• Dillon D. Fong, Argonne National Laboratory
• Luke Shulenburger, Sandia National Laboratories