Join us for an online Condensed Matter Physics seminar on Thursday 
with Mark Hybertsen (Brookhaven National Lab, USA).

Title: Theory & Computation at Work in a Nanoscience Center: Excited  States, Machine Learning & X-ray Absorption

Date/Time: Thursday, October 15, 2020 at 16:00 Kigali time (GMT+2)

Speaker: Mark S. Hybertsen (Center for Functional Nanomaterials, 
Brookhaven National Laboratory)

Zoom link: 
https://us02web.zoom.us/meeting/register/tZYsfuitrjwjHdyDrTSRp4MOuXQgbgav2ouZ

Abstract: The Center for Functional Nanomaterials operates a broad 
array of facilities for nanoscience research on behalf of the US 
Department of Energy. We fulfill our dual mission through internal 
nanoscience research and by supporting external users who carry out 
their nanoscience research supported by our staff. I lead the Theory 
and Computation Group and represent our computational facilities, 
available for external access.  Today, I will briefly introduce our 
facility and the user program.  Then I will introduce some ways in 
which modern materials theory methods have impact in nanoscience. 

In  particular, I will describe recent pilot projects where theoretical 
computation of X-ray absorption spectra is utilized to understand 
material properties revealed by X-ray measurements [1,2]. X-ray 
spectroscopy is particularly well suited to probe nanostructured 
materials, including advanced experiments in which those materials can be probed in situ or under operating conditions. It is both atomically specific and it encodes local structure of the surrounding atoms.  Our research combines theoretical tools to compute spectra from materials with machine learning approaches to solve the inverse problem of structure inference.

Work performed in part at the Center for Functional Nanomaterials, 
which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704.
[1] M. R. Carbone, et al., Phys. Rev. Mater. 3, 033604 (2019).
[2] D. Yan, et al., Nano Lett. 19, 3457, (2019).