Argonne National Laboratory

Upcoming Events

Leveraging First-Principles Modeling for X-Ray Data Inversion

February 20, 2017 1:00PM to 2:00PM
Maria Chan and Kendra Letchworth-Weaver (NST)
Building 401, Room A1100
APS Scientific Computation Seminar

Abstract: The determination of atomistic structures from X-ray diffraction, scattering, and spectroscopic data is challenging because of the complexity of configurational space. In this talk, we will discuss the use of first principles and first-principles-based modeling, in conjunction with various optimization approaches, to accelerate the process. Examples include single- and multiple-objective inversion of PDF data, and resolution of thin-film and solid-liquid interface structures from CTR data.