Deyu Lu

Deyu Lu is a Physicist with continuing appointment at the Center for Functional Nanomaterials (CFN), Brookhaven National Laboratory, a position held since 2018, and concurrently serves as an Adjunct Professor in the Department of Materials Science and Engineering at Stony Brook University since 2012. His work bridges theoretical physics and materials engineering through advanced computational methodologies.

Dr. Lu's educational background includes:

• B.S. in Physics, Tsinghua University, China, 1997
• M.S. in Physics, Chinese Academy of Sciences, 2000
• Ph.D. in Physics, University of Illinois at Urbana-Champaign, 2000

His research centers on developing first-principles computational methods including density functional theory and many-body perturbation theory to investigate materials properties. Current focus areas encompass catalytic behavior of 2D zeolites, computational modeling of X-ray spectroscopy (XPS/XAS/XES) for catalysis and battery systems, and machine learning applications for structure-property relationship analysis. This work positions him at the intersection of computational physics, materials characterization, and data science.

Analysis of his 2017-2024 publications reveals a progressive integration of machine learning with spectroscopic techniques, particularly in X-ray absorption analysis. Key contributions include the Lightshow Python package for computational spectroscopy inputs and methods for decoding structure-spectrum relationships using physically constrained latent spaces, demonstrating significant advancement in data-driven materials characterization.

Within Brookhaven's CFN, Dr. Lu actively contributes to the Theory/Computation group and has organized multiple workshops at NSLS-II and CFN User Meetings, including the 2023 Workshop on X-ray Absorption Spectroscopy Curation, the 2022 Symposium on Electronic Structure of Nanomaterials honoring Dr. Mark Hybertsen, and 2021-2022 workshops on machine learning for battery development and X-ray scattering.