Chuntian Cao
Research Staff 3 Computational, Computational Science: Artific, Computational Science
Brookhaven National Laboratory
Computational Science
Bldg. 725, Room 199
P.O. Box 5000
Upton, NY 11973-5000
Education | Appointments | Highlights
Education
Ph.D., Materials Science and Engineering, Stanford Univerisity (2018)
B.S., Applied Physics, University of Science and Technology of China (2012)
M.S., Online Master of Science in Computer Science (OMSCS), Georgia Institute of Technology (2025)
Professional Appointments
05/2024 - Present, Assistant Computational Scientist, Brookhaven National Laboratory
05/2021 – 05/2024, Research Associate in Computational Science Initiative, Brookhaven National Laboratory
01/2021 – 05/2021, PostDoc in Chemical and Biological Engineering, University of Colorado Boulder
05/2018 – 12/2020, PostDoc in Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory
Research Highlights
Develop and apply neural network potentials to model complex material systems with ab initio accuracy, enabling large-scale molecular dynamics (MD) simulations. This approach provides atomic-level insights into structural and transport properties across a wide range of materials.
https://journals.aps.org/prxenergy/abstract/10.1103/PRXEnergy.4.023004
https://www.bnl.gov/newsroom/news.php?a=122451
Related work: https://www.science.org/doi/full/10.1126/sciadv.ady6869
Simulate X-ray absorption spectroscopy (XAS) using first-principles methods. This work enables accurate modeling of spectral signatures, providing atomic-level insights into electronic structure and local chemical environment.
https://www.cell.com/cell-reports-physical-science/fulltext/S2666-3864(24)00145-0
https://pubs.acs.org/doi/full/10.1021/acsami.4c14388
Brookhaven National Laboratory
Computational Science
Bldg. 725, Room 199
P.O. Box 5000
Upton, NY 11973-5000
