Chuntian Cao
Research Staff 3 Computational, Comput. Sci. Mach. Learning, Computational Science Initiative
Brookhaven National Laboratory
Computational Science Initiative
Bldg. 725, Room 199
P.O. Box 5000
Upton, NY 11973-5000
Education | Appointments | Highlights
Education
Ph.D. in Materials Science and Engineering, Stanford Univerisity (2018)
B.S. in Applied Physics, University of Science and Technology of China (2012)
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
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 Initiative
Bldg. 725, Room 199
P.O. Box 5000
Upton, NY 11973-5000
