The National Science Foundation (NSF), through its Mathematical and Physical Sciences (MPS) program (CFDA 47.049), awarded a $650,000 Project Grant to Yale University to develop new computational methods for simulating light-matter interactions in complex materials. Over a 5-year period from January 1, 2024 to December 31, 2028, the research team led by Dr. Tianyu Zhu will create a reliable and efficient toolbox for modeling spectroscopic properties of solid-state materials. This will involve formulating a Green's function quantum embedding method to enable the use of correlated excited state quantum chemistry tools in simulating photoemission spectra. The researchers will also develop a machine learning approach to enable efficient many-body Green's function calculations. The project aims to advance computational modeling capabilities in fields such as optoelectronics, solar energy, catalysis, and semiconductor development. Additionally, the team plans to incorporate the new methods into the open-source PySCF software package and conduct STEM outreach activities targeting K-12 and undergraduate students, including a computer game demonstration and summer research internships.
Mod # | Description | Reason For Modification | Federal Obligation (Click to sort descending) | Date (Click to sort ascending) |
|---|---|---|---|---|
| Not listed | $650.0k | 12/20/23 |