The National Science Foundation (NSF) Division of Chemistry awarded a $449,457 Project Grant to the University of Delaware to develop new computational methods for modeling molecular polaritons. These are hybrid states that arise from the interaction between molecules and confined light inside optical cavities, which have shown promise for controlling chemical reactions and energy transfer. The project aims to advance the theoretical modeling of polariton chemistry by integrating molecular...
The University of Rochester received a $490,637 three-year Project Grant award from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences federal grant program (CFDA 47.049) to develop new theoretical approaches for simulating quantum dynamics of polariton photochemistry processes. Dr. Pengfei Huo and his research group will use the funding to create accurate and direct simulation methods for molecule-cavity hybrid systems, investigating dynamics to...
The National Science Foundation (NSF) awarded a $350,069 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) program to the University of Rochester to develop an analog quantum simulator for modeling the dynamics of open quantum systems. The objective is to create a platform using semiconductor quantum dots and quantum electronic circuits that can simulate the dissipative dynamics of excitons in molecular systems, such as those found in photosynthetic complexes or Hubbard...
This Project Grant award, valued at $376,379.00 and funded by the National Science Foundation (NSF) under its Mathematical and Physical Sciences program (CFDA 47.049), supports research on the dynamics of few-body quantum systems. The key objectives are to develop a quantum mechanical treatment of the time evolution of small atomic and molecular systems, in order to reveal few-body phenomena and improve understanding of larger system dynamics. The research will focus on two main areas: (1)...
This Project Grant award from the National Science Foundation (NSF) Computer and Information Science and Engineering (CISE) program (CFDA 47.070) provides $300,000 to develop cyberinfrastructure products that integrate constrained nuclear-electronic orbital (CNEO) functionalities into widely used computational chemistry software packages. The project aims to implement CNEO-DFT and CNEO-MD methods as modular extensions in open-source software like PySCF, NWChem, and CP2K. These products will...
This $150,000 National Science Foundation project grant supports collaborative research at the University of North Carolina at Chapel Hill to develop GPU-accelerated first-principles simulation techniques for modeling exciton dynamics in complex materials systems. Funded through NSF's Mathematical and Physical Sciences program (CFDA 47.049), the three-year award running from August 2022 to July 2025 will advance the scientific understanding needed to design novel photovoltaic and...
The National Science Foundation (NSF) awarded a $551,908 Project Grant under the Mathematical and Physical Sciences program (CFDA 47.049) to the University of Florida. The funding supports the development and implementation of advanced quantum-mechanical methods for molecular spectroscopy and chemical kinetics calculations, with a focus on open-shell molecules. The research will produce cutting-edge software to enable highly accurate simulations of open-shell systems relevant to environmental,...
This $131,226 federal Project Grant award was provided by the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) to Oregon State University (OSU). The grant supports the development of new computational methods for simulating how molecules in complex environments like solvents and proteins interact with light. This research aims to provide insights into the mechanisms of biological light-harvesting and the design of fluorescent proteins for biomedical...
The University of Oklahoma received a $444,855 Project Grant award from the National Science Foundation Division of Chemistry on September 1, 2021 to complete the project by August 31, 2024. The award falls under the Mathematical and Physical Sciences program (CFDA 47.049), which aims to promote progress in these fields and strengthen the nation's scientific enterprise. Under this award, the University of Oklahoma will develop spin-adiabatic approaches for studying spin-crossing reactions...
This $150,000 project grant from the National Science Foundation's Office of Advanced Cyberinfrastructure, under the Computer and Information Science and Engineering program (CFDA 47.070), will support the development of GPU-accelerated first-principles simulation techniques to model exciton dynamics in complex materials systems over three years. Led by the University of Illinois at Urbana-Champaign, the collaborative research effort will implement novel methods for describing quantum-mechanical...