Project Grant DESC0022364

This five-year, $312,500 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the expansion of open-source quantum dynamics and spectroscopy software. Specifically, Professor Li and team will enhance the Chronus Quantum platform to enable time-resolved spectroscopy capabilities for quantum chemistry calculations. This will include novel computational methods to simulate chemical processes exhibiting quantum...

Quantum Simulation Technologies Inc., doing business as Qsimulate, was awarded a $250,000 Project Grant from the Department of Energy Office of Science on February 14, 2022 to develop cloud-based low-scaling quantum chemistry simulations for materials. The grant is being carried out under the Office of Science Financial Assistance Program (CFDA #81.049), which aims to deliver scientific discoveries and tools to transform understanding of nature and advance U.S. energy and economic security....

The National Science Foundation Division of Chemistry awarded the University of Wisconsin-Madison $650,000 under the Mathematical and Physical Sciences program (CFDA 47.049) to develop methods for accurately and efficiently incorporating nuclear quantum effects into ab initio molecular dynamics simulations. Principal Investigator Dr. Yang Yang and his research group will continue developing Constrained Nuclear-Electronic Orbital Density Functional Theory and its integration with molecular...

This $375,000 Project Grant award from the National Science Foundation (NSF) Computer and Information Science and Engineering (CISE) program (CFDA 47.070) will fund a collaborative research project to develop software frameworks and libraries to more easily implement advanced quantum chemistry methods on emerging hardware. The project team from Georgia Tech, University of Georgia, Virginia Tech, and University of Memphis will create tools to efficiently handle the complex matrices and tensors in...

This Project Grant award, provided by the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049), supports theoretical and computational research to enhance the accuracy and efficiency of density functional theory (DFT) simulations for studying the electronic structure of materials. The research team at Stony Brook University will develop innovative machine learning-based approximations to the DFT exchange-correlation functional, with the goal of improving...

This Project Grant award from the National Science Foundation's (NSF) Computer and Information Science and Engineering (CISE) program supports a collaborative research effort led by Princeton University to expand the capabilities of the open-source Chronus Quantum (ChronusQ) software platform. The $294,053 award will enable the development of novel computational methods to simulate quantum dynamics and chemical processes with unprecedented accuracy, with applications in sustainable energy,...

This $152,500 Project Grant award from the National Science Foundation's (NSF) Computer and Information Science and Engineering (CISE) program (CFDA 47.070) will fund a collaborative research project to develop software infrastructure to more easily implement advanced quantum chemistry methods on emerging hardware. The project team from Georgia Tech, the University of Georgia, Virginia Tech, and the University of Memphis will create libraries to efficiently handle the complex mathematical...

The National Science Foundation awarded Quantum Simulation Technologies Inc. a $256,000 Project Grant under the NSF Technology, Innovation, and Partnerships program (CFDA 47.084) to develop a matrix product state-based fermionic quantum emulator. The emulator will enable simulation of quantum computations involving up to 100 spin orbitals or 50 electrons on classical computing hardware, an order of magnitude larger than currently possible. Quantum Simulation Technologies will complete a Python...

This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $529,999 in funding to Purdue University from June 15, 2023 to May 31, 2026. The award supports the development of advanced theories and methods for computer simulation of electronic structure of molecules and materials, with the goal of enabling highly accurate prediction of properties and interpretation of experiments for these systems. The key products and services to be...

This $298,507 federal Project Grant awarded by the National Science Foundation (NSF) Division of Materials Research will fund the development of two new open-source software packages for performing state-of-the-art quantum Monte Carlo simulations of electron-phonon interactions in strongly correlated quantum materials. The project, titled "ELEMENTS: Efficient Open-Source Packages for Non-Perturbative Simulations of Electron-Phonon Interactions in Quantum Materials", aims to fill a...