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 dynamics simulations. They will apply these methods to study systems with significant nuclear quantum effects, including water clusters and condensed phase water, to elucidate the impacts on structural and vibrational properties. The research group will make software freely available through open-source packages PySCF and CP2K. Additionally, they will create an educational computational physical chemistry lab module to help undergraduate students better understand nuclear quantum effects. The five-year project began in December 2022.
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