Projects

Current Projects

  • Developing Advanced Methods for Nuclear Quantum Effects on Emergent Phenomena in Molecular and Condensed-Phase Systems. (SciDAC DOE BES). 10/2025 - 09/2029. Total Award Amount: $10 million. Role: co-PI and HPC Lead. [Website]

  • Many-Body Methods, Spectroscopies, and Dynamics for Molecular Polaritonic Systems (DOE BES). 10/2022 - 09/2026. Total Award Amount: $5.25 million. Role: Key Personnel. [Website]

  • SPEC: Scalable Predictive methods for Excitations and Correlated phenomena (DOE BES). 10/2017 - 09/2026. Total Award Amount: $14.8 million. Role: Key personnel since 2017 and Co-PI and Computer Science Task Lead since 2021. [Website]

  • The Quantum Science Center. (DOE ASCR). 10/2025 - 09/2030. Lead Institution: Oakridge National Laboratory. Total Award Amount: $125 million. Role: Key Personnel. [Website]

  • Embedding quantum computing into many-body frameworks for strongly correlated molecular and materials systems. (DOE BES QIS). 10/2018 - 09/2026. Total Award Amount: $5.675 million. Role: Lead developer of tensor infrastructure.

  • DOE ASCR Leadership Computing Challenge (ALCC) award. Advanced Modeling for Two-Dimensional Materials and Transition Metal Oxides. 07/2025 - 06/2026. Role: co/proxy-PI and HPC Lead. Awarded 250,000 node-hours on Aurora and 275,000 node hours on Frontier.

  • DOE ASCR Leadership Computing Challenge (ALCC) award. Exploring Exascale Quantum Chemical Methods for Transition Metal Chemistry. 07/2024 - 06/2025. Role: co/proxy-PI and HPC Lead. Awarded 146,000 node-hours on Aurora and 313,442 node hours on Frontier.

Past projects

  • Transferring exascale computational chemistry to cloud computing and emerging hardware technologies (TEC4) (DOE BES). 10/2023 - 09/2025. Total Award Amount: $7.5 million. Role: co-PI and HPC Thrust Lead. [Website]

  • NWChemEx: Tackling Chemical, Materials and Biomolecular Challenges in the Exascale Era (DOE ASCR ECP). 10/2016 - 12/2023. Total Award Amount: $8.82 million. Role: Key personnel. [ECP Page]

  • DOE INCITE award: Deciphering the Mysteries of Hydrogen Bonding in Water. (DOE Office of Science). 2021. Role: Co-PI. Awarded 250,000 node-hours on Summit.