Karol Kowalski
Principal Investigator
Laboratory Fellow, Computational Scientist, Pacific Northwest National Laboratory

Karol Kowalski is an expert in advancing electronic structure methods and parallel algorithms for many-body methods, and applying these formalisms to tackle complex chemical processes. An important part of his research portfolio is associated with the development of scalable implementations of many-body formulations describing correlated behavior of electrons in molecular systems. In particular, he has developed implementations of quantum chemical methods capable of taking advantage of hundreds of thousands of processors with the concurrent utilization of various types of accelerators. 

Ajay Panyala
Science Thrust 1 Lead
Computer Scientist, Pacific Northwest National Laboratory

Ajay Panyala is currently a computer scientist in the High Performance Computing group at Pacific Northwest National Laboratory. He is one of the lead developers of the Tensor Algebra for Many-body Methods (TAMM) library for exascale computing systems, which is currently used in NWChemEx and ExaChem quantum chemistry packages.

Chao Yang
Science Thrust 2 Lead
Senior Scientist, Applied Mathematics, Lawrence Berkeley National Laboratory

Chao Yang joined Lawrence Berkeley National Laboratory in 2000 and is currently a senior scientist. His core expertise is in numerical linear algebra, optimization, large-scale data analysis, and high-performance computing. Over the last several years, he has successfully used techniques developed in these areas to solve problems in electronic structure calculations, nuclear structure calculations, cavity design for accelerator models, single-particle analysis for cryo-electron microscopy, single molecular diffractive imaging, phase retrieval, ptychography, etc.

Eric Bylaska
Science Thrust 3 Lead
Chemist, Pacific Northwest National Laboratory

Eric Bylaska is a theoretical physical chemist with more than 20 years of experience in geochemical, actinide, chemical, and environmental research. His research areas include the study of aqueous ions, the degradation of volatile organic compounds in the subsurface, and the structure and reactivity of solvated mineral surfaces.

James Ang
Science Thrust 1 Co-lead
Chief Scientist for Computing, Pacific Northwest National Laboratory

James (Jim) Ang is the Chief Scientist for Computing in the Physical and Computational Sciences Directorate at Pacific Northwest National Laboratory (PNNL). Jim’s primary role is to serve as PNNL’s Sector Lead for the Department of Energy Office of Science Advanced Scientific Computing Research (ASCR) Office. At PNNL, the ASCR portfolio includes over a dozen research and development projects in computer science, applied mathematics, networking, and computational modeling and simulation. 

P. Saday Sadayappan
Science Thrust 1 Co-lead
Professor, School of Computing, University of Utah, with a Joint Appointment at Pacific Northwest National Laboratory

Saday Sadayappan's primary research interests center around complier optimization for high performance computing, the optimization of sparse/dense matrix/tensor computations, scalable machine learning, and algorithm-architecture co-design optimization.

Nicholas Bauman
Science Thrust 2 Co-lead
Chemist, Pacific Northwest National Laboratory

As a research scientist at Pacific Northwest National Laboratory, Bauman's interests largely center around developing, implementing, and applying low-cost wave function methods and models for reducing the dimensionality of problems in a robust and computationally efficient manner. He is especially interested in seeing these methods being developed and utilized on modern computer architectures, such as near-term exascale systems and the rapidly developing field of quantum computers.

Sutanay Choudhury
Science Thrust 2 Co-lead
Data Scientist, Pacific Northwest National Laboratory

Sutanay Choudhury is a staff scientist at Pacific Northwest National Laboratory with 10+ years of experience in large-scale graph analytics and machine learning. His research focuses on learning high-fidelity representations of structure from complex data sources and development of methods for reasoning and prediction.

Nathan Baker
Product Leader, Azure Quantum Elements, Microsoft

Nathan Baker is the product lead for Azure Quantum Elements at Microsoft. Previously, he was a Laboratory Fellow at Pacific Northwest National Laboratory and a faculty member at several universities, including tenure as an associate professor of biochemistry and molecular biophysics at Washington University in St. Louis. Baker is a member of the Washington State Academy of Sciences, a Fellow of the American Association for the Advancement of Science, and a former Alfred P. Sloan Research Fellow.

Tunna Baruah 
Professor, Physics, The University of Texas at El Paso

Tunna Baruah is the assistant chair of the Department of Physics at the University of Texas at El Paso. She is an editorial board member for the journal Physica B: Condensed Matter.

Gerald Baumgartner
Associate Professor, Computer Science, Louisiana State University

Gerald Baumgartner is the principal architect of the Tensor Contraction Engine (TCE), an optimizing compiler for a domain-specific tensor contraction language for quantum chemistry. He was a local organizer for the Workshop on Asynchronous Many-Task Systems and Applications 2023.

Tony Brewer
Senior Systems Architect, Micron Technology

Tony Brewer is currently the chief architect in Micron’s Scalable Memory Systems path finding group. He is the principal investigator on multiple government contracts and manages a team of architects and researchers focused on various processing in or near memory style architectures. His career has been focused on system architecture in both the high-performance computing as well as the telecommunications industries.

Koblar Alan Jackson
Professor, Physics, Central Michigan University

Koblar Alan Jackson is a professor of physics at Central Michigan University (CMU), where he has made a career in teaching and in computational condensed matter physics research. He has served two terms as chair of the Physics Department and was the founding director of CMU’s Science of Advanced Materials PhD program. He is currently the lead investigator of a U.S. Department of Energy-funded computational chemical sciences center focused on implementing improved self-interaction corrections to density functional theory-based methods.

Hongbin Liu
Principal Quantum Architect, Microsoft

Hongbin Liu is a principal architect at Microsoft’s Azure Quantum, where he leads the design and research of quantum applications centered on computational chemistry and materials science. His research focus has spanned a wide range of topics from the workflow automation in computational chemistry to the electronic structure method development for both classical and quantum computers. Before joining Microsoft Quantum, he received his PhD in quantum chemistry in 2019 from the University of Washington and developed two quantum chemistry packages: Gaussian and ChronusQ. 

Andres Marquez
Computer Scientist, Pacific Northwest National Laboratory

Andres Marquez is a senior computer scientist at Pacific Northwest National Laboratory. He currently manages the Advanced Measurement Laboratory for the Center for Advanced Technology Evaluation (CENATE) and is the principal investigator for the U.S. Department of Energy’s Advanced Memory to Support AI for Science. He is also the principal investigator and/or a contributor on several projects related to memory performance analysis or cybersecurity. He has published over 50 peer-reviewed papers in journals and conferences in the fields of hardware-, software-, and systems-architecture, as well as IT infrastructure.
 

Mark Pederson
Professor and Department Chair, Physics, The University of Texas at El Paso

Mark Pederson is a professor and chair of the Physics Department at the University of Texas at El Paso (UTEP). Prior to joining UTEP, Pederson served as a research scientist and program manager, and has a research background in in chemical physics, condensed-matter physics, and computational physics.
 

Sotiris Xantheas
Laboratory Fellow, Computational Scientist, Pacific Northwest National Laboratory

Sotiris Xantheas is known in the chemical physics scientific community for his research in intermolecular interactions in the gas and the condensed phase, and the use of classical potentials and ab-initio electronic structure calculations to elucidate their structural and spectral features. His research has ranged from the computation of potential energy surfaces for various chemical reactions using correlated wavefunctions to the elucidation of reaction paths governing carbene ring opening processes, and the location and characterization of intersections of potential energy surfaces of the same symmetry in polyatomic systems.