HeteroFAM Director: Eric Bylaska (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. Bylaska develops and implements new first principles methods of simulation and is a primary author of the first principles ab initio molecular dynamics and band structure modules in the NWChem and NWChemEx computational chemistry packages for parallel computers, developed at PNNL. He is also the primary author and designer of the Environmental Molecular Sciences Laboratory (EMSL) Arrows web application. EMSL Arrows is a revolutionary approach to materials and chemical simulations that makes materials and chemical modeling accessible via a broad spectrum of digital communications, including posts to a web application programming interface, social networks, and traditional email.

Thrust 1: Ting Cao (University of Washington)

Ting Cao’s research employs quantum physics, advanced materials modeling techniques, and high-performance computing to study materials science and condensed matter physics, with special focus on the electronic structures of materials, excited-state phenomena, and light-matter interactions. His current research interest lies in exploring the distinct physical properties of one- and two-dimensional material systems that are potentially useful for future applications. Cao received a Ph.D. in physics from the University of California, Berkeley in 2018.

Thrust 2: Nicholas Bauman (Pacific Northwest National Laboratory)

As a research scientist at Pacific Northwest National Laboratory, Bauman's interests largely center on 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. He seeks to incorporate powerful tools, such as machine learning, to enhance these advances and holds a fervent desire to develop and apply ground and excited-state many-body methodologies that can accurately and reliably describe complex states that have eluded standard quantum chemistry methods, including core-level excitations, Rydberg states, ionization processes, and strongly correlated interactions.  

Thrust 3: Eric Bylaska (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. Bylaska develops and implements new first principles methods of simulation and is a primary author of the first principles ab initio molecular dynamics and band structure modules in the NWChem and NWChemEx computational chemistry packages for parallel computers, developed at PNNL. He is also the primary author and designer of the Environmental Molecular Sciences Laboratory (EMSL) Arrows web application. EMSL Arrows is a revolutionary approach to materials and chemical simulations that makes materials and chemical modeling accessible via a broad spectrum of digital communications, including posts to a web application programming interface, social networks, and traditional email.

HeteroFAM PIs

Niri Govind (Pacific Northwest National Laboratory)

Juan Carlos Idrobo (University of Washington, Pacific Northwest National Laboratory)

Jenna Pope (Pacific Northwest National Laboratory)

Peter Sushko (Pacific Northwest National Laboratory)

Di Xiao (University of Washington, Pacific Northwest National Laboratory)