Bylaska and team aim to advance computational design of functional materials
A project led by Eric Bylaska was selected to receive funding from the Department of Energy, Basic Energy Sciences program.
(Photo by Andrea Starr | Pacific Northwest National Laboratory)
The Department of Energy (DOE) announced today that Pacific Northwest National Laboratory (PNNL) was selected to receive funding for a computational materials science project under the Basic Energy Sciences program. The project, called “Navigating the Design Space of Heterostructures: Advancing Functionality of Modeling for Two-Dimensional Materials and Transition Metal Oxides,” will be led by Eric Bylaska, who is a theoretical physical chemist at PNNL.
Through this project, Bylaska and his team aim to develop new software tools to aid in the design of new functional materials.
“Our goal is to make computational materials discovery more accessible to the research community,” said Bylaska. “By combining user-friendly interfaces for advanced electronic structure methods with tools, such as artificial intelligence trained on materials data, we aim to create a platform that enables both experimentalists and computational researchers to directly engage with and utilize these software tools, regardless of their background or skill level. This will enhance collaboration, bridge gaps, and foster innovation across disciplines.”
Bylaska is joined on the team by PNNL scientists Nicholas Bauman, Niri Govind, Jenna Pope, and Peter Sushko, and University of Washington professors Ting Cao, Juan Carlos Idrobo, and Di Xiao. Govind also holds a joint appointment with the University of Washington, while Idrobo and Xiao hold joint appointments with PNNL.
Together, the team will combine theory and experiment to enhance the development of new materials. This includes transition metal oxides for data storage applications and moiré materials—a class of synthetic materials made of two-dimensional sheets stacked on top of one another at specific angles to bestow special electronic, magnetic, and optical properties to the material. The tools they develop will allow users to tailor make materials with specific magnetic structures and electronic properties—opening the door for potential applications in quantum computing, magnetic sensing, and more.
Bylaska has extensive experience in developing advanced computational tools. He was instrumental in the development of materials software in the NWChem and NWChemEx software packages, and the EMSL Arrows web application developed at the Environmental Molecular Sciences Laboratory, a DOE Office of Science user facility located at PNNL.
Published: September 4, 2024