Govind to Lead New SciDAC Partnership

The Department of Energy (DOE) announced that Niri Govind from Pacific Northwest National Laboratory (PNNL) will lead a newly awarded Scientific Discovery Through Advanced Computing (SciDAC) partnership. The partnership will focus on developing advanced methods for understanding nuclear quantum effects on emergent phenomena in molecular and condensed-phase systems. It will be supported by the DOE, Office of Science, Basic Energy Sciences program and Advanced Scientific Computing Research program.

The SciDAC partnership will bring together researchers from PNNL, Lawrence Berkeley National Laboratory, the University of Washington, the University of Wisconsin–Madison, and Los Alamos National Laboratory to investigate nuclear quantum behavior in excited-state phenomena. These phenomena—including zero-point energy, tunneling, and delocalization— fundamentally influence the structure, dynamics, and reactivity of molecular and condensed-phase systems. Understanding them will have broad implications across chemistry and materials science.

“Many methodologies have been developed to study nuclear quantum behavior in small model systems, but studying real systems adds significant complexity,” said Govind. “Through our SciDAC partnership, we aim to develop novel methodologies and redesign the underlying algorithms that describe these effects by building on advances in applied mathematics and high-performance computing to make these studies possible for realistic systems.”

In partnership with the Frameworks, Algorithms and Scalable Technologies for Mathematics (FASTMath) and RAPIDS2 SciDAC Institute for Computer Science and Data SciDAC centers, Govind and his team will create theoretical frameworks to rigorously account for nuclear quantum behavior in excited-state phenomena—combining domain science expertise with applied mathematics and computer science.

“A lot of work has been done to study materials in the ground state,” said Govind. “Our work will focus on the excited state—when the system has absorbed energy—which makes the system more unstable and calculations more complex.”