Understanding the structure, behavior, and interactions of atoms and molecules is crucial to furthering modern science. From the treatment of genetic diseases to the development of efficient catalysts for use in industry, chemistry holds the key to solving many of today’s most pressing scientific challenges. Today’s advanced supercomputers are revealing the intricacies of matter in unprecedented detail, creating molecular models that are difficult to distinguish from the systems they describe.

Researchers are using Oak Ridge Leadership Computing Facility supercomputers to study the electronic structure of molecules and surfaces, an effort that could lead to a more rational design of chemical catalysts. The research has multiple applications, from hydrogen production and storage to development of advanced materials.

Current Active Chemistry Projects

Chemistry

Million Atom Chemical Dynamics at Heterogeneous Aqueous Interfaces

Current PI: Roberto Car, Princeton University
Allocation Source:
Allocation Hours: 0

Chemistry

Intermolecular energy and electron transfer by non-orthogonal configuration interaction

Current PI: Coen de Graaf, Catalan Institution for Research and Advanced Studies, Universitat Rovira i Virgili
Allocation Source:
Allocation Hours: 0

Chemistry

Wave Dynamics in Rotating Detonation Engines using Machine-learning based Scalable Solver

Current PI: Venkatramanan Raman, University of Michigan
Allocation Source:
Allocation Hours: 0

Chemistry

Atomistic Bridges to Carbon Defects @ Exascale

Current PI: Sara Isbill, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0

Chemistry

Quantum Simulations of Photosystem II and Cuprate Superconductivity

Current PI: Shiwei Zhang, College of William & Mary, Flatiron Institute, Simons Foundation
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000