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
Atomistic Bridges to Carbon Defects @ Exascale
Current PI: Ashley Shields, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
Chemistry
PRECISE: Predictive Electronic Structure Modeling of Heavy Elements
Current PI: Lucas Visscher, Vrije Universiteit Amsterdam
Allocation Source:
Allocation Hours: 0
Chemistry
Predictive chemistry of realistic systems for advanced nuclear energy
Current PI: David Dixon, University of Alabama Tuscaloosa
Allocation Source:
Allocation Hours: 0
Chemistry
Electronic Structure and Excited States Dynamics of Quantum Materials
Current PI: Jacek Jakowski, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0
Chemistry
Turbulent Scalar-Mixing and Combustion in Supercritical Fluids
Current PI: Joseph Oefelein, Georgia Institute of Technology
Allocation Source:
Allocation Hours: 0
Chemistry
Quantum Simulations of Photosystem II and Cuprate Superconductivity
Current PI: Shiwei Zhang, College of William & Mary
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000
Chemistry
INtegrated and Scalable Prediction of REsistanace (INSPIRE)
Current PI: Peter Coveney,
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000
Chemistry
Reliable Predictions of Actinide Chemistry at Different Scales
Current PI: David Dixon, University of Alabama Tuscaloosa
Allocation Source: INCITE
Allocation Hours: 75,000,000
