Projects: Materials Science

ALCF projects cover many scientific disciplines, ranging from biology and physics to materials science and energy technologies. Filter ongoing and past projects by allocation program, scientific domain, and year.

Award INCITE
Domain Materials Science
Hours Aurora: 825,000 node-hours

AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control

PI Aiichiro Nakano, University of Southern California
Nakano INCITE 2025

Award INCITE
Domain Materials Science
Hours Polaris: 20,000 node-hours

Advancing Fusion Reactor Materials Through Exascale Simulations

PI Tim Frolov, Lawrence Livermore National Laboratory
Frolov INCITE

Award INCITE
Domain Materials Science
Hours Polaris: 150,000 node-hours

High-Throughput Calculation of Materials Properties at Finite Temperature

PI Chris Wolverton, Northwestern University
Wolverton INCITE 2025

Award INCITE
Domain Materials Science
Hours Aurora: 760,000 node-hours

QMC-HAMM: High-Accuracy Multiscale Models Using Quantum Monte Carlo

PI Lucas Wagner, University of Illinois
Wagner INCITE 2025

Award INCITE
Domain Materials Science
Hours Aurora: 300,000 node-hours

Carbon at Extremes: Discovery Science with Exascale Computers

PI Ivan Oleynik, University of South Florida
Oleynik INCITE 2025

Award INCITE
Domain Materials Science
Hours Aurora: 100,000 node-hours

Exascale Simulation of Correlated Election-Phonon Coupling in Quantum Materials

PI Zhenglu Li, University of Southern California
Li INCITE 2025

Award INCITE
Domain Materials Science
Hours Aurora: 50,000 node-hours

Heterogeneous Reaction Dynamics for Energy Storage and Hydrogen Production

PI Boris Kozinsky, Harvard University
Kozinsky INCITE 2025

Award INCITE
Domain Materials Science
Hours Polaris: 150,000 node-hours; Aurora: 600,000 node-hours

Exascale Simulations of Quantum Materials

PI Paul Kent, Oak Ridge National Laboratory
Kent INCITE 2025

Award INCITE
Domain Materials Science
Hours Polaris: 20,000 node-hours, Aurora: 380,000 node-hours

MOFA: Generative AI-Driven MOF Discovery for Carbon Capture at Exascale

PI Eliu Huerta, Argonne National Laboratory
Huerta INCITE 2025

Award ALCC
Domain Materials Science
Hours 100,000 Node-Hours

Predicting Heterogeneous Photocatalysts Using Large-Scale Ab Initio Calculations

PI Felipe Jornada , Stanford University
Jornada ALCC Graphic

Award ALCC
Domain Materials Science
Hours 150,000 Node-Hours

Machine Learning Enabled Atomistic Simulation of Iron at Extreme Pressure

PI Robert Rudd , Lawrence Livermore National Laboratory
Rudd graphic alcc

Award INCITE
Domain Materials Science
Hours 300,000 Node-Hours

Carbon at Extremes: Discovery Science with Exascale Computers

PI Ivan Oleynik, University of South Florida
Oleynik INCITE Graphic

Award INCITE
Domain Materials Science
Hours 150,000 Node-Hours

Heterogeneous Reaction Dynamics for Energy Storage and Hydrogen Production

PI Boris Kozinsky, Harvard University
Kozinsky INCITE Graphic

Award INCITE
Domain Materials Science
Hours 590,000 Node-Hours

Exascale Simulations of Quantum Materials

PI Paul Kent, Oak Ridge National Laboratory
QMCPACK: Electron spin density of cobalt-doped silver nickel oxide delafossite

Award INCITE
Domain Materials Science
Hours 825,000 Node-Hours

AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control

PI Aiichiro Nakano, University of Southern California
Nakano Incite Graphic

Award INCITE
Domain Materials Science
Hours 490,000 Node-Hours

Flow Fields Controlled Structuring of Ionizable Polymers

PI Gary S. Grest, Sandia National Laboratories
Grest INCITE image

Award INCITE
Domain Materials Science
Hours 300,000 Node-Hours

Exascale Gyrokinetic Study of ITER Challenge on Power-Exhaust and ELM-Free Edge

PI Choongseok Chang, Princeton Plasma Physics Laboratory
Chang Incite 2023

Award INCITE
Domain Materials Science
Hours 100,000 Node-Hours

Exascale Simulations of Quantum Materials

PI Paul Kent, Oak Ridge National Laboratory
Kent INCITE Graphic

Award INCITE
Domain Materials Science
Hours 1,800,000 Node-Hours

High-Throughput Calculation of Materials Properties at Finite Temperature

PI Chris Wolverton, Northwestern University
Wolverton Incite 2023

Award INCITE
Domain Materials Science
Hours 1,000,000 Node-Hours

First-Principles Electron Dynamics in Complex Systems

PI Andre Schleife, University of Illinois at Urbana-Champaign
Schleife Incite Graphic