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 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

Award INCITE
Domain Materials Science
Hours 200,000 Node-Hours

AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control

PI Aiichiro Nakano, University of Southern California
Nakano Incite Graphic

Award ALCC
Domain Materials Science
Hours 600,000 Node-Hours

Investigation of Flow and Heat Transfer Behavior in Involute Plate Research Reactor with Large Eddy Simulation to Support the Conversion of Research Reactors to Low Enriched Uranium Fuel

PI Yiqi Yu , Argonne National Laboratory
Yu ALCC Graphic - DNS simulation on flow behavior in involute research reactor.

Award INCITE
Domain Materials Science
Hours 1,120,000 Node-Hours

Predicting Ion Transport Kinetics at Complex Interfaces for Energy Storage

PI Brandon Wood, Lawrence Livermore National Laboratory
Wood Image

Award INCITE
Domain Materials Science
Hours 1,700,000 Node-Hours

Ultrafast Control of Functional Materials

PI Priya Vashishta, University of Southern California
Vashishta

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

Towards Predictive Calculations of Functional and Quantum Materials

PI Paul Kent, Oak Ridge National Laboratory
Kent Graphic

Award INCITE
Domain Materials Science
Hours 600,000 Node-Hours

Large-Scale Simulations of Light-Activated Matter

PI Giulia Galli, University of Chicago and Argonne National Laboratory
Galli Graphic

Award ADSP
Domain Materials Science

Dynamic Compressed Sensing for Real-Time Tomographic Reconstruction

PI Robert Hovden, University of Michigan
Hovden ADSP 2021

Award ADSP
Domain Materials Science

Autonomous Molecular Design for Redox Flow Batteries

PI Logan Ward, Argonne National Laboratory
Ward ADSP 2021

Award ALCC
Domain Materials Science
Hours 115,000 Node-Hours

Response Functions of LaNiO2: Insights into High-Temperature Superconductivity

PI Gabriel Kotliar , Rutgers University
Kotliar Graphic