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 ADSP
Domain Materials Science
Hours 117 Million Core-Hours

Data­-Driven Molecular Engineering of Solar­ Powered Windows

PI Jacqueline Cole, University of Cambridge

Award ADSP
Domain Materials Science
Hours 60 Million Core-Hours

Constructing and Navigating Polymorphic Landscapes of Molecular Crystals

PI Alexandre Tkatchenko, University of Luxembourg

Award ALCC
Domain Materials Science
Hours 68 Million Core-Hours

Imaging Transient Structures in Heterogeneous Nanoclusters in Intense X-ray Pulses

PI Phay Ho, Argonne National Laboratory

Award ALCC
Domain Materials Science
Hours 98 Million Core-Hours

Modeling Helium-Hydrogen Plasma Mediated Tungsten Surface Response to Predict Fusion Plasma Facing Component Performance

PI Brian Wirth, Oak Ridge National Laboratory

Award ALCC
Domain Materials Science
Hours 130 Million Core-Hours

Predictive Modeling of Functional Nanoporous Materials, Nanoparticle Assembly, and Reactive Systems

PI J. Ilja Siepmann, University of Minnesota

Award ALCC
Domain Materials Science
Hours 60 Million Core-Hours

Computational Engineering of Electron-Vibration Coupling Mechanisms

PI Marco Govoni, University of Chicago/Argonne National Laboratory
Si based clathrate

Award Aurora ESP
Domain Materials Science

Extending Moore's Law Computing with Quantum Monte Carlo

PI Anouar Benali, Argonne National Laboratory
HfO2 semiconductor with oxygen vacancies

Award Aurora ESP
Domain Materials Science

Metascalable Layered Materials Genome

PI Aiichiro Nakano, University of Southern California
Photo-excitation dynamics

Award INCITE
Domain Materials Science
Hours 50 million Core-Hours

Reactive Mesoscale Simulations of Tribological Interfaces

PI Subramanian Sankaranarayanan, Argonne National Laboratory

Award INCITE
Domain Materials Science
Hours 140 million Core-Hours

Petascale Simulations for Layered Materials Genome

PI Aiichiro Nakano, University of Southern California

Award INCITE
Domain Materials Science
Hours 160 million Core-Hours

Materials and Interfaces for Organic and Hybrid Photovoltaics

PI Noa Marom, Carnegie Mellon University

Award INCITE
Domain Materials Science
Hours 130 million Core-Hours

Electronic Stopping in Condensed Matter under Ion Irradiation

PI Yosuke Kanai, University of North Carolina

Award INCITE
Domain Materials Science
Hours 200 million Core-Hours

Computational Spectroscopy of Heterogeneous Interfaces

PI Giulia Galli, University of Chicago

Award INCITE
Domain Materials Science
Hours 100 million Core-Hours

Combining High Accuracy Electronic Structure Methods to Study Surface Reactions

PI Maria Chan, Argonne National Laboratory

Award ALCC
Domain Materials Science
Hours 10 Million Core-Hours

First Principles Design and Analysis of Energy-­Efficient NanoElectronic Switches

PI Sefa Dag, Globalfoundries

Award ALCC
Domain Materials Science
Hours 30 Million Core-Hours

First Principles Design of Magnetic Materials, Models, and Mechanisms

PI Lucas Wagner, University of Illinois at Urbana-­Champaign

Award ALCC
Domain Materials Science
Hours 70 Million Core-Hours

Modeling Helium-­Hydrogen Plasma Mediated Tungsten Surface Response to Predict Fusion Plasma Facing Component Performance in ITER

PI Brian Wirth, University of Tennessee

Award ALCC
Domain Materials Science
Hours 10 Million Core-Hours

Modeling of Intense X-­ray Laser Dynamics in Nanoclusters

PI Phay Ho, Argonne National Laboratory

Award ALCC
Domain Materials Science
Hours 117 Million Core-Hours

Predictive Modeling of Functional Nanoporous Materials, Nanoparticle Assembly, and Reactive Systems

PI J. Ilja Siepmann, University of Minnesota

Award ALCC
Domain Materials Science
Hours 36 Million Core-Hours

The Materials Project -­ Completing the Space of Elastic and Piezoelectric Tensors

PI Kristin Persson, Lawrence Berkeley National Laboratory