Argonne National Laboratory

Computational Materials Science

Argonne maintains a wide-ranging science and technology portfolio that seeks to address complex challenges in interdisciplinary and innovative ways. Below is a list of all articles, highlights, profiles, projects, and organizations related specifically to computational materials science.

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  • Christopher J. Knight

    Christopher’s interests include development of large-scale molecular simulation algorithms and understanding scientific application performance on future computational resources.

  • Hakim H. Iddir

    Theoretical approaches for investigating structure-property relationships at the atomic scale, defects, surfaces, interfaces in materials. Ab-initio thermodynamics and materials modeling.

  • Maria K. Chan

    Computational modeling and AI/ML for materials design & understanding

  • Rajeev Surendran Assary

    Utilize the power of accurate first principles simulations to perform research and development of materials for energy storage and catalysis

  • Graham D. Fletcher

    Graham Fletcher has a background in quantum chemistry and supercomputing. His research interests focus on the development of highly scalable methods and algorithms for the accurate and reliable prediction of chemical phenomena.