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Electronic Structure Calculations

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 electronic structure calculations.

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  • Hyeondeok Shin

    Physicist & computational scientist with expertise in chemistry, condensed matter physics, & computational physics. He specializes in methods & applications of Density Functional Theory, Quantum Chemistry, & Quantum Monte Carlo for functional materials.
  • 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.
  • Murat Keceli

    Murat has experience in developing & implementing scalable methods related to electronic & vibrational structure of molecules & extended systems. He has interest in applying deep learning methods for accurate calculations of thermochemical properties.
  • 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.
  • Nichols A. Romero

    Computational scientist with over 10 years’ experience designing, developing, and optimizing scientific software (chemistry, climate, material science) for high-performance computing platforms. Five of those years as a group leader in ALCF.