Selection 5 themes 2023

  • Title: Computational Materials Science for Energy Sustainability and Quantum technologies.
    Tutor: Dr. Marco Govoni.
    Abstract: In this program we will develop method and codes to simulate materials at different length and time scales, with quantum phenomena simulated from first principles. Weak and strong electron correlation regimes will be studied using time-dependent density functional theory / many-body perturbation theory, and a quantum embedding theory based on Green’s function theory, respectively. Focus will be given on both the application of the methods as well as to the efficient implementation in open-source software. The student will have the opportunity to advance the state-of-the-art of electronic structure calculations by developing strategies to leverage emerging trends in the high-performance computing landscape, which include exascale and quantum computing. The student will be working in close synergy with the collaborating partners of the Midwest Integrated Center for Computational Materials (MICCoM,, headquartered at Argonne National Laboratory in the United States. MICCoM is a computational materials science center funded by the U.S. department of energy that develops and disseminates interoperable computational tools - open source software, data, simulation templates, and validation procedures - that enable simulations and predictions of properties of materials for low-power electronics and for quantum technologies.
    Collaborations: : Theory: M. Chan (ANL, USA), J. de Pablo (UChicago, USA), G. Galli (UChicago, USA), F. Gygi (UCDavis, USA), J. Whitmer (U Notre Dame, USA). Experiment: J. Heremans (ANL, USA), J. Xu (ANL, USA). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA), IBM-Quantum.
    For further details, please contact