Title: Computational Materials Science for Quantum technologies
Tutor: Prof. Marco Govoni.
Abstract: In this program we will develop methods and codes to simulate materials at different length and time scales, with quantum phenomena simulated from first principles. The student will carry out a 3-year research program aimed at simulating and designing point defects in materials (e.g., the NV-center in diamond) for quantum technologies. 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 to both the application of the methods as well as to the implementation of the methods in open-source software (Quantum Espresso, WEST, Qbox, PySCF, PySSAGES). 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, https://miccom-center.uchicago.edu/), 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. The student will also be involved in the research activities of the Italian PRIN PNRR program entitled “Opto-mechanical effects in spin-defects for quantum technologies”, and of the Italian FIS program “Designing Solid-State Spin Qubits”.
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), J. Forneris (UTorino). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA), IBM-Quantum.
References: for further details, please contact mgovoni@unimore.it
