MuST: A high performance ab initio framework for the study of disordered structures

ORAL

Abstract

The effect of disorder in materials is of great fundamental and technological interest. In this presentation, I will introduce MuST, an open source package designed for enabling first principles investigation of disordered materials. MuST is developed based on full-potential multiple scattering theory with Green function approach, and is built upon decades of development of research codes that include KKR-CPA, a highly efficient ab initio method for the study of random alloys, and Locally Self-consistent Multiple Scattering (LSMS) method, a linear scaling ab initio code capable of treating extremely large disordered systems from the first principles using the largest parallel supercomputers available. Strong disorder and localization effects can also be studied in real system within the LSMS formalism with cluster embedding in an effective medium with the Typical Medium Dynamical Cluster Approximation (TMDCA), which enables a scalable approach for first principles studies of quantum materials. I will show the latest development of the MuST project, and discuss its potential applications and computational challenges.

*This work is jointly supported by the NSF OCA and DMR under award number 1931525/1931367/1931445, and is supported in parts by the Office of Science of DOE.

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Presenters

  • Yang Wang

    • Carnegie Mellon University
    • Pittsburgh Supercomput Ctr
    • Pittsburgh Supercomputing Center
    • Carnegie Mellon Univ
    • Pittsburgh Supercomput Ctr, Carnegie Mellon University

Authors

  • Yang Wang

    • Carnegie Mellon University
    • Pittsburgh Supercomput Ctr
    • Pittsburgh Supercomputing Center
    • Carnegie Mellon Univ
    • Pittsburgh Supercomput Ctr, Carnegie Mellon University

  • Markus Eisenbach

    • National Center for Computational Sciences, Oak Ridge National Laboratory
    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Oak Ridge Nat. Lab

  • Xianglin Liu

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Mariia Karabin

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Swarnava Ghosh

    • Oak Ridge National Laboratory

  • Hanna Terletska

    • Middle Tennessee State University
    • Department of Physics, Middle Tennessee State University

  • Wasim Mondal

    • Middle Tennessee State University
    • Department of Physics, Middle Tennessee State University

  • Ka-Ming Tam

    • Louisiana State University
    • Department of Physics, Louisiana State University
    • Louisina State University

  • Yi Zhang

    • University of the Chinese Academy of Sciences

  • Liviu Chioncel

    • University of Augsburg
    • Institute of Physics, University of Augsburg
    • Augsburg University

  • Vishnu Raghuraman

    • Carnegie Mellon Univ
    • Department of Physics, Carnegie Mellon University

  • Michael Widom

    • Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA
    • Carnegie Mellon Univ
    • Department of Physics, Carnegie Mellon University

  • Fuyang Tian

    • Institute for Applied Physics, University of Science and Technology Beijing