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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.

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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