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MuST: An integrated 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 a new public software package, called MuST, 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 Korringa-Kohn-Rostoker Coherent Potential Approximation (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.

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Presenters

  • Yang Wang

    CARNEGIE MELLON UNIVERSITY, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Super Computing, Carnegie Mellon Univ

Authors

  • Yang Wang

    CARNEGIE MELLON UNIVERSITY, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University, Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Super Computing, Carnegie Mellon Univ

  • Markus Eisenbach

    Oak Ridge National Lab, Oak Ridge National Laboratory

  • Xianglin Liu

    Oak Ridge National Lab, Oak Ridge National Laboratory

  • Khorgolkhuu Odbadrakh

    University of Tennessee Knoxville, University of Tennessee

  • Hanna Terletska

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

  • Ka-Ming Tam

    Physics and Astronomy, Louisiana State University, Louisiana State University, Baton Rouge, Department of Physics, Louisiana State University

  • Yi Zhang

    avli Institute for Theoretical Sciences, Beijing 100190, China, University of the Chinese Academy of Sciences, Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences

  • liviu chioncel

    Augsburg University, Institute of Physics, University of Augsburg, Chair for Theoretical Physics III, Augsburg University