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.
*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 and the LDRD Program of ORNL.
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Presenters
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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