MuST Project

MuST Collaboration on Disordered Materials

Welcome to the MuST Project. MuST, a Multiple Scattering Theory based the first principle public computational framework with exascale computing capability for the study of quantum phenomena in disordered materials. MuST is developed based on full-potential multiple scattering theory, also known as the Korringa-Kohn-Rostoker (KKR) method, with Green's function approach. It is built upon decades of development of research codes led by Malcolm Stocks, and his postdocs and students, in the Theory Group of Metals and Ceramics Division, which later became the Materials Science and Technology Division, in Oak Ridge National Laboratory. The original research codes 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) the method, a linear scaling ab initio code capable of treating extremely large disordered systems from the first principles using the largest parallel supercomputers available.

The MuST project is a team effort, requiring to involve dedicated researchers from condensed matter physics, high-performance computing, computational materials science, applied mathematics and software engineering communities. The current participants of the MuST project include:

• Wang, Yang (Pittsburgh Supercomputing Center, Carnegie Mellon University, USA)
• Eisenbach, Markus (Center for Computational Sciences, Oak Ridge National Laboratory, USA)
• Tam, Ka-Ming (Department of Physics, Louisianna State University, USA)
• Terletska, Hanna (Department of Physics, Middle Tennessee State University, USA)
• Widom, Michael (Carnegie Mellon University, USA)
• Chioncel, Liviu (Institute of Physics, Augsburg University, Germany)
• Dobrosavljevic, Vlad (Department of Physics, Florida State University, USA)
• Xianglin, Liu (Peng Cheng Laboratory, Shenzhen, China)
• Zhang, Yi (Kavli Institute for Theoretical Sciences, Beijing 100190, China)
• Mondal, Wasim (Department of Physics, Middle Tennessee State University, USA)
• Karabin, Mariia (Oak Ridge National Laboratory, USA)
• Liang, Xia (Pittsburgh Supercomputing Center, Carnegie Mellon University, USA)
• Raghuraman, Vishnu (Pittsburgh Supercomputing Center, Carnegie Mellon University, USA)
• Anna, Egel (Pittsburgh Supercomputing Center, Carnegie Mellon University, USA)
• Yuqing, Lin (Pittsburgh Supercomputing Center, Carnegie Mellon University, USA)
MuST GitHub can be found here: MuST GitHub .