Contributors

Contributors#

The starting point of the MuST package is the integration of two research codes: LSMS (formerly LSMS3) and MST (formerly MST2), both originally based on the legacy LSMS-1 code developed in the mid-1990s at Oak Ridge National Laboratory.

LSMS#

The LSMS code, maintained by Markus Eisenbach, is primarily written in C++. It consists of muffin-tin LSMS with an interface for Monte-Carlo simulation drivers. LSMS is one of the baseline benchmark codes for DOE COREL systems and has been selected as a CAAR project for exascale computing on the Frontier system. It demonstrates nearly ideal linear scaling with 96% parallel efficiency on the Titan machine at ORNL.

MST#

The MST code, maintained by Yang Wang, is mainly written in Fortran 90. It focuses on physics capabilities and serves as a platform for implementing and testing full-potential multiple scattering theory and its numerical algorithms. It includes LSMS, KKR, and KKR-CPA codes and supports:

  1. Muffin-tin and full-potential calculations

  2. Non-relativistic, scalar-relativistic, and fully-relativistic approaches

  3. Non-spin-polarized, spin-polarized, and spin-canted ab initio electronic structure calculations

KUBO#

The KUBO code, maintained by Vishnu Raghuraman, is mainly written in Fortran 90. It implements the Kubo-Greenwood formula within the KKR-CPA framework and calculates the electrical conductivity of random alloys.

Project Team#

The MuST project is a collaborative effort requiring expertise from condensed matter physics, high-performance computing, computational materials science, applied mathematics, and software engineering communities. Current participants include:

  • Chioncel, Liviu (Institute of Physics, Augsburg University, Germany)

  • Eisenbach, Markus (Center for Computational Sciences, Oak Ridge National Laboratory, USA)

  • Raghuraman, Vishnu (Department of Physics, Carnegie Mellon University, USA)

  • Tam, Ka-ming (Department of Physics, Louisiana State University, USA)

  • Terletska, Hanna (Department of Physics, Middle Tennessee State University, USA)

  • Wang, Yang (Pittsburgh Supercomputing Center, Carnegie Mellon University, USA)

  • Widom, Michael (Department of Physics, Carnegie Mellon University, USA)

  • Zhang, Yi (Kavli Institute for Theoretical Sciences, Beijing 100190, China)