MuST: A high performance ab initio framework for the study of disordered structures*

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.