Welcome to the MuST Documentation!#
MuST is a research project supported by the National Science Foundation (NSF) to build a public ab initio electronic structure calculation software package with petascale and beyond computing capability, for first-principles studies of quantum phenomena in disordered materials.
The MuST package is now (as of January 1, 2020) free to download on GitHub (mstsuite) under a BSD 3-clause license.
MuST is developed based on full-potential multiple scattering theory (also known as the Korringa-Kohn-Rostoker method) using the Green’s function approach. It builds upon decades of development of research codes led by Malcolm Stocks and his postdocs and students in the Theory Group of the Metals and Ceramics Division (later Materials Science and Technology Division) at 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.
Locally Self-consistent Multiple Scattering (LSMS) method: A linear-scaling ab initio code capable of treating extremely large disordered systems using the largest parallel supercomputers available.
It was originally suggested by Mark Jarrell, and demonstrated by model calculations, that strong disorder and localization effects can be studied within the LSMS formalism using cluster embedding in an effective medium with the Typical Medium Dynamical Cluster Approximation (TMDCA), enabling a scalable approach for first-principles studies of quantum materials.
The ultimate goal of the MuST project is to provide a computational framework for investigating quantum phase transitions and electron localization in the presence of disorder in real materials, and to enable computational studies of local chemical correlation effects on magnetic structure, phase stability, and mechanical properties of solid-state materials with complex structures.