MuST (Multiple Scattering Theory) is an ab initio electronic structure calculation software suite, with petascale and beyond computing capability, for the first principles study of quantum phenomena in disordered materials.
It is capable of performing

• KKR for ordered structures
• KKR-CPA for random structures (with/without short range chemical order)
• LSMS calculations for large systems
• Kubo-Greenwood method for residual resistivity calculation
• ...and many more upcoming features!

This repository is actively developed and maintained - please check for regular updates!

User Guide

All the relevant information and instructions are provided in the documentation

Please check out the Singularity image for simplicity.

Available Scientific Packages

• MST: Perform KKR, LSMS, single-site and Cluster Averaged KKR-CPA.
• lsms: Peform LSMS and Wang-Landau LSMS. This package is built for extreme performance on petascale/exascale systems.
• KUBO : Perform first-principles electrical conductivity calculation.

User Support Folders

• Potentials folder contains the starting potential for selected elements.
• architecture folder contains preset makefile parameters ("architecture files") for a wide variety of computer systems
• docs folder contains install instructions, license information, and users guide.
• external folder contains external libraries required or optionally required by MuST, e.g., FFTW, Lua, P3DFFT, and LibXC.
• Tutorials folder contains hands-on exercises and training materials.
• ase_must folder provides Atomic Simulation Environment (ASE) support for MuST.

Selected references

KKR Method/Multiple Scattering Theory

• J. Korringa, On the calculation of the energy of a Bloch wave in a metal, Physica 13, 392 (1947).

• W. Kohn and N. Rostoker, Solution of the Schrodinger equation in periodic lattices with an application to metallic Lithium, Phys. Rev. 94, 1111 (1954).

• J. S. Faulkner and G. M. Stocks, Calculating properties with the coherent-potential approximation, Phys. Rev. B 21, 3222 (1980).

• A. Gonis, Green functions for ordered and disordered systems, North-Holland Amsterdam, 1992

• A. Gonis and W. H. Butler, Multiple Scattering in Solids, (Graduate Texts in Contemporary Physics), Springer 1999.

• J. Zabloudil, R. Hammerling, L. Szunyogh, and P. Weinberger, Electron Scattering in Solid Matter: A Theoretical and Computational Treatise, (Springer Series in Solid-State Sciences), Springer 2004.

• H. Ebert, D. Kodderitzsch and J. Minar, Calculating condensed matter properties using the KKR-Green's function method - recent developments and applications, Rep. Prog. Phys. 74, 096501 (2011).

• J.S. Faulkner, G.M. Stocks, and Y. Wang, Multiple Scattering Theory: Electronic Structure of Solids, IOP Publishing Ltd. 2019.

KKR-CPA Method

• P. Soven, Coherent-Potential Model of Substitutional Disordered Alloys, Phys. Rev. 156, 809 (1967).

• B. Velicky, S. Kirkpatrick, and H. Ehrenreich, Single-Site Approximations in the Electronic Theory of Simple Binary Alloys, Phys. Rev. 175, 747 (1968).

• B. Gyorffy, Coherent-Potential Approximation for a Nonoverlapping-Muffin-Tin-Potential Model of Random Substitutional Alloys, Phys. Rev. B 5, 2382 (1972).

• G. Stocks, W. Temmerman, and B. Gyorffy, Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential-Approximation Equations: Cu-Ni Alloys, Phys. Rev. Lett. 41, 339 (1978).

• J. S. Faulkner and G. M. Stocks, Calculating properties with the coherent-potential approximation, Phys. Rev. B 21, 3222 (1980).

• G. M. Stocks and H. Z. Winter, Self-consistent-field-Korringa-Kohn-Rostoker-coherent-potential approximation for random alloys, Z. Physik B-Condensed Matter 46, 95 (1982).

Citation

If you publish results obtained using LSMS we ask that you cite the following publications:

• Y. Wang, G. M. Stocks, W. A. Shelton, D. M. C. Nicholson, W. M. Temmerman, and Z. Szotek. Order-n multiple scattering approach to electronic structure calculations. Phys. Rev. Lett. 75, 2867 (1995).

and if the GPU accelerated version was used, please cite additionally:

• M. Eisenbach, J. Larkin, J. Lutjens, S. Rennich, and J. H. Rogers. GPU acceleration of the locally selfconsistent multiple scattering code for first principles calculation of the ground state and statistical physics of materials. Computer Physics Communications 211, 2 (2017).

and for calculations using Monte-Carlo simulations:

• M. Eisenbach, C.-G. Zhou, D. M. C. Nicholson, G. Brown, J. Larkin, and T. C. Schulthess. A Scalable Method for Ab Initio Computation of Free Energies in Nanoscale Systems. Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, ACM, New York, 64 (2009)