MuST is an ab initio electronic structure calculation software package, with petascale and beyond computing capability, for the first principles study of quantum phenomena in disordered materials. It is capable of performing KKR, KKR-CPA, and LSMS calculations for ordered or disordered structures.

In the top directory of MuST, there are following files and directories:

DESCRIPTION: A brief description of MuST project

GUIDE: A users guide explaining how to use the package

INSTALL: An instruction for how to build and install MuST

LICENSE: License information

Makefile: the makfile for building MuST

architecture/: contains architecture files for some selected systems and their environments

bin/: contains exectables for running KKR, KKR-CPA, LSMS, and WL-LSMS calculations.

Documentation/: repository for storing instructions, license information, and users guide.

external/: contains external libraries required or optionally required by MuST, e.g., FFTW, Lua, P3DFFT, and LibXC.

lsms/: contains LSMS and WL-LSMS codes targeted to extreme performance on petascale/exascale systems.

MST/: contains MST packages targeted to physics development and capabilities, e.g. FP/MT KKR/LSMS/KKR-CPA, etc.

KUBO/: contains KUBO package for first-principles electrical conductivity calculation

Potentials/: contains the starting potential for selected elements.

Tutorials/: contains hands-on exercises and training materials.

• 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.

• 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).

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)