/lsms

LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.

Primary LanguageCBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

LSMS

LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.

Citing LSMS

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)