The main source of information on how to use RSPt is the RSPt manual, which is included in each distribution. Consider that we often change formats from one version to another one, so please make sure that the manual you are reading corresponds to the version you are using!

To learn more on the theoretical aspects of RSPt, we provide here a list of useful references. Most of these articles are also accessible via arXiv. The theses can be easily found on the web.

RSPt theory and LMTO in general

  1. J. M. Wills et al., arXiv:cond-mat/9912173 (1999)

  2. J. M. Wills et al., "Full-Potential Electronic Structure Method", Springer-Verlag (2010)

  3. J. M. Wills, developer_notes (included in the documentation folder)

  4. R. W. Tank et al., phys. stat. sol. (b) 217, 89 (2000)

  5. T. Björkman, "Magnetic and Structural Properties of f-electron Systems from First Principles Theory", PhD thesis (2009)

RSPt accuracy

  1. K. Lejaeghere et al., Science 351, 6280 (2016)

SIC

  1. T. Björkman, "Magnetic and Structural Properties of f-electron Systems from First Principles Theory", PhD thesis (2009)

DFT+DMFT implementation

  1. A. Grechnev et al., Physical Review B 76, 035107 (2007)

  2. I. Di Marco et al., Physical Review B 79, 115111 (2009)

  3. O. Grånäs et al., Computational Materials Science 55, 295 (2012)

  4. I. Di Marco, "Correlation effects in the electronic structure of transition metals and their compounds", PhD thesis (2009)

  5. O. Grånäs, "Theoretical Studies of Magnetism and Electron Correlation in Solids", PhD thesis (2012)

  6. P. Thunström, "Correlated Electronic Structure of Materials: Development and Application of Dynamical Mean Field Theory", PhD thesis (2012)

  7. I. L. M. Locht, "Cohesive and Spectroscopic properties of the Lanthanides within the Hubbard I Approximation", Licenciate thesis (2015)

SPTF solver

  1. L. V. Pourovskii et al., Physical Review B 72, 115106 (2005)

Inter-atomic exchange parameters Jij

  1. Y. O. Kvashnin et al., Physical Review B 91, 125133 (2015)

Hubbard I approximation

  1. P. Thunström et al., Physical Review B 79, 165104 (2009)

Exact diagonalization solver

  1. P. Thunström et al., Physical Review Letters 109, 186401 (2012)