RSPt references

The main source of information on how to use RSPt is the RSPt manual, which is included in each distribution. 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. Please feel free to cite those works that are relevant for your research.

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", Licentiate 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)