CalcQPI


We use continuum local density of states calculations based on the continuum Green’s function approach developed by A. Kreisel, P. Hirschfeld and collaborators [1, 2] to model quasi-particle interference (QPI) and understand the electronic structure of quantum materials. The image shows the QPI calculated for Sr3Ru2O7. Our St Andrews calcQPI code is optimised for running on HPC clusters and uses GPU acceleration. The image on the right has been calculated on a GPU node using four Nvidia Tesla V-100s on Cirrus.

  1. A. Kreisel, P. Choubey, T. Berlijn, W. Ku, B. M. Andersen, and P. J. Hirschfeld. Phys. Rev. Lett. 114, 217002 (2015)
  2. A. Kreisel, C.A. Marques, L.C. Rhodes, X. Kong, T. Berlijn, R. Fittipaldi, V. Granata, A. Vecchione, P. Wahl, and P.J. Hirschfeld. npj Quantum Materials 6, 1 (2021).

The code has been used for calculations for the following publications and preprints:

  1. A. Chandrasekaran, L.C. Rhodes, E.A. Morales, C.A. Marques, P.D.C. King, P. Wahl, and J.J. Betouras, Engineering Higher Order Van Hove singularities in two dimensions: the example of the surface layer of Sr2RuO4, arxiv/2310.15331, submitted.
  2. Carolina A. Marques, Philip A.E. Murgatroyd, Rosalba Fittipaldi, Weronika Osmolska, Brendan Edwards, Izidor Benedičič, Gesa-R. Siemann, Luke C. Rhodes, Sebastian Buchberger, Masahiro Naritsuka, Edgar Abarca-Morales, Daniel Halliday, Craig Polley, Mats Leandersson, Masafumi Horio, Johan Chang, Raja Arumugam, Mariateresa Lettieri, Veronica Granata, Antonio Vecchione, Phil D.C. King and Peter Wahl, Spin-orbit coupling induced Van Hove singularity in proximity to a Lifshitz transition in Sr4Ru3O10, npj Quantum Materials 9, 35 (2024), arxiv/2303.05587.
  3. Masahiro Naritsuka, Izidor Benedičič, Luke C. Rhodes, Carolina A. Marques, Christopher Trainer, Zhiwei Li, Alexander C. Komarek, and Peter Wahl, Compass-like manipulation of electronic nematicity in Sr3Ru2O7, Proc. Nat. Acad. Sci. 120, e2308972120 (2023), arxiv/2305.11210.
  4. Luke C. Rhodes, Weronika Osmolska, Carolina A. Marques, and Peter Wahl, Nature of quasiparticle interference in three dimensions, Phys. Rev. B 107, 045107 (2023), arxiv/2208.00995.
  5. Izidor Benedičič, Masahiro Naritsuka, Luke C. Rhodes, Christopher Trainer, Yoshiko Nanao, Aaron B. Naden, Rosalba Fittipaldi, Veronica Granata, Mariateresa Lettieri, Antonio Vecchione, and Peter Wahl, Interplay of ferromagnetism and spin-orbit coupling in Sr4Ru3O10, Phys. Rev. B 106, L241107 (2022) (Editor’s suggestion).

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