Published June 29, 2022 | Version v1
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turboMagnon - A code for the simulation of spin-wave spectra using Liouville-Lanczos approach to time-dependent density-functional perturbation theory

  • 1. LPEM, ESPCI Paris, PSL Research University, CNRS, Sorbonne Université, 75005 Paris France, European Union
  • 2. SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy, European Union
  • 3. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

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Description

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear spin-polarized framework and the self-consistent inclusion of spin-orbit coupling that allow to model complex magnetic excitations. The spin susceptibility matrix is computed using the Lanczos recursion algorithm that is implemented in two flavors - the non-Hermitian and the pseudo-Hermitian one. turboMagnon is open-source software distributed under the terms of the GPL as a component of QE. As with other components, turboMagnon is optimized to run on massively parallel architectures using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. The effectiveness of the code is showcased by computing magnon dispersions for the CrI₃ monolayer, and the importance of the spin-orbit coupling is discussed.

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References

Preprint
Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, Iurii Timrov, arXiv:2203.01120

Journal reference
Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, Iurii Timrov, Comput. Phys. Commun., 280, 108500 (2022)., doi: 10.1016/j.cpc.2022.108500

Journal reference
Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, Iurii Timrov, Comput. Phys. Commun., 280, 108500 (2022).