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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

Tommaso Gorni1*, Oscar Baseggio2, Pietro Delugas2, Stefano Baroni2, Iurii Timrov3*

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

* Corresponding authors emails: gornitom@gmail.com, iurii.timrov@epfl.ch
DOI10.24435/materialscloud:6j-kd [version v1]

Publication date: Jun 29, 2022

How to cite this record

Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, Iurii Timrov, turboMagnon - A code for the simulation of spin-wave spectra using Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Materials Cloud Archive 2022.89 (2022), doi: 10.24435/materialscloud:6j-kd.

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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README.txt
MD5md5:74d2dacd3ce47f3dc6cbf8d6f38755d9
3.0 KiB The README.txt file describes the content of "CODE_TURBOMAGNONS.zip"
CODE_TURBOMAGNON.zip
MD5md5:b932d41a6a5a8d0dfcf24948a1bf81c2
144.7 MiB This is a collection of input files and output files which were used to produce all the data reported

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

inelastic neutron scattering spin-wave spectra magnons spin-orbit coupling time-dependent density-functional perturbation the Quantum ESPRESSO linear response Liouville-Lanczos approach MaX MARVEL CINECA

Version history:

2022.89 (version v1) [This version] Jun 29, 2022 DOI10.24435/materialscloud:6j-kd