2026-05-26T06:29:28Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1397 2022-06-29T17:46:28Z openaire_data community-mcarchive

Gorni, Tommaso Timrov, Iurii Gorni, Tommaso Baseggio, Oscar Delugas, Pietro Baroni, Stefano Timrov, Iurii 2022-06-29 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. text/plain application/zip text/markdown https://doi.org/10.24435/materialscloud:6j-kd oai:materialscloud.org:1397 mcid:2022.89 eng Materials Cloud https://doi.org/10.48550/arXiv.2203.01120 https://doi.org/10.1016/j.cpc.2022.108500 https://www.sciencedirect.com/science/article/pii/S0010465522002193?via%3Dihub https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:c6-ey info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode 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 turboMagnon - A code for the simulation of spin-wave spectra using Liouville-Lanczos approach to time-dependent density-functional perturbation theory info:eu-repo/semantics/other