turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

نویسندگان

چکیده

We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed simulate spin-wave spectra in solid-state materials. The code is based on noncollinear spin-polarized framework and self-consistent inclusion spin-orbit coupling that allow model complex magnetic excitations. spin susceptibility matrix computed using Lanczos recursion algorithm implemented two flavors - non-Hermitian pseudo-Hermitian one. turboMagnon open-source software distributed under terms GPL as a component Quantum ESPRESSO. As with other components, optimized run massively parallel architectures native mathematical libraries (LAPACK FFTW) hierarchy custom parallelization layers built top MPI. effectiveness showcased by computing magnon dispersions for CrI$_3$ monolayer, importance discussed.

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ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 2022

ISSN: ['1879-2944', '0010-4655']

DOI: https://doi.org/10.1016/j.cpc.2022.108500