Hubbard-corrected Liouville-Lanczos TDDFT for accurate modeling of spin-wave excitations

Leveraging the efficiency of time-dependent density functional theory (TDDFT), we enhance the accuracy of magnon predictions in transition-metal (TM) compounds by incorporating Hubbard corrections. Our approach, implemented in the turboMagnon code of Quantum ESPRESSO [1], extends the Liouville-Lanczos method within a noncollinear DFT+Hubbard framework [2]. Importantly, Hubbard parameters are computed from first principles using density-functional perturbation theory [3]. Unlike conventional TDDFT with local-density approximation, our method mitigates strong self-interaction errors in TM compounds. We validate our approach by computing magnons in selected TM compounds, showcasing its potential for advancing predictive modeling of magnons in complex magnetic solids.

[1] T. Gorni et al., CPC 280, 108500 (2022)

[2] L. Binci et al., PRB 108, 115157 (2023)

[3] I. Timrov et al., PRB 98, 085127 (2018)