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

Abstract

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 Quantum ESPRESSO. 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 CrI${}_3$ monolayer, and the importance of the spin-orbit coupling is discussed.

References in corpus (26)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum ESPRESSO toward the exascale
• Pseudo-Hermiticity versus PT Symmetry: The necessary condition for the reality of the spectrum of a non-Hermitian Hamiltonian
• Turbo charging time-dependent density-functional theory with Lanczos chains
• Linear Response Calculations of Spin Fluctuations
• Magnetic Two-Dimensional Chromium Trihalides: A Theoretical Perspective
• Wannier-function approach to spin excitations in solids
• Different dimensionality trends in the Landau damping of magnons in iron, cobalt and nickel: time dependent density functional study
• Assessing the SCAN functional for itinerant electron ferromagnets
• turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• Evolution of spin excitations from bulk to monolayer FeSe
• Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
• Magnon softening in a ferromagnetic monolayer: a first-principles spin dynamics study
• Relativistic dynamical spin excitations of magnetic adatoms
• Dynamic transverse magnetic susceptibility in the projector augmented-wave method. Application to Fe, Ni, and Co
• Resonant inelastic x-ray scattering study of $\alpha$-RuCl${}_3$: a progress report
• RIXS studies of magnons and bimagnons in the lightly doped cuprate La2-xSrxCuO4
• Tuning spin excitations in magnetic films by confinement
• Spin dynamics from time-dependent density functional perturbation theory
• Probing of the interfacial Heisenberg and Dzyaloshinskii--Moriya exchange interaction by magnon spectroscopy
• Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
• Spin-density fluctuations and the fluctuation-dissipation theorem in 3d ferromagnetic metals

Cited by in corpus (3)

• Roadmap on Electronic Structure Codes in the Exascale Era
• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• First-principles study of the gap in the spin excitation spectrum of the CrI${}_3$ honeycomb ferromagnet