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

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

Gorni, Tommaso
•
Baseggio, Oscar
•
Delugas, Pietro
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November 1, 2022
Computer Physics Communications

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 CrI3 monolayer, and the importance of the spin-orbit coupling is discussed. (C) 2022 The Author(s). Published by Elsevier B.V.

  • Details
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Type
research article
DOI
10.1016/j.cpc.2022.108500
Web of Science ID

WOS:000853990000001

Author(s)
Gorni, Tommaso
Baseggio, Oscar
Delugas, Pietro
Baroni, Stefano
Timrov, Iurii  
Date Issued

2022-11-01

Publisher

ELSEVIER

Published in
Computer Physics Communications
Volume

280

Article Number

108500

Subjects

Computer Science, Interdisciplinary Applications

•

Physics, Mathematical

•

Computer Science

•

Physics

•

inelastic neutron scattering

•

spin-wave spectra

•

magnons

•

spin-orbit coupling

•

time-dependent density-functional perturbation theory

•

quantum espresso

•

linear response

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liouville-lanczos approach

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linear-response

•

scattering

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excitations

•

turbotddft

•

algorithms

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
September 26, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/191045
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