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


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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Gorni, Tommaso</dc:creator>
  <dc:creator>Baseggio, Oscar</dc:creator>
  <dc:creator>Delugas, Pietro</dc:creator>
  <dc:creator>Baroni, Stefano</dc:creator>
  <dc:creator>Timrov, Iurii</dc:creator>
  <dc:date>2022-06-29</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2022.89</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:6j-kd</dc:identifier>
  <dc:identifier>mcid:2022.89</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1397</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>inelastic neutron scattering</dc:subject>
  <dc:subject>spin-wave spectra</dc:subject>
  <dc:subject>magnons</dc:subject>
  <dc:subject>spin-orbit coupling</dc:subject>
  <dc:subject>time-dependent density-functional perturbation the</dc:subject>
  <dc:subject>Quantum ESPRESSO</dc:subject>
  <dc:subject>linear response</dc:subject>
  <dc:subject>Liouville-Lanczos approach</dc:subject>
  <dc:subject>MaX</dc:subject>
  <dc:subject>MARVEL</dc:subject>
  <dc:subject>CINECA</dc:subject>
  <dc:title>turboMagnon - A code for the simulation of spin-wave spectra using Liouville-Lanczos approach to time-dependent density-functional perturbation theory</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>