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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{
  "revision": 11, 
  "metadata": {
    "publication_date": "Jun 29, 2022, 17:46:28", 
    "_oai": {
      "id": "oai:materialscloud.org:1397"
    }, 
    "license": "Creative Commons Attribution 4.0 International", 
    "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 CrI\u2083 monolayer, and the importance of the spin-orbit coupling is discussed.", 
    "contributors": [
      {
        "familyname": "Gorni", 
        "affiliations": [
          "LPEM, ESPCI Paris, PSL Research University, CNRS, Sorbonne Universit\u00e9, 75005 Paris France, European Union"
        ], 
        "email": "gornitom@gmail.com", 
        "givennames": "Tommaso"
      }, 
      {
        "familyname": "Baseggio", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy, European Union"
        ], 
        "givennames": "Oscar"
      }, 
      {
        "familyname": "Delugas", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy, European Union"
        ], 
        "givennames": "Pietro"
      }, 
      {
        "familyname": "Baroni", 
        "affiliations": [
          "SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy, European Union"
        ], 
        "givennames": "Stefano"
      }, 
      {
        "familyname": "Timrov", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "iurii.timrov@epfl.ch", 
        "givennames": "Iurii"
      }
    ], 
    "edited_by": 784, 
    "title": "turboMagnon - A code for the simulation of spin-wave spectra using Liouville-Lanczos approach to time-dependent density-functional perturbation theory", 
    "conceptrecid": "1396", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:6j-kd", 
    "mcid": "2022.89", 
    "_files": [
      {
        "size": 3098, 
        "key": "README.txt", 
        "checksum": "md5:74d2dacd3ce47f3dc6cbf8d6f38755d9", 
        "description": "The README.txt file describes the content of \"CODE_TURBOMAGNONS.zip\""
      }, 
      {
        "size": 151711003, 
        "key": "CODE_TURBOMAGNON.zip", 
        "checksum": "md5:b932d41a6a5a8d0dfcf24948a1bf81c2", 
        "description": "This is a collection of input files and output files which were used to produce all the data reported"
      }
    ], 
    "id": "1397", 
    "keywords": [
      "inelastic neutron scattering", 
      "spin-wave spectra", 
      "magnons", 
      "spin-orbit coupling", 
      "time-dependent density-functional perturbation the", 
      "Quantum ESPRESSO", 
      "linear response", 
      "Liouville-Lanczos approach", 
      "MaX", 
      "MARVEL", 
      "CINECA"
    ], 
    "is_last": true, 
    "status": "published", 
    "references": [
      {
        "url": "https://doi.org/10.48550/arXiv.2203.01120", 
        "type": "Preprint", 
        "citation": "Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, Iurii Timrov, arXiv:2203.01120"
      }, 
      {
        "doi": "10.1016/j.cpc.2022.108500", 
        "url": "https://www.sciencedirect.com/science/article/pii/S0010465522002193?via%3Dihub", 
        "type": "Journal reference", 
        "citation": "Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, Iurii Timrov, Comput. Phys. Commun., 280, 108500 (2022)."
      }
    ], 
    "version": 1, 
    "owner": 784
  }, 
  "id": "1397", 
  "created": "2022-06-29T09:32:19.172479+00:00", 
  "updated": "2022-08-31T07:52:42.565664+00:00"
}