Automated computational workflows for muon spin spectroscopy

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{
  "metadata": {
    "edited_by": 122, 
    "owner": 122, 
    "_oai": {
      "id": "oai:materialscloud.org:2314"
    }, 
    "description": "Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides advantages in cases of strong incoherent scattering or neutron absorption. By integrating computational methods (DFT+\u03bc), the microscopic interactions driving the observed signals can be precisely quantified, enhancing the technique\u2019s predictive power. We present a set of efficient algorithms and workflows - implemented in the AiiDA framework - that automate the DFT+\u03bc procedure, where the muon is treated as a hydrogen impurity within the density functional theory framework. Our approach automates the identification of muon stopping sites, dipolar interactions, and hyperfine interactions. In this record we share the result of our calculations on well-known compounds, to demonstrate the accuracy and ease of use of our protocol.", 
    "mcid": "2024.132", 
    "id": "2314", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G.Pizzi, P. Bonfa', arXiv, 2408.16722 (2024)", 
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2408.16722", 
        "comment": "Preprint in which the method is described and the data is discussed", 
        "doi": "https://doi.org/10.48550/arXiv.2408.16722"
      }, 
      {
        "citation": "aiida-muon plugin", 
        "type": "Software", 
        "url": "https://github.com/positivemuon/aiida-muon", 
        "comment": "The release of the code used in this work is v1.0.0", 
        "doi": ""
      }, 
      {
        "citation": "aiida-impuritysupercellconv plugin", 
        "type": "Software", 
        "url": "https://github.com/positivemuon/aiida-impuritysupercellconv", 
        "comment": "The release of the code used in this work is v1.0.0"
      }
    ], 
    "doi": "10.24435/materialscloud:yy-ds", 
    "keywords": [
      "muon spin spectroscopy", 
      "DFT+mu", 
      "AiiDA", 
      "Automated workflows", 
      "aiida-muon", 
      "aiida-impuritysupercellconv", 
      "first principles", 
      "density-functional theory"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Physics and Earth Sciences, University of Parma, 43124 Parma, Italy"
        ], 
        "familyname": "Onuorah", 
        "email": "ifeanyijohn.onuorah@unipr.it", 
        "givennames": "Ifeanyi J."
      }, 
      {
        "affiliations": [
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Bonacci", 
        "email": "miki.bonacci@psi.ch", 
        "givennames": "Miki"
      }, 
      {
        "affiliations": [
          "Dipartimento di Fisica e Astronomia \"A. Righi\", Universita' di Bologna, I-40127 Bologna, Italy"
        ], 
        "familyname": "Isah", 
        "givennames": "Muhammad M."
      }, 
      {
        "affiliations": [
          "Department of Physics and Earth Sciences, University of Parma, 43124 Parma, Italy"
        ], 
        "familyname": "Mazzani", 
        "givennames": "Marcello"
      }, 
      {
        "affiliations": [
          "Department of Physics and Earth Sciences, University of Parma, 43124 Parma, Italy"
        ], 
        "familyname": "De Renzi", 
        "email": "roberto.derenzi@unipr.it", 
        "givennames": "Roberto"
      }, 
      {
        "affiliations": [
          "Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Pizzi", 
        "email": "giovanni.pizzi@psi.ch", 
        "givennames": "Giovanni"
      }, 
      {
        "affiliations": [
          "Department of Physics and Earth Sciences, University of Parma, 43124 Parma, Italy"
        ], 
        "familyname": "Bonf\u00e0", 
        "email": "pietro.bonfa@unipr.it", 
        "givennames": "Pietro"
      }
    ], 
    "conceptrecid": "2313", 
    "version": 1, 
    "publication_date": "Aug 30, 2024, 10:13:31", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 3061909995, 
        "checksum": "md5:7f737ffc3648900976ea79ea22b094a4", 
        "description": "AiiDA database, ready to be imported, with the provenance of the calculations run in the project", 
        "key": "automated_muons.aiida"
      }, 
      {
        "size": 1442614788, 
        "checksum": "md5:2f846eebdd640ad9174ac5ace8d21960", 
        "description": "raw data of the simulations", 
        "key": "raw_inputs_outputs_scripts.tar.gz"
      }, 
      {
        "size": 4253, 
        "checksum": "md5:998fa8468f5f0cfe99d1cc4be7f78ff6", 
        "description": "Information on this entry, on how to read the raw data and plot the results", 
        "key": "README.txt"
      }, 
      {
        "size": 2793, 
        "checksum": "md5:088e9b735cbca021e863e9c7ac635458", 
        "description": "Informations on how to extract and inspect the automated_muons.aiida file", 
        "key": "README_AiiDA.txt"
      }
    ], 
    "title": "Automated computational workflows for muon spin spectroscopy"
  }, 
  "id": "2314", 
  "updated": "2024-08-30T13:24:21.499567+00:00", 
  "created": "2024-08-21T13:59:57.351130+00:00", 
  "revision": 9
}