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{
"updated": "2024-09-26T11:51:05.805183+00:00",
"metadata": {
"_oai": {
"id": "oai:materialscloud.org:2358"
},
"version": 1,
"is_last": true,
"_files": [
{
"size": 107237509,
"checksum": "md5:f991869eca11a0010b0f4edbb1114c76",
"key": "SIESTA-BdG-Nb.aiida",
"description": "AiiDA export of the data that supports the findings in the paper"
},
{
"size": 19841,
"checksum": "md5:2adfbdd081c15b236b8c8287072da29e",
"key": "Figures-section-3a.ipynb",
"description": "Notebook to produce the plots for section 3a of the paper"
},
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"key": "Figures-appendix-B1.ipynb",
"description": "Notebook to produce the plots for appendix B.1 of the paper"
},
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"description": "Notebook to produce the plots for appendix B.3 of the paper"
},
{
"size": 2017,
"checksum": "md5:505a8d6bb01c12ddbf1b6fb13c62f463",
"key": "requirements.txt",
"description": "The list of packages required to use the notebooks, the versions of these packages were tested to work properly"
},
{
"size": 221,
"checksum": "md5:8e1ed525894336f73238641fbc9839c8",
"key": "requirements-minimal.txt",
"description": "Minimal list of required packages to run the notebooks with strict versioning replaced by minimum versions"
},
{
"size": 4820,
"checksum": "md5:ed87e5d667cdf1f0ed47d20ad6b2557f",
"key": "README.md",
"description": "Description of the files in this dataset and how to use them"
}
],
"keywords": [
"density-functional theory",
"Superconductivity",
"Bogoliubov-de Gennes",
"SIESTA",
"Nb",
"AiiDA",
"AiiDA-Siesta",
"PRACE",
"Horizon Europe",
"MaX",
"H2020",
"Marie Curie Fellowship"
],
"description": "We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles method and code for material simulations which uses pseudopotentials and a localized basis set. This unified approach describes both conventional and unconventional superconducting states, and enables a description of inhomogeneous superconductors and heterostructures. We demonstrate the validity, accuracy, and efficiency of SIESTA-BdG by computing physically relevant quantities (superconducting charge density, band structure, superconducting gap features, density of states) for conventional singlet (Nb, Pb) and unconventional (FeSe) superconductors. We find excellent agreement with experiments and results obtained within the KKR-BdG computational framework. SIESTA-BdG forms the basis for modelling quantum transport in superconducting devices and including - in an approximate fashion - the superconducting DFT potential of Oliveira, Gross, and Kohn.\n\nThis dataset contains the calculations performed on bulk Nb and the associated notebooks used to generate figures from this data.",
"contributors": [
{
"affiliations": [
"Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands"
],
"givennames": "Riccardo",
"familyname": "Reho"
},
{
"affiliations": [
"Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain"
],
"givennames": "Nils",
"familyname": "Wittemeier"
},
{
"affiliations": [
"Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands"
],
"givennames": "Arnold Herman",
"email": "materialscloud@ahkole.nl",
"familyname": "Kole"
},
{
"affiliations": [
"Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain"
],
"givennames": "Pablo",
"familyname": "Ordej\u00f3n"
},
{
"affiliations": [
"Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands",
"Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain"
],
"givennames": "Zeila",
"email": "z.zanolli@uu.nl",
"familyname": "Zanolli"
}
],
"edited_by": 1500,
"owner": 1500,
"doi": "10.24435/materialscloud:3k-4e",
"title": "Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code",
"license": "Creative Commons Attribution 4.0 International",
"mcid": "2024.143",
"id": "2358",
"conceptrecid": "2357",
"status": "published",
"publication_date": "Sep 26, 2024, 10:57:13",
"license_addendum": null,
"references": [
{
"comment": "Preprint where the SIESTA-BdG method is introduced and where this dataset is discussed",
"type": "Preprint",
"url": "https://arxiv.org/abs/2406.02022",
"doi": "10.48550/arXiv.2406.02022",
"citation": "R. Reho, N. Wittemeier, A. H. Kole, P. Ordej\u00f3n, Z. Zanolli, arXiv:2406.02022 [cond-mat.supr-con] (2024)"
},
{
"comment": "Paper where the SIESTA-BdG method is introduced and where this dataset is discussed",
"type": "Journal reference",
"citation": "R. Reho, N. Wittemeier, A. H. Kole, P. Ordej\u00f3n, Z. Zanolli, Physical Review B (accepted)"
},
{
"comment": "Paper where the SIESTA method is introduced",
"type": "Journal reference",
"url": "https://iopscience.iop.org/article/10.1088/0953-8984/14/11/302",
"doi": "10.1088/0953-8984/14/11/302",
"citation": "Jos\u00e9 M Soler, Emilio Artacho, Julian D Gale, Alberto Garc\u00eda, Javier Junquera, Pablo Ordej\u00f3n, Daniel S\u00e1nchez-Portal, J. Phys.: Condens. Matter 14, 2745-2779 (2002)"
},
{
"comment": "Reference for SIESTA code and the AiiDA-Siesta plugin",
"type": "Journal reference",
"url": "https://pubs.aip.org/aip/jcp/article/152/20/204108/1059656",
"doi": "10.1063/5.0005077",
"citation": "Alberto Garc\u00eda, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerd\u00e1, Fabiano Corsetti, Ram\u00f3n Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo Garc\u00eda-Fern\u00e1ndez, V. M. Garc\u00eda-Su\u00e1rez, Sandra Garc\u00eda, Georg Huhs, Sergio Illera, Richard Koryt\u00e1r, Peter Koval, Irina Lebedeva, Lin Lin, Pablo L\u00f3pez-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordej\u00f3n, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel S\u00e1nchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, Javier Junquera, J. Chem. Phys. 152, 204108 (2020)"
},
{
"comment": "The SIESTA code used for Density Functional Theory calculations in the normal and superconducting state",
"type": "Software",
"url": "https://siesta-project.org/siesta/",
"citation": "The SIESTA code"
},
{
"comment": "The AiiDA-Siesta plugin",
"type": "Software",
"url": "https://github.com/siesta-project/aiida_siesta_plugin",
"citation": "The AiiDA-Siesta plugin"
},
{
"comment": "The sisl package used to postprocess the data",
"type": "Software",
"url": "https://zenodo.org/records/7567793",
"doi": "10.5281/zenodo.7567793",
"citation": "Nick Papior, Pol Febrer, Thomas Frederiksen, Nils Wittemeier, Arnold Kole. (2023). zerothi/sisl: v0.13.0 (v0.13.0)"
},
{
"comment": "Paper describing the NumPy package",
"type": "Journal reference",
"url": "https://www.nature.com/articles/s41586-020-2649-2",
"doi": "10.1038/s41586-020-2649-2",
"citation": "Charles R. Harris, K. Jarrod Millman, St\u00e9fan J. van der Walt et al., Nature 585, 357-362 (2020)"
},
{
"comment": "Paper describing the matplotlib package",
"type": "Journal reference",
"url": "https://ieeexplore.ieee.org/document/4160265/",
"doi": "10.1109/MCSE.2007.55",
"citation": "J. D. Hunter, Computing in Science & Engineering 9, 90-95 (2007)"
}
]
},
"id": "2358",
"revision": 3,
"created": "2024-09-25T18:38:34.161875+00:00"
}