July 25, 2017 Journal article Open Access

Yan Pan; Xiaoying Dai; Stefano De Gironcoli; Xin-Gao Gong; Gian-Marco Rignanese; Aihui Zhou

JSON Export

{
  "files": [
    {
      "links": {
        "self": "https://zenodo.org/api/files/b4a51b00-ee10-412d-aa07-3caa9a3cd443/DeGironcoli17.pdf"
      }, 
      "checksum": "md5:4d4160a2e2e77f0fbfe2eab4fa7fa317", 
      "bucket": "b4a51b00-ee10-412d-aa07-3caa9a3cd443", 
      "key": "DeGironcoli17.pdf", 
      "type": "pdf", 
      "size": 359286
    }
  ], 
  "owners": [
    28886
  ], 
  "doi": "10.1016/j.jcp.2017.07.033", 
  "stats": {
    "version_unique_downloads": 53.0, 
    "unique_views": 127.0, 
    "views": 138.0, 
    "version_views": 138.0, 
    "unique_downloads": 53.0, 
    "version_unique_views": 127.0, 
    "volume": 19401444.0, 
    "version_downloads": 54.0, 
    "downloads": 54.0, 
    "version_volume": 19401444.0
  }, 
  "links": {
    "doi": "https://doi.org/10.1016/j.jcp.2017.07.033", 
    "latest_html": "https://zenodo.org/record/852984", 
    "bucket": "https://zenodo.org/api/files/b4a51b00-ee10-412d-aa07-3caa9a3cd443", 
    "badge": "https://zenodo.org/badge/doi/10.1016/j.jcp.2017.07.033.svg", 
    "html": "https://zenodo.org/record/852984", 
    "latest": "https://zenodo.org/api/records/852984"
  }, 
  "created": "2017-08-29T07:45:18.956871+00:00", 
  "updated": "2020-01-20T17:22:45.553449+00:00", 
  "conceptrecid": "852983", 
  "revision": 6, 
  "id": 852984, 
  "metadata": {
    "access_right_category": "success", 
    "doi": "10.1016/j.jcp.2017.07.033", 
    "description": "<p>Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.</p>\n\n<p>[1] X. Dai, X.G. Gong, A. Zhou, J. Zhu<strong> </strong><strong>, A parallel orbital-updating approach for electronic structure calculations,</strong> arXiv:1405.0260 (2014)</p>", 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "title": "A parallel orbital-updating based plane-wave basis method for electronic structure calculations", 
    "journal": {
      "volume": "348", 
      "pages": "482-492", 
      "title": "Journal of Computational Physics"
    }, 
    "relations": {
      "version": [
        {
          "count": 1, 
          "index": 0, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "852983"
          }, 
          "is_last": true, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "852984"
          }
        }
      ]
    }, 
    "communities": [
      {
        "id": "e-cam"
      }
    ], 
    "grants": [
      {
        "code": "676531", 
        "links": {
          "self": "https://zenodo.org/api/grants/10.13039/501100000780::676531"
        }, 
        "title": "An e-infrastructure for software, training and consultancy in simulation and modelling", 
        "acronym": "E-CAM", 
        "program": "H2020", 
        "funder": {
          "doi": "10.13039/501100000780", 
          "acronyms": [], 
          "name": "European Commission", 
          "links": {
            "self": "https://zenodo.org/api/funders/10.13039/501100000780"
          }
        }
      }
    ], 
    "keywords": [
      "Density functional theory Electronic structure Plane-wave Parallel orbital-updating"
    ], 
    "publication_date": "2017-07-25", 
    "creators": [
      {
        "affiliation": "Chinese Academy of Sciences, Beijing", 
        "name": "Yan Pan"
      }, 
      {
        "affiliation": "Chinese Academy of Sciences, Beijing", 
        "name": "Xiaoying Dai"
      }, 
      {
        "affiliation": "Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre", 
        "name": "Stefano De Gironcoli"
      }, 
      {
        "affiliation": "Fudan University, Shanghai", 
        "name": "Xin-Gao Gong"
      }, 
      {
        "affiliation": "Universite catholique de Louvain", 
        "name": "Gian-Marco Rignanese"
      }, 
      {
        "affiliation": "Chinese Academy of Sciences, Beijing", 
        "name": "Aihui Zhou"
      }
    ], 
    "access_right": "open", 
    "resource_type": {
      "subtype": "article", 
      "type": "publication", 
      "title": "Journal article"
    }
  }
}