{
  "id": "1805.06436",
  "version": "v1",
  "published": "2018-05-16T17:29:14.000Z",
  "updated": "2018-05-16T17:29:14.000Z",
  "title": "New generation of effective core potentials from correlated calculations: 3d transition metal series",
  "authors": [
    "Abdulgani Annaberdiyev",
    "Guangming Wang",
    "Cody A. Melton",
    "M. Chandler Bennett",
    "Luke Shulenburger",
    "Lubos Mitas"
  ],
  "comment": "21 pages, 13 figures, 13 tables",
  "categories": [
    "cond-mat.mtrl-sci",
    "physics.chem-ph"
  ],
  "abstract": "Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. Here we present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e, with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically $\\approx$ 0.01-0.02 eV or better. They also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation range of interatomic distances.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2018-05-16T17:29:14.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "3d transition metal series",
      "effective core potentials",
      "correlated calculations",
      "generation",
      "3d transition series sc"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 21,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}