{
  "abstract": "This work presents an implementation of the original orbital-free Hohenberg-Kohn density functional theory in a form that is able to predict chemical bonding in molecules. The method is completely parameter-free and does not require analytical functional approximations. Instead, the proposed method is based on the idea that atoms are meaningful pieces of a molecule and thus, a promolecule, build from frozen spherical atomic entities, serves as a suitable model for the latter. This idea is imposed on the physical equations, originating from density functional theory converted into a bifunctional formalism.The viewpoint proposed in this study offers a new strategic way of subsequent approximation levels in orbital-free density functional theory. In this work the zeroth order approximation is shown to predict chemical bonding in molecules, providing a concept of the chemical bond without involving orbitals.",
  "author": "Finzel, Kati",
  "author_list": [
    {
      "affiliation": [],
      "family": "Finzel",
      "given": "Kati"
    }
  ],
  "doi": "10.1016/j.comptc.2018.10.004",
  "firstpage": "50",
  "issn": "2210-271X",
  "journal": "Computational and Theoretical Chemistry",
  "lastpage": "55",
  "online_date": "2018/10/22",
  "pages": "50-55",
  "publication_date": "2018/11/15",
  "publisher": "Elsevier",
  "title": "Chemical bonding without orbitals",
  "type": "article",
  "url": "https://www.sciencedirect.com/science/article/abs/pii/S2210271X18305656",
  "volume": "1144",
  "year": "2018"
}