Skip to main content
padlock icon - secure page this page is secure

Open Access Quantum Chemistry 'Without Orbitals' – An Old Idea and Recent Developments

Download Article:
(PDF 216.2 kb)
The role of one-electron functions known as orbitals in various theoretical methods used to describe molecules and complex materials at a quantum mechanical level is outlined in a historical perspective. A hierarchy consisting of three types of general formalism, ordered according to the importance of orbital-dependent expressions in the total energy, is presented. Two such formalisms, less known to the general chemistry community, are discussed in detail together with their recent applications in modelling complex systems: a) the orbital-free formulation of density functional theory, which does not use orbitals at all and which can be seen as the modern realization of the original ideas of Thomas and Fermi, and b) the density partitioning based formalism, in which the orbitals are used only for smaller parts of a larger system (subsystems). The emphasis is placed on the second type of formalism, a topic of strong interest of our Geneva group.
No References for this article.
No Supplementary Data.
No Article Media
No Metrics


Document Type: Editorial

Publication date: May 1, 2004

More about this publication?
  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

  • Editorial Board
  • Information for Authors
  • Subscribe to this Title
  • Information for Advertisers
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more