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Scientific article
English

Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments

Contributors

Wesolowski, Tomasz Adam

Published in

Chimia, vol. 58, no. 5, p. 311-315

Publication date

2004

Abstract

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.

Keywords

  • Density functional theory
  • Kinetic energy functional
  • Orbital-free embedding
  • Orbitals

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

WESOLOWSKI, Tomasz Adam. Quantum Chemistry ‘Without Orbitals’ - An Old Idea and Recent Developments. In: Chimia, 2004, vol. 58, n° 5, p. 311–315. doi: 10.2533/000942904777677885

Identifiers

Journal ISSN

0009-4293
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Technical informations

Creation

06/10/2009 11:58:57

First validation

06/10/2009 11:58:57

Update

14/03/2023 15:16:05

Status update

14/03/2023 15:16:05

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