Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory

Journal Article (Journal Article)

A new approach for the calculation of ground states of many-electron systems is developed via an integral formulation of the Hohenberg-Kohn-Sham density-functional theory. Orbitals are not employed. In place of the set of one-electron equations, the total electron density is explicitly expressed in terms of the Kohn-Sham local potential through a multidimensional integration. This offers the possibility of ab initio calculations for molecules with very many electrons. The method can also be applied to calculate Compton profiles. © 1987 The American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Yang, W

Published Date

  • January 1, 1987

Published In

Volume / Issue

  • 59 / 14

Start / End Page

  • 1569 - 1572

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/PhysRevLett.59.1569

Citation Source

  • Scopus