Analysis of the kinetic energy functional in density functional theory

Journal Article (Journal Article)

The density matrix that leads to a minimum kinetic energy for a given density is considered as a convex superposition of pure states. It is shown that the conditions of stationarity of the kinetic energy and collapse to the given density require that each of the pure state wave functions involved be a single determinant in the same eigenspace of a particular, n-electron Hamiltonian and that all of the orbitals are eigenfunctions of the same effective one-electron Hamiltonian. The potential function arises originally as a Lagrange multiplier associated with the density constraint. In some cases it can (at least in principle) be determined. The role of electron-electron interactions and possible treatment of excited states are considered. © 1986 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Yang, W; Harriman, JE

Published Date

  • January 1, 1986

Published In

Volume / Issue

  • 84 / 6

Start / End Page

  • 3320 - 3323

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.450265

Citation Source

  • Scopus