Showing papers on "Orbital-free density functional theory published in 1979"
TL;DR: The v-representability problem, which is especially severe for trial first-order density matrices, has been solved and universal variational functionals in Hartree-Fock and other restricted wavefunction theories are presented.
Abstract: Universal variational functionals of densities, first-order density matrices, and natural spin-orbitals are explicitly displayed for variational calculations of ground states of interacting electrons in atoms, molecules, and solids. In all cases, the functionals search for constrained minima. In particular, following Percus [Formula: see text] is identified as the universal functional of Hohenberg and Kohn for the sum of the kinetic and electron—electron repulsion energies of an N-representable trial electron density ρ. Q[ρ] searches all antisymmetric wavefunctions Ψρ which yield the fixed. ρ. Q[ρ] then delivers that expectation value which is a minimum. Similarly, [Formula: see text] is shown to be the universal functional for the electron—electron repulsion energy of an N-representable trial first-order density matrix γ, where the actual external potential may be nonlocal as well as local. These universal functions do not require that a trial function for a variational calculation be associated with a ground state of some external potential. Thus, the v-representability problem, which is especially severe for trial first-order density matrices, has been solved. Universal variational functionals in Hartree—Fock and other restricted wavefunction theories are also presented. Finally, natural spin-orbital functional theory is compared with traditional orbital formulations in density functional theory.
1,687 citations
TL;DR: In this paper, the local spin density approximation (LSDA) for electronic exchange and correlation is corrected by subtraction of the residual self-interaction of each orbital, yielding an orbital functional theory as a direct generalization of density functional theory.
120 citations
TL;DR: In this article, the electronic structure of the (001) surface of b.c. K has been studied by direct determination of the density matrix in a local orbital basis, based on a variational treatment of the ground state energy applying the Hohenberg-Kohn-Sham functional formalism.
17 citations
TL;DR: In this article, the density functional approach is reformulated by using the most general form of the Hohenberg-Kohn theorem based on p -particle densities, and a comparison with the reduced density matrix theory is made, exhibiting fully the p-particle hierarchy of both theories.
Abstract: The density functional approach is reformulated by using the most general form of the Hohenberg-Kohn theorem based on p -particle densities. Comparison with the reduced density matrix theory is made, exhibiting fully the p -particle hierarchy of both theories. Some advantages and drawbacks of the generalized density functional approach are discussed. The 1-particle spin-polarized case is presented to indicate the place of the usual DFA within the framework of the generalized theory.
4 citations