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Generalized Gradient Approximation Made Simple.
TLDR
A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Expand
Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density.
  • Görling, Ernzerhof
  • Physics, Medicine
  • Physical review. A, Atomic, molecular, and…
  • 1 June 1995
TLDR
The influence of a coupling parameter turning on the electron-electron interaction on the difference between Kohn-Sham and Hartree-Fock kinetic and exchange energies is investigated and the formulation and validity of the Hohenberg-Kohn theorem in basis set representations are discussed. Expand
Taylor-series expansion of density functionals.
  • Ernzerhof
  • Physics, Medicine
  • Physical review. A, Atomic, molecular, and…
  • 1 December 1994
Density-functional theory as an example for the construction of stationarity principles.
  • Ernzerhof
  • Physics, Medicine
  • Physical review. A, Atomic, molecular, and…
  • 1994
TLDR
Using a well-known procedure in quantum statistical mechanics for the construction of stationarity principles, the variational principles of Hohenberg, Kohn, and Mermin are obtained as are generalizations thereof. Expand
Exact local exchange potential from Fock equations at vanishing coupling constant, and delta Tc/ delta n from wave-function calculations at full coupling constant.
TLDR
The Kohn-Sham exchange potential for n is shown, which keeps the exact ground-state density of n, the Hartree-Fock density of H, independent of the coupling constant \ensuremath{\lambda. Expand