Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

  title={Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]},
  author={John P. Perdew and Kieron Burke and Matthias Ernzerhof},
  journal={Physical Review Letters},
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetry solutions, the UHF atomization energies become 17, 220, and 141 kcalymol, respectively, and the mean absolute error of all the UHF atomization energies becomes 69.8 kcalymol. The PBE correlation energy of the two-electron ions of nuclear charge Z ! ` should be corrected to 20.0479 hartree, consistent… 

Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional

We present the results of Kohn-Sham calculations on molecules, surfaces, and solids which were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and R. E. Cohen, Phys.

Nonlocal van der Waals functionals: the case of rare-gas dimers and solids.

Several variants of the nonlocal van der Waals density functionals have been tested on rare-gas dimers and solids and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction is provided.

Polarized Gaussian basis sets from one-electron ions.

  • S. Lehtola
  • Physics
    The Journal of chemical physics
  • 2020
The feasibility of the one-electron approach to basis sets suitable for electronic structure calculations is demonstrated and the accuracy of the polarized basis sets is demonstrated by calculations on a small set of molecules by comparison to fully numerical reference values, which show that chemical accuracy can be reached even for challenging cases such as SF6.

Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids.

A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) and it is concluded that for strongly bound solids, functionals of the GGA are as accurate as the more sophisticated functional of the higher rungs, while it is necessary to use dispersion corrected functionals in order to expect at least meaningful results for weakly boundsolids.

Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter

This work proposes a scheme where the connection between ε and α is optimized based on experimental band gaps, and shows that this approach can be combined with a non-self-consistent hybrid approximation to speed up the calculations considerably, while retaining an excellent accuracy in most cases.

Insight into the performance of GGA functionals for solid-state calculations

Many exchange-correlation functionals of the generalized gradient approximation (GGA) are available in the literature. More particularly, during the last few years several research groups have

Tests of functionals for systems with fractional electron number.

This paper quantifies many-electron SIE of a number of approximations by performing calculations on fractionally charged atoms and demonstrates the direct relevance of these studies to such problems of common approximate functionals as instabilities of anions, spurious fractional charges on dissociated atoms, and poor description of charge transfer.

Comment on “Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density-functional calculations?” [J. Chem. Phys. 111, 7727 (1999)]

In this comment, it is pointed out that the generalized gradient approximation (GGA) functionals considered by Milet et al. [ J. Chem. Phys. 111, 7727 (1999)] share the same exchange part (B88) which

Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides

For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange energy is used instead of the local density approximation (LDA) or generalized gradient approximation (GGA)

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.

The effect of the proper use of complex-valued orbitals on the atomization energies of molecules in the W4-11 data set is studied and it is found that the correction has a tendency to weaken the binding of molecules.