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Self-interaction correction to density-functional approximations for many-electron systems

exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron… Expand

Restoring the density-gradient expansion for exchange in solids and surfaces.

- J. Perdew, A. Ruzsinszky, +5 authors K. Burke
- Physics, Medicine
- Physical review letters
- 1 November 2007

TLDR

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

- J. Perdew, K. Burke, M. Ernzerhof
- Physics
- 17 February 1997

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… Expand

Rationale for mixing exact exchange with density functional approximations

- J. Perdew, M. Ernzerhof, K. Burke
- Chemistry
- 8 December 1996

Density functional approximations for the exchange‐correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−EDFAx). This procedure… Expand

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

- J. Tao, J. Perdew, V. Staroverov, G. Scuseria
- Physics, Medicine
- Physical review letters
- 8 June 2003

TLDR

Jacob’s ladder of density functional approximations for the exchange-correlation energy

- J. Perdew, K. Schmidt
- Chemistry
- 14 August 2001

The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy… Expand

Strongly Constrained and Appropriately Normed Semilocal Density Functional.

- J. Sun, A. Ruzsinszky, J. Perdew
- Physics, Medicine
- Physical review letters
- 12 April 2015

TLDR

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

- J. Perdew, R. Parr, M. Levy, J. L. Balduz
- Physics
- 6 December 1982

The Hohenberg-Kohn theorem is extended to fractional electron number $N$, for an isolated open system described by a statistical mixture. The curve of lowest average energy ${E}_{N}$ versus $N$ is… Expand

Exchange-correlation energy of a metallic surface: Wave-vector analysis

- D. Langreth, J. Perdew
- Physics
- 15 March 1977

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

- V. Staroverov, G. Scuseria, J. Tao, J. Perdew
- Chemistry
- 2 December 2003

A comprehensive study is undertaken to assess the nonempirical meta-generalized gradient approximation (MGGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) against 14 common exchange-correlation… Expand

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