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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-electronExpand
Restoring the density-gradient expansion for exchange in solids and surfaces.
A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces. Expand
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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-symmetryExpand
Rationale for mixing exact exchange with density functional approximations
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 procedureExpand
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
This work constructs a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters, and describes both molecules and solids with high accuracy, as shown by extensive numerical tests. Expand
Jacob’s ladder of density functional approximations for the exchange-correlation energy
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 energyExpand
Strongly Constrained and Appropriately Normed Semilocal Density Functional.
This work proposes the first meta-generalized-gradient approximation that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can, and is also exact or nearly exact for a set of "appropriate norms," including rare-gas atoms and nonbonded interactions. Expand
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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 $N$ isExpand
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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-correlationExpand