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…
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
- J. Perdew, K. Burke, M. Ernzerhof
- Chemistry, 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…
Restoring the density-gradient expansion for exchange in solids and surfaces.
- J. Perdew, A. Ruzsinszky, K. Burke
- PhysicsPhysical Review Letters
- 1 November 2007
A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces.
Rationale for mixing exact exchange with density functional approximations
- J. Perdew, M. Ernzerhof, K. Burke
- Physics
- 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…
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
- J. Tao, J. Perdew, V. Staroverov, G. Scuseria
- PhysicsPhysical Review Letters
- 8 June 2003
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.
Strongly Constrained and Appropriately Normed Semilocal Density Functional.
- Jianwei Sun, A. Ruzsinszky, J. Perdew
- PhysicsPhysical Review Letters
- 12 April 2015
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.
Jacob’s ladder of density functional approximations for the exchange-correlation energy
- J. Perdew, K. Schmidt
- Physics
- 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…
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…
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
- J. Perdew, R. Parr, M. Levy, J. L. Balduz
- Materials Science, Mathematics
- 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…
Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.
- J. Perdew, A. Ruzsinszky, J. Tao, V. Staroverov, G. Scuseria, G. Csonka
- Computer ScienceJournal of Chemical Physics
- 17 August 2005
It is argued for the theoretical and practical importance of recovering the correct uniform density limit, which many semiempirical functionals fail to do.
...
...