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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.
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.
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 ScienceThe Journal 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.
Generalized gradient approximation for solids and their surfaces
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of…
Assessing the performance of recent density functionals for bulk solids
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a…
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.
- J. Perdew, A. Ruzsinszky, L. Constantin, Jianwei Sun, G. Csonka
- PhysicsJournal of chemical theory and computation
- 2 March 2009
Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not…
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient-approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within the framework of the…
Workhorse semilocal density functional for condensed matter physics and quantum chemistry.
- J. Perdew, A. Ruzsinszky, G. Csonka, L. Constantin, Jianwei Sun
- ChemistryPhysical review letters
- 27 June 2009
The construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.
It is shown that the recently developed non-empirical strongly constrained and appropriately normed SCAN meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials.
Understanding band gaps of solids in generalized Kohn–Sham theory
- J. Perdew, Weitao Yang, A. Görling
- PhysicsProceedings of the National Academy of Sciences
- 24 August 2016
In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added.