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Exchange-Correlation Energy Functional Based on the Airy-Gas Reference System
Lucian A. Constantin, Adrienn Ruzsinszky, John P. Perdew
In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random…
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +2
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient appro…
Assessing the Performance of Recent Density Functionals for Bulk Solids
Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky +5
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…
Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces
Lucian A. Constantin, John P. Perdew, J. M. Pitarke
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact…