Assessing the performance of recent density functionals for bulk solids
By G. Csonka, J. Perdew, A. Ruzsinszky, P. Philipsen, Sébastien Lebègue, Joachim A. Paier, Oleg A. Vydrov, J. Ángyán. 2009
694 citations recorded by the source corpus.
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 test set of 24 solid metals and nonmetals. The functionals tested are the modified Perdew-Burke-Ernzerhof generalized gradient approximation PBEsol GGA, the second-order GGA SOGGA, and the Armiento-Mattsson 2005 AM05 GGA. For completeness, we also test more standard functionals: the local density approximation, the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria meta-GGA. We find that the recent density functionals for solids reach a high accuracy for bulk properties lattice constant and bulk modulus. For the cohesive energy, PBE is better than PBEsol overall, as expected, but PBEsol is actually better for the alkali metals and alkali halides. For fair comparison of calculated and experimental results, we consider the zeropoint phonon and finite-temperature effects ignored by many workers. We show how GAUSSIAN basis sets and inaccurate experimental reference data may affect the rating of the quality of the functionals. The results show that PBEsol and AM05 perform somewhat differently from each other for alkali metal, alkaline-earth metal, and alkali halide crystals where the maximum value of the reduced density gradient is about 2, but perform very similarly for most of the other solids where it is often about 1. Our explanation for this is consistent with the importance of exchange-correlation nonlocality in regions of core-valence overlap.
Subfields: Condensed Matter Physics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/021b45e9601045862c80bb8047d155b60e601632
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Condensed Matter Physics
In Materials Chemistry
Citations in the corpus
- Solute-vacancy clustering in aluminum (2020, methodology): “All the DFT total energy calculations were performed with Perdew-Burke-Ernzerhof revised for solids (PBEsol) for the exchange-correlation functional [37] as implemented in the Vienna Ab initio Simulation Package (VASP) [38,39].”
- Orbital magnetic moments of phonons (2018, methodology): “For the exchange-correlation functional, we chose the PerdewBurke-Ernzerhof revised for solids (PBEsol) form of the generalized gradient approximation (GGA) [35].”
- Dynamical Multiferroicity (2016, methodology): “For the exchange-correlation functional we chose the PBEsol [41] form of the generalized gradient approximation (GGA) and imposed a Hubbard correction of U = 3.”