Assessing the performance of recent density functionals for bulk solids

Gábor I. Csonka, John P. Perdew, Adrienn Ruzsinszky, Pier H. T. Philipsen, Sébastien Lebègue, Joachim Paier, Oleg A. Vydrov, and János G. Ángyán
Phys. Rev. B 79, 155107 – Published 10 April 2009

Abstract

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 zero-point 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.

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  • Received 28 November 2008

DOI:https://doi.org/10.1103/PhysRevB.79.155107

©2009 American Physical Society

Authors & Affiliations

Gábor I. Csonka1, John P. Perdew2, Adrienn Ruzsinszky2, Pier H. T. Philipsen3, Sébastien Lebègue4, Joachim Paier5, Oleg A. Vydrov6, and János G. Ángyán4

  • 1Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary
  • 2Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA
  • 3Scientific Computing and Modelling NV, Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
  • 4CRM2, UMR 7036, Institut Jean Barriol, Nancy-University and CNRS, Boîte Postale 239, F-54506 Vandoeuvre-lès-Nancy, France
  • 5Faculty of Physics, Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria
  • 6Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

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Issue

Vol. 79, Iss. 15 — 15 April 2009

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