Assessing the performance of recent density functionals for bulk solids

作     者：Gábor I. Csonka John P. Perdew Adrienn Ruzsinszky Pier H. T. Philipsen Sébastien Lebègue Joachim Paier Oleg A. Vydrov János G. Ángyán 

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

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：2009年第79卷第15期

页      面：155107-155107页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

基　　金：NSF [DMR-0501588] MTA-NSF ANR PNANO [ANR-06-NANO-053-02] ANR [ANR-BLAN07-1-186138] 

主　　题：binding energy density functional theory elastic moduli lattice constants phonons 

摘      要：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.