Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
arXiv:1807.00350 · doi:10.1063/1.5047863
Abstract
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation) semilocal exchange-correlation functionals. To establish the applicability, broadness and accuracy of meta-GGA functionals we also put the results of PBE (Perdew-Burke-Ernzerhof) and PBEsol (PBE reparametrized for solids) functionals. The interesting feature of the present paper is that it measures the accuracy of the recently developed TM (Tao-Mo) and TMTPSS (TM exchange with Tao-Perdew-Staroverov-Scuseria (TPSS) correlation) and SCAN (Strongly Constrained and Appropriately Normed) functionals on describing aforementioned properties. The present systematic investigation shows that the TM is accurate in describing the lattice constants while for cohesive energies and bulk moduli the accuracy is biased towards the PBE and TPSS functionals.
arXiv comment12 pages, 3 figures
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