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Kohn-Sham density functional theory (DFT) is a widely-used electronicstructure theory for materials as well as molecules. DFT is needed especiallyfor large systems, ab initio molecular dynamics, and high-throughput searchesfor functional materials. DFT's accuracy and computational efficiency arelimited by the approximation to its exchange-correlation energy. Currently, thelocal density approximation (LDA) and generalized gradient approximations(GGAs) dominate materials computation mainly due to their efficiency. We showhere that the recently developed non-empirical strongly constrained andappropriately normed (SCAN) meta-GGA improves significantly over LDA and thestandard Perdew-Burke-Ernzerhof GGA for geometries and energies ofdiversely-bonded materials (including covalent, metallic, ionic, hydrogen, andvan der Waals bonds) at comparable efficiency. Thus SCAN may be useful even forsoft matter. Often SCAN matches or improves upon the accuracy of acomputationally expensive hybrid functional, at almost-GGA cost. SCAN istherefore expected to have a broad impact on materials science.

SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials