Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein, John P. Perdew

Research output: Contribution to journalArticle

287 Scopus citations

Abstract

One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

Original languageEnglish (US)
Pages (from-to)831-836
Number of pages6
JournalNature Chemistry
Volume8
Issue number9
DOIs
StatePublished - Sep 1 2016

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    Sun, J., Remsing, R. C., Zhang, Y., Sun, Z., Ruzsinszky, A., Peng, H., Yang, Z., Paul, A., Waghmare, U., Wu, X., Klein, M. L., & Perdew, J. P. (2016). Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. Nature Chemistry, 8(9), 831-836. https://doi.org/10.1038/nchem.2535