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

• Published in: Nature chemistry 2016-09, Vol.8 (9), p.831-836
• Main Authors: Sun, Jianwei, Remsing, Richard C., Zhang, Yubo, Sun, Zhaoru, Ruzsinszky, Adrienn, Peng, Haowei, Yang, Zenghui, Paul, Arpita, Waghmare, Umesh, Wu, Xifan, Klein, Michael L., Perdew, John P.
• Format: Article
• Language: English
• Subjects: 639/638/298/917; 639/638/563/606; 639/638/563/979; 639/638/563/983; Analytical Chemistry; Approximation; Biochemistry; catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials); Chemical bonds; Chemistry; Chemistry/Food Science; Electrons; Energy; Inorganic Chemistry; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Organic Chemistry; Physical Chemistry
• ISSN: 1755-4330; 1755-4349
• DOI: 10.1038/nchem.2535

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. Whether a molecule or material can exist, and with what structures and energies, is of critical importance. For demanding calculations the efficiency of density functional theory makes it the only practical electronic structure theory available to help answer these questions. Now, an efficient density functional is shown to have unprecedented accuracy for a diverse set of bonded systems.