title: Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.
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.
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Jianwei
authors.initials: J
authors.lastname: Sun
authors.affiliation: Department of Chemistry, Temple University, 1901 N 13th Street, Philadelphia, Pennsylvania 19122, USA.|Institute for Computational Molecular Science, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Richard C
authors.initials: RC
authors.lastname: Remsing
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Yubo
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Zhaoru
authors.initials: Z
authors.lastname: Sun
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Adrienn
authors.initials: A
authors.lastname: Ruzsinszky
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Haowei
authors.initials: H
authors.lastname: Peng
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Zenghui
authors.initials: Z
authors.lastname: Yang
authors.affiliation: Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India.
authors.forename: Arpita
authors.initials: A
authors.lastname: Paul
authors.affiliation: Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India.
authors.forename: Umesh
authors.initials: U
authors.lastname: Waghmare
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Xifan
authors.initials: X
authors.lastname: Wu
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.|Department of Chemistry, Temple University, 1901 N 13th Street, Philadelphia, Pennsylvania 19122, USA.|Institute for Computational Molecular Science, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
authors.affiliation: Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.|Department of Chemistry, Temple University, 1901 N 13th Street, Philadelphia, Pennsylvania 19122, USA.
authors.forename: John P
authors.initials: JP
authors.lastname: Perdew