Density functionals that recognize covalent, metallic, and weak bonds

Jianwei Sun, Bing Xiao, Yuan Fang, Robin Haunschild, Pan Hao, Adrienn Ruzsinszky, Gábor I. Csonka, Gustavo E. Scuseria, John P. Perdew

Research output: Contribution to journalArticle

105 Citations (Scopus)

Abstract

Computationally efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.

Original languageEnglish
Article number106401
JournalPhysical review letters
Volume111
Issue number10
DOIs
Publication statusPublished - Sep 4 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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  • Cite this

    Sun, J., Xiao, B., Fang, Y., Haunschild, R., Hao, P., Ruzsinszky, A., Csonka, G. I., Scuseria, G. E., & Perdew, J. P. (2013). Density functionals that recognize covalent, metallic, and weak bonds. Physical review letters, 111(10), [106401]. https://doi.org/10.1103/PhysRevLett.111.106401