Nonempirical range-separated hybrid functionals for solids and molecules

Physical Review B

Volumn 93, Issue 23, 2016, Pages

  Skone, Jonathan H ^a,b   Govoni, Marco ^a,b   Galli, Giulia ^a,b  

^a UNIVERSITY OF CHICAGO   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84974846281     PISSN: 24699950     EISSN: 24699969     Source Type: Journal    
DOI: 10.1103/PhysRevB.93.235106     Document Type: Article

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106. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.93.235106 for additional information on the k-point convergence for the polarizabilities, a comparison of plane-wave and Gaussian basis set results, electronic dielectric constants evaluated at each level of theory for all molecular crystals, band structure for Si at each level of theory, statistical analysis of the data, computed electron affinities of the gas phase molecules, the localized Gaussian basis sets used for the molecular crystals, and the experimental crystal structures used for the molecular crystals.