Accurate prediction of the properties of materials using the CAM-B3LYP density functional.

Li, Musen; Reimers, Jeffrey R; Ford, Michael J; Kobayashi, Rika; Amos, Roger D

Li, Musen; Reimers, Jeffrey R; Ford, Michael J; Kobayashi, Rika; Amos, Roger D.

Affiliation

Li M; International Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University, Shanghai, China.
Reimers JR; International Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University, Shanghai, China.
Ford MJ; School of Mathematical and Physical Sciences, University of Technology Sydney, Ultimo, Australia.
Kobayashi R; School of Mathematical and Physical Sciences, University of Technology Sydney, Ultimo, Australia.
Amos RD; ANU Supercomputer Facility, Leonard Huxley Building 56, Mills Rd, Acton, ACT, 2601, Australia.

J Comput Chem ; 42(21): 1486-1497, 2021 Aug 05.

Article in En | MEDLINE | ID: mdl-34013573

Key words

density-functional theory; exciton binding energy; long-range asymptotic potential error; materials science; optical transition energies in materials; plane-wave basis set; quasiparticle bandgap

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Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: J Comput Chem Journal subject: QUIMICA Year: 2021 Type: Article Affiliation country: China

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