Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.

Lee, Joonho; Feng, Xintian; Cunha, Leonardo A; Gonthier, Jérôme F; Epifanovsky, Evgeny; Head-Gordon, Martin

Lee, Joonho; Feng, Xintian; Cunha, Leonardo A; Gonthier, Jérôme F; Epifanovsky, Evgeny; Head-Gordon, Martin.

Afiliación

Lee J; Department of Chemistry, Columbia University, New York, New York 10027,, USA.
Feng X; Q-Chem, Inc., Pleasanton, California 94588, USA.
Cunha LA; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, USA.
Gonthier JF; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, USA.
Epifanovsky E; Q-Chem, Inc., Pleasanton, California 94588, USA.
Head-Gordon M; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, USA.

J Chem Phys ; 155(16): 164102, 2021 Oct 28.

Article en En | MEDLINE | ID: mdl-34717349

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos

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