Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.

Akter, Sharmin; Yamamoto, Yoh; Diaz, Carlos M; Jackson, Koblar A; Zope, Rajendra R; Baruah, Tunna

Akter, Sharmin; Yamamoto, Yoh; Diaz, Carlos M; Jackson, Koblar A; Zope, Rajendra R; Baruah, Tunna.

Afiliação

Akter S; Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79968, USA.
Yamamoto Y; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA.
Diaz CM; Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79968, USA.
Jackson KA; Physics Department and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
Zope RR; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA.
Baruah T; Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA.

J Chem Phys ; 153(16): 164304, 2020 Oct 28.

Article em En | MEDLINE | ID: mdl-33138422

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article