DFT+U within the framework of linear combination of numerical atomic orbitals.

Qu, Xin; Xu, Peng; Jiang, Hong; He, Lixin; Ren, Xinguo.

Afiliação

Qu X; Rocket Force University of Engineering, Xi'an, 710025, Shaanxi, China.
Xu P; Rocket Force University of Engineering, Xi'an, 710025, Shaanxi, China.
Jiang H; Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
He L; CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, Anhui, China.
Ren X; Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

J Chem Phys ; 156(23): 234104, 2022 Jun 21.

Article em En | MEDLINE | ID: mdl-35732533

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article