Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.

Peng, Liang; Peng, Daoling; Gu, Feng Long; Yang, Weitao.

Afiliación

Peng L; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; School of Environment, South China Normal University, Guangzhou 510006, People's Republic of China.
Peng D; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; School of Environment, South China Normal University, Guangzhou 510006, People's Republic of China.
Gu FL; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; School of Environment, South China Normal University, Guangzhou 510006, People's Republic of China.
Yang W; Department of Chemistry, Duke University, Box 90346, Durham, North Carolina 27708-0346, United States.

J Chem Theory Comput ; 18(5): 2975-2982, 2022 May 10.

Article en En | MEDLINE | ID: mdl-35416665

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article

Texto completo: 1 Bases de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article