Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms.

Chen, Mohan; Jiang, Xiang-Wei; Zhuang, Houlong; Wang, Lin-Wang; Carter, Emily A.

Afiliación

Chen M; Department of Mechanical and Aerospace Engineering, Princeton University , Princeton, New Jersey 08544, United States.
Jiang XW; State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences , P.O. Box 912, Beijing 100083, China.
Zhuang H; Department of Mechanical and Aerospace Engineering, Princeton University , Princeton, New Jersey 08544, United States.
Wang LW; Material Science Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
Carter EA; Department of Mechanical and Aerospace Engineering, Princeton University , Princeton, New Jersey 08544, United States.

J Chem Theory Comput ; 12(6): 2950-63, 2016 Jun 14.

Article en En | MEDLINE | ID: mdl-27145175

Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2016 Tipo del documento: Article

Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2016 Tipo del documento: Article