ELSI — An open infrastructure for electronic structure solvers

• Published in: Computer physics communications Vol. 256; no. C; p. 107459
• Main Authors: Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.11.2020; Elsevier
• Subjects: Density matrix; Density-functional theory; Density-functional tight-binding; Eigensolver; Electronic structure theory; Parallel computing; Density matrix; Density-functional theory; Parallel computing; Electronic structure theory; Eigensolver; Density-functional tight-binding

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Differe...