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ELSI — an Open Infrastructure for Electronic Structure Solvers

Victor Wen-zhe Yu,Carmen Campos,William Dawson,Alberto Garcia,Ville Havu,Ben Hourahine,William P. Huhn,Mathias Jacquelin,Weile Jia,Murat Keceli,Raul Laasner,Yingzhou Li, Lin,Jianfeng Lu,Jonathan Moussa,Jose E. Roman,Alvaro Vazquez-Mayagoitia,Chao Yang,Volker Blum

Computer Physics Communications（2020）

Cited 39|Views143
Key words
Electronic structure theory,Density-functional theory,Density-functional tight-binding,Parallel computing,Eigensolver,Density matrix
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