ELSI — An open infrastructure for electronic structure solvers

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

Computer Physics Communications 256, 107459 (2020)

Summary

ELSI provides a unified open interface connecting electronic-structure codes to a suite of Kohn–Sham eigensolvers and density-matrix solvers (ELPA, SLEPc-SIPs, libOMM, PEXSI, NTPoly, and others) with performance guidance.

Keywords

electronic structure eigensolvers ELSI Kohn-Sham SLEPc density matrix solvers HPC software infrastructure

Cite

@article{2020_yu_elsi,
  title = {ELSI — An open infrastructure for electronic structure solvers},
  author = {Victor Wen-zhe Yu and Carmen Campos and William Dawson and Alberto García and Ville Havu and Ben Hourahine and William P. Huhn and Mathias Jacquelin and Weile Jia and Murat Keçeli and Raul Laasner and Yingzhou Li and Lin Lin and Jianfeng Lu and Jonathan Moussa and Jose E. Roman and Álvaro Vázquez-Mayagoitia and Chao Yang and Volker Blum},
  journal = {Computer Physics Communications 256, 107459 (2020)},
  year = {2020}
}