ELSI: A unified software interface for Kohn–Sham electronic structure solvers
Abstract
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn–Sham densityfunctional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by highperformance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn–Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn–Sham densityfunctional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.
 Authors:

 Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering
 Imperial College, London (United Kingdom). Depts. of Materials and Physics
 Institut de Ciència de Materials de Barcelona, Bellaterra (Spain)
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Univ. of California, Berkeley, CA (United States). Dept. of Mathematics
 Duke Univ., Durham, NC (United States). Dept. of Mathematics
 Argonne National Lab. (ANL), Argonne, IL (United States). Leadership Computing Facility
 Publication Date:
 Research Org.:
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC)
 OSTI Identifier:
 1525279
 DOE Contract Number:
 AC0205CH11231
 Resource Type:
 Journal Article
 Journal Name:
 Computer Physics Communications
 Additional Journal Information:
 Journal Volume: 222; Journal Issue: C; Journal ID: ISSN 00104655
 Publisher:
 Elsevier
 Country of Publication:
 United States
 Language:
 English
 Subject:
 97 MATHEMATICS AND COMPUTING
Citation Formats
Yu, Victor Wenzhe, Corsetti, Fabiano, García, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Björn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, VázquezMayagoitia, Álvaro, Yang, Chao, Yang, Haizhao, and Blum, Volker. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. United States: N. p., 2018.
Web. doi:10.1016/j.cpc.2017.09.007.
Yu, Victor Wenzhe, Corsetti, Fabiano, García, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Björn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, VázquezMayagoitia, Álvaro, Yang, Chao, Yang, Haizhao, & Blum, Volker. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. United States. doi:10.1016/j.cpc.2017.09.007.
Yu, Victor Wenzhe, Corsetti, Fabiano, García, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Björn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, VázquezMayagoitia, Álvaro, Yang, Chao, Yang, Haizhao, and Blum, Volker. Mon .
"ELSI: A unified software interface for Kohn–Sham electronic structure solvers". United States. doi:10.1016/j.cpc.2017.09.007. https://www.osti.gov/servlets/purl/1525279.
@article{osti_1525279,
title = {ELSI: A unified software interface for Kohn–Sham electronic structure solvers},
author = {Yu, Victor Wenzhe and Corsetti, Fabiano and García, Alberto and Huhn, William P. and Jacquelin, Mathias and Jia, Weile and Lange, Björn and Lin, Lin and Lu, Jianfeng and Mi, Wenhui and Seifitokaldani, Ali and VázquezMayagoitia, Álvaro and Yang, Chao and Yang, Haizhao and Blum, Volker},
abstractNote = {Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn–Sham densityfunctional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by highperformance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn–Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn–Sham densityfunctional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.},
doi = {10.1016/j.cpc.2017.09.007},
journal = {Computer Physics Communications},
issn = {00104655},
number = C,
volume = 222,
place = {United States},
year = {2018},
month = {1}
}