ELSI: A unified software interface for Kohn–Sham electronic structure solvers
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on KohnSham 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 KohnSham 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 KohnSham 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. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.
 Authors:

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 Duke Univ., Durham, NC (United States)
 Imperial College London, London (United Kingdom)
 Institut de Ciencia de Materials de Barcelona (ICMABCSIC), Bellaterra (Spain)
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
 Argonne National Lab. (ANL), Argonne, IL (United States)
 Publication Date:
 Grant/Contract Number:
 AC0206CH11357
 Type:
 Accepted Manuscript
 Journal Name:
 Computer Physics Communications
 Additional Journal Information:
 Journal Volume: 222; Journal Issue: C; Journal ID: ISSN 00104655
 Publisher:
 Elsevier
 Research Org:
 Argonne National Lab. (ANL), Argonne, IL (United States)
 Sponsoring Org:
 Argonne National Laboratory, Argonne Leadership Computing Facility; National Science Foundation (NSF); USDOE Office of Science (SC), National Energy Research Scientific Computing Center (NERSC); Spanish Ministerio de Economia y Competitividad (MINECO)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING; DensityFunctional Theory; KohnSham eigenvalue problem; Parallel computing
 OSTI Identifier:
 1421968
Yu, Victor Wenzhe, Corsetti, Fabiano, Garcia, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Bjorn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, VazquezMayagoitia, Alvaro, Yang, Chao, Yang, Haizhao, and Blum, Volker. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. United States: N. p.,
Web. doi:10.1016/j.cpc.2017.09.007.
Yu, Victor Wenzhe, Corsetti, Fabiano, Garcia, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Bjorn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, VazquezMayagoitia, Alvaro, 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, Garcia, Alberto, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Lange, Bjorn, Lin, Lin, Lu, Jianfeng, Mi, Wenhui, Seifitokaldani, Ali, VazquezMayagoitia, Alvaro, Yang, Chao, Yang, Haizhao, and Blum, Volker. 2017.
"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/1421968.
@article{osti_1421968,
title = {ELSI: A unified software interface for Kohn–Sham electronic structure solvers},
author = {Yu, Victor Wenzhe and Corsetti, Fabiano and Garcia, Alberto and Huhn, William P. and Jacquelin, Mathias and Jia, Weile and Lange, Bjorn and Lin, Lin and Lu, Jianfeng and Mi, Wenhui and Seifitokaldani, Ali and VazquezMayagoitia, Alvaro 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 KohnSham 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 KohnSham 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 KohnSham 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. As a result, 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},
number = C,
volume = 222,
place = {United States},
year = {2017},
month = {9}
}