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OpenFermion: the electronic structure package for quantum computers

McClean, Jarrod R. and Rubin, Nicholas C. and Sung, Kevin J. and Kivlichan, Ian D. and Bonet-Monroig, Xavier and Cao, Yudong and Dai, Chengyu and Fried, E. Schuyler and Gidney, Craig and Gimby, Brendan and Gokhale, Pranav and Häner, Thomas and Hardikar, Tarini and Havlíček, Vojtěch and Higgott, Oscar and Huang, Cupjin and Izaac, Josh and Jiang, Zhang and Liu, Xinle and McArdle, Sam and Neeley, Matthew and O’Brien, Thomas and O’Gorman, Bryan and Ozfidan, Isil and Radin, Maxwell D. and Romero, Jhonathan and Sawaya, Nicolas P. D. and Senjean, Bruno and Setia, Kanav and Sim, Sukin and Steiger, Damian S. and Steudtner, Mark and Sun, Qiming and Sun, Wei and Wang, Daochen and Zhang, Fang and Babbush, Ryan (2020) OpenFermion: the electronic structure package for quantum computers. Quantum Science and Technology, 5 (3). Art. No. 034014. ISSN 2058-9565.

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Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due to the prohibitive amount of domain knowledge required in both the area of chemistry and quantum algorithms. To help bridge this gap and open the field to more researchers, we have developed the OpenFermion software package ( OpenFermion is an open-source software library written largely in Python under an Apache 2.0 license, aimed at enabling the simulation of fermionic and bosonic models and quantum chemistry problems on quantum hardware. Beginning with an interface to common electronic structure packages, it simplifies the translation between a molecular specification and a quantum circuit for solving or studying the electronic structure problem on a quantum computer, minimizing the amount of domain expertise required to enter the field. The package is designed to be extensible and robust, maintaining high software standards in documentation and testing. This release paper outlines the key motivations behind design choices in OpenFermion and discusses some basic OpenFermion functionality which we believe will aid the community in the development of better quantum algorithms and tools for this exciting area of research.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Rubin, Nicholas C.0000-0003-3963-1830
Kivlichan, Ian D.0000-0003-2719-2500
Gokhale, Pranav0000-0003-1946-4537
Neeley, Matthew0000-0002-5548-0051
Sun, Qiming0000-0003-0528-6186
Zhang, Fang0000-0002-0000-7101
Additional Information:© 2020 IOP Publishing Ltd. Received 3 February 2020; Accepted 30 April 2020; Accepted Manuscript online 30 April 2020; Published 9 June 2020. The authors thank Hartmut Neven for encouraging the initiation of this project at Google as well as Alán Aspuru-Guzik, Carlo Beenakker, Yaoyun Shi, Matthias Troyer, Stephanie Wehner and James Whitfield for supporting graduate student and postdoc developers who contributed code to OpenFermion. I. D. K. acknowledges partial support from the National Sciences and Engineering Research Council of Canada. K. J. S. acknowledges support from NSF Grant No. 1717523. T. H. and D. S. S. have been supported by the Swiss National Science Foundation through the National Competence Center in Research QSIT. S. S. is supported by the DOE Computational Science Graduate Fellowship under grant number DE-FG02-97ER25308. MS is supported by the Netherlands Organization for Scientific Research (NWO/OCW) and an ERC Synergy Grant.
Funding AgencyGrant Number
Natural Sciences and Engineering Research Council of Canada (NSERC)UNSPECIFIED
Swiss National Science Foundation (SNSF)UNSPECIFIED
Department of Energy (DOE)DE-FG02-97ER25308
Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)UNSPECIFIED
European Research Council (ERC)UNSPECIFIED
Issue or Number:3
Record Number:CaltechAUTHORS:20200615-111802951
Persistent URL:
Official Citation:Jarrod R McClean et al 2020 Quantum Sci. Technol. 5; 034014
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:103918
Deposited By: Tony Diaz
Deposited On:15 Jun 2020 18:31
Last Modified:15 Jun 2020 18:31

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