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OpenFermon: The Electronic Structure Package for Quantum Computers

Ian D. Kivlichan
Kevin Sung
Damian Steiger
Yudong Cao
Chengyu Dai
E. Schuyler Fried
Brendan Gimby
Thomas Häner
Tarini Hardikar
Vojtĕch Havlíček
Cupjin Huang
Zhang Jiang
Thomas O'Brien
Isil Ozfidan
Jhonathan Romero
Nicolas Sawaya
Kanav Setia
Sukin Sim
Mark Steudtner
Wei Sun
Fang Zhang
Quantum Science and Technology, vol. 5 (2017), pp. 034014


Quantum simulation of chemistry and materials is predicted to be a key 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 (www.openfermion.org). OpenFermion is an open-source software library written largely in Python under an Apache 2.0 license, aimed at enabling the simulation of fermionic 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. Moreover, the package is designed to be extensible and robust, maintaining high software standards in documentation and testing. This release paper outlines the key motivations for design choices in OpenFermion and discusses some of the basic OpenFermion functionality available for the initial release of the package, which we believe will aid the community in the development of better quantum algorithms and tools for this exciting area.