OpenFermion: the Electronic Structure Package for Quantum Computers

Quantum simulation of chemistry and materials is a key application of quantum computing. However, developing and studying algorithms for these problems can be difficult due to the prohibitive amount of domain knowledge required. 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 in Python under an Apache 2 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. The package is designed to be extensible and robust, maintaining high software standards in documentation and testing. This talk outlines the key motivations for design choices in OpenFermion and discusses basic 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.