OpenFermion is a new library for simulating quantum chemistry with quantum computers

“Nature isn’t classical, dammit, and if you want to make a simulation of nature, you’d better make it quantum mechanical, and by golly it’s a wonderful problem, because it doesn’t look so easy.” — Richard Feynman

Simulating other physical systems will be one of the first practical applications of quantum computers. The development and benchmarking of these applications is now a growing field, especially for simulating chemistry to help build better materials, catalysts, and drugs. Further, these simulations use the kind of hybrid classical/quantum programming that we believe is fundamental to programming near-term quantum devices.

To help advance this field, we have joined a growing collaboration of academic and industry groups building OpenFermion, an open source Python package for running electronic structure calculations on quantum computers [ https://arxiv.org/abs/1710.07629].

The package is now available on github at https://github.com/quantumlib/OpenFermion. OpenFermion helps users transform quantum chemistry simulations into quantum computations with simple methods and familiar data structures. It integrates with common quantum chemistry simulation packages, such as Psi4 and PySCF, along with quantum computation environments, such as Rigetti’s Forest. This combination means OpenFerimion makes it easier for scientists in either field to develop methods for simulating Fermionic systems using quantum devices. Example jupyter notebooks for getting started with OpenFermion are hosted here.

We are also excited about OpenFermion because of the industry and academic collaboration that has developed it, with participation from Rigetti Computing, Google, Harvard, ETH-Zurich, Oxford, NASA QuAIL, Dartmouth, and the University of Michigan. In our recent Nature Comment we called for open software developed for near-term hybrid systems around which a community can be built. OpenFermion is a great example of how this model can work across groups, companies, and borders.