OpenFermion: the electronic structure package for quantum computers

By Jarrod R. McClean, N. Rubin, Kevin J Sung, I. Kivlichan, X. Bonet-Monroig, Yudong Cao, Chengyu Dai, E. Fried, Craig Gidney, Brendan Gimby and 27 more. Quantum Science and Technology, 2017

596 citations recorded by the source corpus.

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 (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 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.

Subfields: Artificial Intelligence, Hardware and Architecture

View Paper: https://www.semanticscholar.org/paper/7b80e78f77562f2e36664e0f26c63d07b07726e7

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Citations in the corpus

Variational Quantum Computation of Excited States (2018, methodology): “2 were simulated using ProjectQ and FermiLib [33, 34].”
Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity (2018, background): “org/) [71] for open source python code that performs this iterative matching process (and also handles discretizing the distribution) in O(L) time.”
Observation of separated dynamics of charge and spin in the Fermi-Hubbard model (2020, methodology): “[35] J.”
Strawberry Fields: A Software Platform for Photonic Quantum Computing (2018, methodology): “Existing examples include the Strawberry Fields Interactive website, the Quantum Machine Learning Toolbox (for streamlining the training of variational quantum circuits), and SFOpenBoson (an interface between the electronic structure library OpenFermion [45] and Strawberry Fields).”
Hartree-Fock on a superconducting qubit quantum computer (2020, methodology): “The code used for this experiment and a tutorial for running it can be found in the open source library OpenFermion-Cirq, located at https: //github.com/quantumlib/OpenFermion-Cirq/tree/ master/openfermioncirq/experiments/hfvqe [34].”
Potential of quantum computing for drug discovery (2018, methodology): “A ﬁrst example of such libraries is OpenFermion [188], which incorporates tools for manipulating quantum chemistry operators, such as expressions in second quantization, and translates them into circuits and operators that can be implemented on a gate-based quantum computer.”
Cloud Quantum Computing of an Atomic Nucleus. (2018, methodology): “Furthermore, the relevant software (e.g. PyQuil [16], XACC [17], OpenQASM [18], and OpenFermion [19]) to run on quantum computers and simulators is publicly available.”
Quantum phase estimation of multiple eigenvalues for small-scale (noisy) experiments (2018, methodology): “We calculate theHartree–Fock and full-CI solutions to the ground state using the psi4 package [38]with the openfermion interface [9].”
t|ket⟩: a retargetable compiler for NISQ devices (2020, methodology): “The IBMQBackend class is included in the pytket_qiskit extension package. as OpenFermion [48] or Rigetti Grove.”
Quantum computing with Qiskit (2024, unknown): “This step involves translating the classical problem to the quantum domain, for example Fermion to qubit mapping [34, 62].”
PennyLane: Automatic differentiation of hybrid quantum-classical computations (2018, methodology): “It employs the quantum chemistry packages PySCF [46], Psi4 [47, 48], and OpenFermion [49].”
Psi4 1.4: Open-source software for high-throughput quantum chemistry. (2020, methodology): “For example, Psi4 is interfaced to the open-source quantum computing electronic structure package Open-Fermion 223,224 via the OpenFermion-Psi4 plugin.”
Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator (2018, methodology): “[113] Jarrod R McClean, Ian D Kivlichan, Damian S Steiger, Yudong Cao, E Schuyler Fried, Craig Gidney, Thomas Häner, Zhang Jiang, Matthew Neeley, Jhonathan Romero, Nicholas Rubin, Nicolas P D Sawaya, Kanav Setia, Sukin Sim, Wei Sun, Kevin Sung, and Ryan Babbush, “OpenFermion: The Electronic Structu”