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Astrophysics Source Code Library

QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Paolo Giannozzi, Oliviero Andreussi, Stefano Baroni A, Nicola Bonini, Thomas Brumme, O. Bunău, Marco Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L. Chiarotti, Matteo Cococcioni, Nicola Colonna, Ivan Carnimeo, Ismaïla Dabo, Alberto Corso, Stefano de Gironcoli, Pietro Delugas, Robert A. DiStasio, Stefano Fabris, Andrea Ferretti, Andrea Floris, Guido Fratesi, Giorgia Fugallo, Ralph Gebauer, U. Gerstmann, Feliciano Giustino, Tommaso Gorni, Christos Gougoussis, Jikui Jia, Mitsuaki Kawamura, Hsin-Yu Ko, Anton Kokalj, Emine Küçükbenli, Michele Lazzeri, Margherita Marsili, Layla Martin‐Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Ngoc Linh Nguyen, Hung V. Nguyen, Alberto Otero‐de‐la‐Roza, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Samuel Poncé, Daria La Rocca, Riccardo Sabatini, Biswajit Santra, Scandolo Sbraccia, Carlo, Martin Schlipf, Gabriele Sclauzero, Ari Paavo Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Renata M. M. Wentzcovitch, Xiu Wu

Published Jun 1, 2018• 0 citations
OpenAlex

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Abstract 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.