OpenFermion: the electronic structure package for quantum computers
OpenFermion: the electronic structure package for quantum computers
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DOI：
10.1088/2058-9565/ab8ebc
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发表时间：
2020-07-01
影响因子：
6.7
通讯作者：
Babbush, Ryan
中科院分区：
文献类型：
--
作者：
McClean, Jarrod R.;Rubin, Nicholas C.;Babbush, Ryan
化学和材料的量子模拟被预测为近期和容错量子器件的重要应用。然而，目前，开发和研究这些问题的算法可能是困难的，因为在化学和量子算法领域都需要大量的领域知识。为了帮助弥合这一差距，并向更多的研究人员开放该领域，我们开发了OpenFermion软件包（）。OpenFermion是一个开源软件库，主要是在Apache 2.0许可下用Python编写的，旨在实现量子硬件上的费米和玻色子模型和量子化学问题的模拟。从通用电子结构包的接口开始，它简化了分子规范和量子电路之间的转换，以解决或研究量子计算机上的电子结构问题，最大限度地减少进入该领域所需的领域专业知识。该软件包被设计为可扩展和健壮，在文档和测试中保持高软件标准。本文概述了OpenFermion设计选择背后的主要动机，并讨论了一些基本的OpenFermion功能，我们相信这些功能将有助于社区为这一令人兴奋的研究领域开发更好的量子算法和工具。
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 (). 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.