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arXiv 2108.04413quant-phphysics.chem-ph
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QForte:一个高效的分子电子结构状态模拟器和量子算法库

QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure

Nicholas H. Stair, Francesco A. Evangelista

摘要:

我们介绍了一种新的开源软件包QForte,新的量子模拟算法的综合开发工具。QForte集成了处理分子哈密顿量,费米子编码,时间演化和状态矢量模拟的功能,只需要一个经典的电子结构包作为依赖。QForte还包含各种量子算法的黑盒实现,包括(但不限于):变分和投影量子本征解算器,自适应本征解算器,量子虚时间演化,量子Krylov方法和量子相位估计。我们强调了QForte的两个特性:i)QForte的Python类结构如何使新算法的实现变得容易,ii)如何在几行代码中执行现有算法。

英文摘要:

We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz construction, time evolution, and state-vector simulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms including (but not limited to): variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, quantum Krylov methods, and quantum phase estimation. We highlight two features of QForte: i) how the Python class structure of QForte enables the facile implementation of new algorithms, and ii) how existing algorithms can be executed in just a few lines of code.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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