论文标题
用于量子化学的量子学习机（QLM）的开源量子量子本质量扩展
Open Source Variational Quantum Eigensolver Extension of the Quantum Learning Machine (QLM) for Quantum Chemistry
论文作者
论文摘要
量子化学（QC）是量子计算的最有希望的应用之一。但是，当前的量子处理单元（QPU）仍遭受大错误。因此，嘈杂的中间尺度量子（NISQ）硬件在Qubits计数和电路深度方面受到限制。特定的算法，例如变分量子本素（VQE）可以潜在地克服此类问题。我们在这里介绍了一个新颖的开源QC软件包，该软件包表示开放式VQE，提供了使用和开发源自单一耦合群集（UCC）的化学启发的自适应方法的工具。它促进了VQE算法的开发和测试。它能够使用ATOS量子学习机（QLM），这是一个通用量子编程框架，可编写，优化和模拟量子计算程序。 Along with Open-VQE, we introduce myQLM-Fermion, a new open-source module (that includes the key QLM ressources that are important for QC developments (fermionic second quantization tools etc...). The Open-VQE package extends therefore QLM to QC providing: (i) the functions to generate the different types of excitations beyond the commonly used UCCSD Ans {ä} tz;（ii）“自适应导数组装的伪散装方法”（Autapt-vQe），用简单的类结构python编写，与其他主要的量子框架相互操作开放式VQE/MyQLM-Fermion量子模拟器促进了各种量子算法的实现，测试和发展，以选择最佳的折衷方案，以在当前的量子计算机上运行QC计算，同时为大分子提供大量分子的可能性。
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is limited in terms of qubits counts and circuit depths. Specific algorithms such as Variational Quantum Eigensolvers (VQEs) can potentially overcome such issues. We introduce here a novel open-source QC package, denoted Open-VQE, providing tools for using and developing chemically-inspired adaptive methods derived from Unitary Coupled Cluster (UCC). It facilitates the development and testing of VQE algorithms. It is able to use the Atos Quantum Learning Machine (QLM), a general quantum programming framework enabling to write, optimize and simulate quantum computing programs. Along with Open-VQE, we introduce myQLM-Fermion, a new open-source module (that includes the key QLM ressources that are important for QC developments (fermionic second quantization tools etc...). The Open-VQE package extends therefore QLM to QC providing: (i) the functions to generate the different types of excitations beyond the commonly used UCCSD ans{ä}tz;(ii) a new implementation of the "adaptive derivative assembled pseudo-Trotter method" (ADAPT-VQE), written in simple class structure python codes. Interoperability with other major quantum programming frameworks is ensured thanks to myQLM, which allows users to easily build their own code and execute it on existing QPUs. The combined Open-VQE/myQLM-Fermion quantum simulator facilitates the implementation, tests and developments of variational quantum algorithms towards choosing the best compromise to run QC computations on present quantum computers while offering the possibility to test large molecules. We provide extensive benchmarks for several molecules associated to qubit counts ranging from 4 up to 24.
