标题： NISQ时代基于Quiqbox.jl的基组生成与优化 显示英文标题

标题： Basis set generation and optimization in the NISQ era with Quiqbox.jl

摘要： 在含噪声的中等规模量子时代，从头计算电子结构问题已成为识别经典和量子计算能力边界的主要基准之一。 基组在经典和量子设备上实现的电子结构方法中起着关键作用。 为了研究单粒子基组的影响，我们提出了一种更可定制的基组生成和优化框架。 该框架通过引入混合收缩的高斯型轨道概念，使复合基组能够超越典型的基组框架（如原子基组）。 这些基组生成为基组参数的更灵活变分优化奠定了基础。 为了实现这一框架，我们在Julia编程语言中开发了一个名为“Quiqbox”的开源软件包。 我们展示了使用Quiqbox进行基组优化和生成的各种示例，包括在Hartree-Fock水平上优化原子基组、为VQE计算准备初始状态以及构建完全离域轨道的基组。 我们还包含了Quiqbox在基组优化和从头电子结构计算方面的各种基准测试。 显示英文摘要

摘要： In the noisy intermediate-scale quantum era, ab initio computation of the electronic structure problems has become one of the major benchmarks for identifying the boundary between classical and quantum computational power. Basis sets play a key role in the electronic structure methods implemented on both classical and quantum devices. To investigate the consequences of the single-particle basis sets, we propose a framework for more customizable basis set generation and optimization. This framework allows composite basis sets to go beyond typical basis set frameworks, such as atomic basis sets, by introducing the concept of mixed-contracted Gaussian-type orbitals. These basis set generations set the stage for more flexible variational optimization of basis set parameters. To realize this framework, we have developed an open-source software package named ``Quiqbox'' in the Julia programming language. We demonstrate various examples of using Quiqbox for basis set optimization and generation, ranging from optimizing atomic basis sets on the Hartree--Fock level, preparing the initial state for VQE computation, and constructing basis sets with completely delocalized orbitals. We also include various benchmarks of Quiqbox for basis set optimization and ab initial electronic structure computation.