论文标题
使用quiqbox.jl在NISQ时代的基础设置生成和优化
Basis set generation and optimization in the NISQ era with Quiqbox.jl
论文作者
论文摘要
在嘈杂的中间量子时代，电子结构问题的初始计算已成为确定经典计算能力和量子计算能力之间边界的主要基准之一。基集在经典和量子设备上实现的电子结构方法中起关键作用。为了研究单粒子基集的后果，我们为更自定义的基础设置生成和优化提供了一个框架。该框架允许通过引入混合合同高斯型轨道的概念来超越典型基集框架（例如原子基集）。这些基础设定世代为基础集参数的更灵活的变分优化设定了阶段。为了实现此框架，我们在Julia编程语言中开发了一个名为``Quiqbox''的开源软件包。我们演示了使用Quiqbox进行基础设置优化和生成的各种示例，范围从在Hartree-fock级别的优化原子基集，为VQE计算准备初始状态，并使用完全取下的Orbitals构建基础集。我们还包括Quiqbox的各种基准测试，以进行基础优化和AB初始电子结构计算。
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.
