在NISQ时代的基础集生成和优化使用Quiqbox.jl
Weishi Wang1, James D Whitfield1,2
1Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 03755, United States.
Journal of chemical theory and computation
|November 4, 2023
概括
我们介绍了Quiqbox,一个开源的Julia包,用于可定制的电子结构基础集生成和优化. 这个工具可以实现先进的方法,比如混合收缩的高斯式轨道,用于量子计算应用.
科学领域:
- 计算化学计算化学
- 量子计算是一种量子计算.
背景情况:
- 最初的电子结构计算对于量子计算机的基准测试至关重要.
- 基础集是电子结构方法中的基本组件,用于古典和量子设备.
研究的目的:
- 开发一个灵活的框架来生成和优化单粒子基础集.
- 为了使复合材料基础的创建能够超越传统的原子框架.
- 为了促进基本设置参数的变化优化.
主要方法:
- 引入了可定制基础集的混合合约高斯型轨道.
- 在朱莉亚开发了开源软件包"Quiqbox".
- 实现了基础集优化和生成能力.
主要成果:
- 在Hartree-Fock级别优化原子基数集的演示Quiqbox.
- 展示了用于变量量子自溶解器计算的初始状态的准备.
- 成功构建了具有非定位轨道的基础集.
结论:
- Quiqbox提供了一个灵活而强大的工具,用于先进的基础集工程.
- 该框架支持量子计算化学中的多种应用.
- 基准测试证实了Quiqbox在基础集优化和电子结构计算方面的有效性.
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