原子和分子的多通道量子散射的混合量子-经典算法
Xiaodong Xing1, Alejandro Gomez Cadavid2,3,4, Artur F Izmaylov2,3
1Department of Physics, University of Nevada, Reno, Nevada 89557, United States.
The journal of physical chemistry letters
|June 30, 2023
概括
这项研究引入了一种混合量子-经典算法来解决分子碰撞问题. 它利用量子计算加速计算,使复杂化学反应的准确预测成为可能.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 化学物理 化学物理
背景情况:
- 解决时间独立的施罗丁格方程对于理解原子和分子碰撞至关重要.
- 经典的计算方法面临瓶,特别是在分散计算的对称矩阵反转中.
研究的目的:
- 开发一种混合量子-经典算法,用于准确解决原子和分子碰撞中的施罗丁格方程.
- 用量子计算解决对称矩阵反转在散射计算中的计算瓶.
主要方法:
- 该算法使用Kohn变量原理的S矩阵版本.
- 它使用变量量子线性解析器 (VQLS),一个杂的中间尺度量子 (NISQ) 算法,来解决线性方程.
- 该方法涉及在平方整合函数的基础内逆转哈密尔顿矩阵.
主要成果:
- 准确的振动放松概率得到了对线性原子-分子碰撞.
- 该算法成功应用于单通道和多通道量子散射问题.
- 证明了模拟大型多原子分子碰撞的可扩展性.
结论:
- 混合量子-经典方法可以准确计算复杂分子碰撞的散射截面和速率.
- 杂的中级量子处理器 (NISQ) 显示了对双分子碰撞的数字量子计算的潜力.
- 这为模拟与天体化学和超冷化学相关的反应提供了可能性.
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