捕捉对应效应在与原子和分子的正电子结合中
Shiv Upadhyay1,2, Anouar Benali3, Kenneth D Jordan2
1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
Journal of chemical theory and computation
|September 17, 2024
概括
为多组件系统开发精确的计算方法至关重要. 这项研究为电子结构计算提供了一个灵活的代码,为各种分子产生可靠的正电子亲和度.
科学领域:
- 计算物理和化学 计算物理和化学
- 量子力学就是量子力学.
- 电子结构理论 电子结构理论
背景情况:
- 在电子结构理论中准确计算相关性效应具有挑战性,特别是在多组件系统中.
- 开发平衡的方法来描述对能源差异的相关贡献是一个重大障碍.
研究的目的:
- 为多组件系统提供灵活的计算代码.
- 为了生成扩散蒙特卡洛 (DMC) 计算的试验波函数.
- 为了确定各种原子和分子系统的正子亲和力 (PA).
主要方法:
- 使用灵活的代码进行自一致场 (SCF) 和配置交互 (CI) 计算.
- 使用的传播蒙特卡罗 (DMC) 方法.
- 对Be,Be2,Be4,Mg,CS2和的计算正子亲和力.
主要成果:
- 为DMC计算生成了准确的试验波函数.
- 对于研究的系统,获得了正子亲和度 (PA).
- 计算的PA显示了与现有文献价值的良好一致.
结论:
- 开发的代码为研究多组件系统提供了可靠的工具.
- 该方法是有效的计算正子亲和力.
- 结果有助于复杂系统的电子结构理论的进步.
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