关于强相关系统激发电子状态的运动方程块相关联合集群方法
Haodong Zhang1, Jingxiang Zou1, Xiaochuan Ren1
1Key Laboratory of Mesoscopic Chemistry of Ministry of Education, New Cornerstone Science Laboratory, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, People's Republic of China.
The journal of physical chemistry letters
|July 21, 2023
概括
一种新的运动方程通用价值键块相关联合集群 (EOM-GVB-BCCC2b) 方法准确地描述了强相关系的激发状态,与先进的计算结果相匹配.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 理论化学 理论化学
背景情况:
- 强烈相关的系统对传统的量子化学方法构成重大挑战.
- 准确地描述低层激发状态对于理解化学反应和光物理学至关重要.
研究的目的:
- 引入和验证一种新的计算方法,EOM-GVB-BCCC2b,用于强相关的系统.
- 评估EOM-GVB-BCCC2b与DMRG等既有高级方法的性能.
主要方法:
- 发展运动方程区块相关联合集群 (EOM-GVB-BCCC) 方法.
- 实施EOM-GVB-BCCC2b变体,包括多达两对相关性.
- 适用于模型系统:具有拉伸键和结合二根物种的水六合体.
主要成果:
- EOM-GVB-BCCC2b准确地复制了密度矩阵重规范化组 (DMRG) 的结果,用于具有挑战性的水六合体模型.
- 使用EOM-GVB-BCCC2b计算的二极性物种的单位-三位差距与DMRG数据有很强的一致性.
- 该方法表明,对于某些高度相关的电子结构,其能力超出了标准CASSCF.
结论:
- EOM-GVB-BCCC2b方法是研究复杂,高度相关的分子中激发状态的强大而有前途的工具.
- 这种方法将合集群理论的适用性扩展到具有大活跃空间的系统.
- 它为计算调查提供了一个可行的替代方案,而其他方法不足.
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