对于绝缘体和金属的周期局部合集群理论
Hong-Zhou Ye1, Timothy C Berkelbach1,2
1Department of Chemistry, Columbia University, New York, New York 10027, United States.
Journal of chemical theory and computation
|October 8, 2024
概括
定期局部合集群理论 (CC) 具有单次和双次激发 (CCSD) 和扰动三次激发 (CCSD) 提供了材料科学计算的显著加快. 这种先进的计算方法准确地预测了绝缘体和金属的性能.
科学领域:
- 计算化学计算化学
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
背景情况:
- 合集群理论是一种高精度的量子化学方法.
- 对于固态材料来说,周期性边界条件是必不可少的.
- 局部近似和自然轨道可以降低计算成本.
研究的目的:
- 详细说明周期局部合集群理论的实施.
- 探索轨道局部化,碎片化和局部自然轨道结构的选择.
- 为了评估晶体固体的效率和精度.
主要方法:
- 定期局部合集群理论,具有单一和双重激发 (CCSD) 和扰动性三重激发 [CCSD(T) ].
- 利用局部自然轨道 (LNO) 和k点对称.
- 不同轨道局部化和碎片化策略的比较.
主要成果:
- 证明适用于绝缘体 (钻石) 和金属 ().
- 实现了2-3个数量级的计算速度提升.
- 获得了凝聚力能量,格子常数和散装模块的准确预测.
结论:
- 周期性LNO-CC理论是固态计算的一种强大而有效的方法.
- 该方法与实验数据和以前的理论数据有很好的一致性.
- 即使在中等k点网格中,也可以实现显著的计算收益.
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