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Updated: Jan 15, 2026

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一个非常高效的算法 (2,2) 动态加权受约束的完整活动空间计算

Junhan Chen1, Xinchun Wu1, Yihan Shao2

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of chemical physics
|October 14, 2025
PubMed
概括

研究人员开发了一种高效的算法,用于模拟金属表面的电子转移. 这种新方法,动态加权,状态平均,受约束的完全活动空间自相一致的场 [DW-SA-cCASSCF(2,2) ],显著降低了精确模拟的计算成本.

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