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Updated: Feb 20, 2026

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结合密度功能嵌入理论和DMRG-NEVPT2来处理大型活性空间:解决单原子合金中的电子结构复杂性

Phillips Hutchison1, Ziyang Wei1, Emily A Carter1,2

  • 1Department of Mechanical and Aerospace Engineering, Princeton University, 41 Olden Street, Princeton, New Jersey 08544, United States.

Journal of chemical theory and computation
|February 19, 2026
PubMed
概括

单原子合金 (SAA) 在催化中表现有前途,但准确地建模它们需要先进的计算方法. 本研究引入了嵌入式密度矩阵重规范化组 (DMRG) 方法,以准确计算SAA的吸附能量,克服传统方法的局限性.

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