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Updated: Jul 5, 2025

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在密度矩阵构造中对两个重叠的碎片化方法的分析:GMBE-DMvs ADMA

Francisco Ballesteros1, Ka Un Lao1

  • 1Department of Chemistry, Virginia Commonwealth University, Richmond, VA, USA. laoku@vcu.edu.

Physical chemistry chemical physics : PCCP
|January 18, 2024
PubMed
概括

构建密度矩阵 (GMBE-DM) 的通用多体扩展方法,特别是GMBE(1)-DM-P,准确计算非共价星团的能量. 这种方法在各种基础集中优于可调密度矩阵组装器 (ADMA).

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