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Updated: Jul 19, 2025

Spatial Separation of Molecular Conformers and Clusters
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通过密度矩阵的通用多体扩张来实现准确和高效的碎片化方法

Francisco Ballesteros1, Jake A Tan1, Ka Un Lao1

  • 1Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, USA.

The Journal of chemical physics
|August 18, 2023
PubMed
概括

用于构建密度矩阵 (GMBE-DM) 的通用多体扩展为计算大化学系统中的能量提供了一种计算效率高的方法. 这种方法可以准确地建模复杂的集群,比现有方法显著提高速度和准确性.

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