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Updated: Jan 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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波函数优化在完整的基础设定极限使用多波函数和DMRG

Martina Nibbi1, Luca Frediani2, Evgueni Dinvay2

  • 1School of CIT, Department of Computer Science, Technical University of Munich, Boltzmannstraße 3, 85748 Garching, Germany.

The journal of physical chemistry. A
|November 13, 2025
PubMed
概括

这项研究将密度矩阵重规范化组 (DMRG) 与量子系统的多波小组分析集成在一起. 新方法有效地实现了精确的能量和紧的轨道表示,优于传统方法.

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