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Updated: Jun 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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完整的波函数克隆,以提高多配置的埃伦费斯特方法的收性:在零温度自旋玻色子模型状态下进行测试

Ryan Brook1, Christopher Symonds2, Dmitrii V Shalashilin1

  • 1School of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom.

The Journal of chemical physics
|August 9, 2024
PubMed
概括

一个新的全克隆 (FC) 算法增强了多配置Ehrenfest (MCE) 方法中的量子动力学模拟. FC 提高了 MCE 版本 1 的融合,特别是在挑战零温度自旋玻色子模型时.

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