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Yorick Lassmann1, Basile F E Curchod1

  • 1Centre for Computational Chemistry, School of Chemistry, Cantock's Close, University of Bristol, Bristol, BS8 1TS UK.

Theoretical chemistry accounts
|July 31, 2023
PubMed
概括

在AIMS (Ab initio multiple spawning) 中,使用轨迹基础函数 (TBF) 模拟分子动力学. 本研究分析了AIMS参数,发现该方法稳定,但强调了准确的非adiabatic动态模拟的关键参数.

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