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Ab initio分子动力学研究MH2 (M = Si,Ge,Sn,Pb) 在自旋纯和自旋混合的潜在能量表面上的系统间交叉动力学

Satoi Wada1, Takuro Tsutsumi2, Kenichiro Saita2

  • 1Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan.

Journal of computational chemistry
|November 27, 2023
PubMed
概括

表面跳跃的初始分子动力学 (SH-AIMD) 模拟对于激发状态反应至关重要. 旋转混合的潜在能量表面对于Sn和Pb等重元素的系统间交叉至关重要.

关键词:
塔利的最少的开关算法算法.朱-纳卡穆拉的全球切换算法一开始的分子动力学.化物 化物 化物跨系统交叉路口的交叉路口.潜在的表面能量 表面能量旋转轨道合器表面跳跃是跳跃的表现.

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