Time-dependent density functional theory based Ehrenfest dynamics
Time-dependent density functional theory based Ehrenfest dynamics
复制标题
基于 Ehrenfest 动力学的时变密度泛函理论
DOI：
10.1063/1.3615958
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发表时间：
2011-07-28
影响因子：
4.4
通讯作者：
Chen, GuanHua
中科院分区：
文献类型：
--
作者：
Wang, Fan;Yam, Chi Yung;Chen, GuanHua
本文发展了基于含时密度泛函理论的具有原子中心基函数的Ehrenfest动力学。电子的运动方程是用一阶约化密度矩阵表示的，并且由于基函数依赖于核坐标而产生一个附加项。基函数与密度矩阵虚部的这种时间依赖关系导致了核力的一个附加项。通过对H-2和C_2H_4动力学的研究，考察了这两个附加项的影响，得出的结论是，这两个附加项的加入对于正确的电子和核动力学是必不可少的。(C)2011年美国物理研究所。[DOI：10.1063/1.3615958]
Time-dependent density functional theory based Ehrenfest dynamics with atom-centered basis functions is developed in present work. The equation of motion for electrons is formulated in terms of first-order reduced density matrix and an additional term arises due to the time-dependence of basis functions through their dependence on nuclear coordinates. This time-dependence of basis functions together with the imaginary part of density matrix leads to an additional term for nuclear force. The effects of the two additional terms are examined by studying the dynamics of H-2 and C2H4, and it is concluded that the inclusion of these two terms is essential for correct electronic and nuclear dynamics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3615958]