Time-dependent density-functional theory simulation for electron–ion dynamics in molecules under intense laser pulses
Time-dependent density-functional theory simulation for electron–ion dynamics in molecules under intense laser pulses
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DOI：
10.1088/0953-8984/21/6/064222
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发表时间：
2009-01
期刊：
影响因子：
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通讯作者：
Y. Kawashita;T. Nakatsukasa;K. Yabana
中科院分区：
文献类型：
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作者：
Y. Kawashita;T. Nakatsukasa;K. Yabana
基于含时密度泛函理论，我们发展了一种模拟方法来描述分子中电子和离子的三维动力学。我们采用实空间和实时方法求解电子的含时Kohn-Sham方程，而离子动力学则采用经典力学中的Escherfest方法描述。为了在大规模并行计算机中进行有效计算，代码被并行化以划分空间网格点。我们将该方法应用于H_2S分子在超短强激光脉冲作用下的库仑爆炸，并研究了该过程的机理。
We have developed a simulation method to describe three-dimensional dynamics of electrons and ions in a molecule based on the time-dependent density-functional theory. We solve the time-dependent Kohn–Sham equation for electrons employing the real-space and real-time method, while the ion dynamics are described in classical mechanics by the Ehrenfest method. For an efficient calculation in massively parallel computers, the code is parallelized dividing the spatial grid points. We apply the method to the Coulomb explosion of the H2S molecule under an intense and ultrashort laser pulse and investigate the mechanism of the process.