在全电子封装中实现的激动人心的艾菲斯特动力学
Ehrenfest dynamics implemented in the all-electron package exciting
摘要：
结合实时含时密度泛函理论的Escherichfest动力学已被证明是一个可靠的工具，以研究非绝热分子动力学与合理的计算成本。在其他可能性中，它允许实时评估由超快激光脉冲产生的电子激发，例如，在泵浦-探测光谱学中，它们与核振动的耦合甚至超过了线性范围。在这项工作中，我们提出了它的实现在全电子全电位包激发。三种情况下，作为例子：金刚石和立方氮化硼放松后，初始晶格畸变，立方氮化硼暴露于激光脉冲。与八达通码的比较显示出良好的一致性。
英文摘要：
Ehrenfest Dynamics combined with real-time time-dependent density functional theory has proven to be a reliable tool to study non-adiabatic molecular dynamics with a reasonable computational cost. Among other possibilities, it allows for assessing in real time electronic excitations generated by ultra-fast laser pulses, as e.g., in pump-probe spectroscopy, and their coupling to the nuclear vibrations even beyond the linear regime. In this work, we present its implementation in the all-electron full-potential package exciting. Three cases are presented as examples: diamond and cubic BN relaxed after an initial lattice distortion, and cubic BN exposed to a laser pulse. Comparison with the Octopus code exhibits good agreement.
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