论文标题
Ehrenfest动态在全电子软件包中实现了
Ehrenfest dynamics implemented in the all-electron package exciting
论文作者
论文摘要
Ehrenfest动力学与实时相关的密度功能理论相结合已被证明是研究具有合理计算成本的非绝热分子动力学的可靠工具。除其他可能性外，它允许超快速激光脉冲产生的实时电子激发，例如在泵探针光谱中，及其与线性状态以外的核振动耦合。在这项工作中，我们在令人兴奋的全电子全电力软件包中介绍了其实现。示例说明了三种情况：初始晶格失真后放松的钻石和立方BN，立方BN暴露于激光脉冲。与章鱼代码的比较表现出良好的共识。
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.
