The development of ab initio molecular-dynamics method including electron-correlation and environment effects

在这项研究中，我们开发了探索激发态动力学的方法。建立了自旋轨道耦合激发态的直接从头算分子动力学方法。然后评价了单参考理论方法预测二聚体分子激发能的性能。此外，还开发了一个符号代数系统，该系统在很大程度上自动化了交换相关泛函的高阶泛函导数的实现过程，用于计算高阶响应性质。

In this study, we have developed methods to explore excited state dynamics. A direct ab initio molecular dynamics method for spin-orbit-coupled excited states has been developed. Then the performance of single-reference theoretical methods has been assessed for predicting excitation energies in dimer molecules. Also a symbolic algebra system which largely automating implementing processes of the higher-order functional derivatives of an exchange correlation functional has been developed for the calculation of higher-order response properties.