小分子体系含时量子化学理论以及程序实现

The time-dependent quantum chemistry theory is a powerful tool to investigate the properties and dynamics of many-electrons systems interacting with laser field. Combine the multi-configuration time dependent hartree fock theory ( time dependent full configuration interaction theory ) and the restricted space, the new theory named time dependent restricted space self-consistent field (time dependent restricted space configuration interaction) are proposed. Besides, a soft-package including TDHF, MCTDHF, TDCI, TD-RAS-SCF, TD-RAS-CI based on the atomic orbital basis set and FE-DVR are developed in the project. This scientific calculation soft-package have important implications in the quantum chemistry field.

含时量子化学理论方法是研究激光场中电子实时动力学的有力工具。发展新的含时量子化学理论方法具有重要的意义。基于多组态含时Hartree Fock理论方法(MCTDHF)，结合限制活性空间的概念构建含时限制活性空间的自洽场方法(TD-RAS-SCF)。并在原子轨道基函数表象以及Finite-Element Discrete Variable Representation (FE-DVR)表象编写一个包含TDHF、MCTDHF、TDCI、TD-RAS-SCF的含时量子化学软件包。该软件包的编写对于理论重现和指导实验具有一定的科学意义。