量子轨迹平均场非绝热动力学方法

Quantum trajectory mean-field nonadiabatic dyanmics approach

在量子—经典混合的理论框架下,我们建立了基于量子测量的量子轨迹平均场(QTMF)非绝热动力学方法。它兼具目前流行的面间跃迁和平均场方法的优点,且在处理多电子态非绝热效方面,有其独特的优势。但QTMF方法的推广和应用要依赖我国自主知识产权的软件和程序包。

Quantum-trajectory mean field （QTMF） approach has been introduced to treat with nonadiabatic dynamic processes within the mixed quantum-classical framework, which has advantages of surface-hopping and Ehrenfest mean field methods. In principle, the QTMF approach is more suitable for simulating non- adiabatic processes that involve more than two electronic states. For practical application, the QTMF ap- proach has to be numerically implemented at the level of high-accuracy ab initio calculation, which is de- pendent on the packet of programs developed by ourselves.