以近似玻姆軌跡法模擬非絕熱動力學

Simulating nonadiabatic dynamics with approximate Bohmian trajectories

王瑜(Wang, Yu)

指導教授 ： 周佳駿

國立清華大學/理學院/化學系所/碩士(2017年)

摘要

非絕熱動力學是許多分子的物理及化學過程的基礎。然而，這樣的系統需要經過一定程度的近似，才能被有效的模擬。我們改善了量子軌跡法(QTM)，使其能在維持一定的效能以及精準度的情形下，來處理非絕熱系統。我們使用了複數量子哈密頓-雅可比方程式搭配玻姆軌跡(CQHJE-BT)，以及導數傳遞法(DPM)來處理非絕熱系統。我們在一維以及二維的系統都得到良好的結果。波函數的振幅以及相位都被精確的模擬。儘管仍然有許多問題待處理，我們仍然一定程度的改善了量子軌跡法，使其能有效且精確的處理更複雜的系統。

關鍵字

非絕熱動力學 ； 玻姆軌跡法

並列摘要

Nonadiabatic dynamics is the core of various molecular processes. However, approximations are needed for efficiency considerations. We improved the quantum trajectory method (QTM) significantly while retaining its accuracy on nonadiabatic systems. The complex quantum Hamilton-Jacobi equations with Bohmian trajectories (CQHJE-BT) and the derivative propagation method (DPM) were applied to two-state nonadiabatic systems. Results showed that this method are capable of dealing with not only one-dimensional but also two-dimensional systems. Both the amplitude and the phase of the wave function can be evaluated accurately by CQHJE-BT. However, there are still some aspects needed to be improved. Still, the QTM has been improved to deal with more complex systems while retaining efficiency and accuracy.

並列關鍵字

nonadiabatic ； Bohmian ； trajectories

參考文獻

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