Simulating nonadiabatic dynamics with approximate Bohmian trajectories

• Main Authors: Wang, Yu, 王 瑜
• Other Authors: Chou, Chia-Chun
• Format: Others
• Language: en_US
• Published: 2017
• Online Access: http://ndltd.ncl.edu.tw/handle/ty345n

碩士 === 國立清華大學 === 化學系所 === 105 === 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.