基于GPU的量子含时波包方法模拟星际化学反应

GPU-based Time-dependent Quantum Wave Packet Quantum Dynamics Study of Interstellar Chemical Reactions

本文将探讨利用GPU加速的量子含时波包方法求解薛定谔方程精确的预测星际中的基元化学反应的各种信息。文章首先介绍了基于GPU的量子含时波包方法,其次探讨了用该方法去模拟型星际中的Li与H2^+以及C^++H2反应的过程及意义,最后阐述了在该方法在量子力学与GPU编程课程中学习中也具有一定意义。

In this study,the GPU-accelerated quantum time-dependent wave packet method is used to solve the Schrodinger equation in order to accurately predict various information of elementary chemical reactions in the interstellar.The quantum time-dependent wave packet method implemented on GPU is brifed.Then two typical interstellar reactive systems which have been investigated using quantum waved packet method are discussed.Finally,it is shown that the present method in simulating interstellar chemical reactions is also meaningful in the study of quantum mechanics and GPU programming courses.