Araujo Leonardo, Lasser Caroline, Schmidt Burkhard
Department of Mathematics, TUM School of Computation, Information and Technology, Technische Universität München, Boltzmannstr. 3, 85748 Garching bei München, Germany.
Weierstrass Institute for Applied Analysis and Stochastics, Mohrenstr. 39, 10117 Berlin, Germany.
J Chem Theory Comput. 2024 May 14;20(9):3413-3419. doi: 10.1021/acs.jctc.4c00089. Epub 2024 May 2.
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without using nonadiabatic coupling vectors and allows for numerical time integration with larger step sizes. The advantages of FSSH-2 are demonstrated by numerical experiments for five different model systems in one and two spatial dimensions with up to three electronic states.
本研究介绍了FSSH-2方案，这是一种用于混合量子-经典动力学的重新定义且数值稳定的绝热最少开关表面跳跃（FSSH）方法。它在不使用非绝热耦合矢量的情况下重新制定了标准FSSH跳跃概率，并允许使用更大的时间步长进行数值时间积分。通过对一维和二维空间中多达三个电子态的五个不同模型系统进行数值实验，证明了FSSH-2的优势。
