Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA.
J Chem Phys. 2013 Feb 7;138(5):054107. doi: 10.1063/1.4788832.
Similarity of equations of motion for the classical and quantum trajectories is used to introduce a friction term dependent on the wavefunction phase into the time-dependent Schrödinger equation. The term describes irreversible energy loss by the quantum system. The force of friction is proportional to the velocity of a quantum trajectory. The resulting Schrödinger equation is nonlinear, conserves wavefunction normalization, and evolves an arbitrary wavefunction into the ground state of the system (of appropriate symmetry if applicable). Decrease in energy is proportional to the average kinetic energy of the quantum trajectory ensemble. Dynamics in the high friction regime is suitable for simple models of reactions proceeding with energy transfer from the system to the environment. Examples of dynamics are given for single and symmetric and asymmetric double well potentials.
经典运动方程和量子轨迹方程的相似性被用来在含时薛定谔方程中引入一个依赖波函数相位的摩擦项。这个项描述了量子系统不可逆的能量损失。摩擦力与量子轨迹的速度成正比。由此产生的薛定谔方程是非线性的,保持波函数归一化,并将任意波函数演化到系统的基态(如果适用,则具有适当的对称性)。能量的减少与量子轨迹系综的平均动能成正比。在高摩擦 regime 下的动力学适用于从系统到环境进行能量转移的简单反应模型。给出了单势阱和对称及非对称双势阱的动力学实例。