Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
Phys Rev Lett. 2013 Jun 28;110(26):263001. doi: 10.1103/PhysRevLett.110.263001. Epub 2013 Jun 26.
We study the exact time-dependent potential energy surface (TDPES) in the presence of strong nonadiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full electron-nuclear wave function [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Employing a one-dimensional model system, we show that the TDPES exhibits a dynamical step that bridges between piecewise adiabatic shapes. We analytically investigate the position of the steps and the nature of the switching between the adiabatic pieces of the TDPES.
我们研究了在电子和核运动之间存在强非绝热耦合的情况下，精确的含时势能面（TDPES）。TDPES 的概念源自全电子-核波函数的精确因式分解[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]。通过使用一维模型系统，我们表明 TDPES 呈现出动态阶跃，连接了分段绝热形状。我们对阶跃的位置以及 TDPES 的绝热部分之间的切换性质进行了分析研究。
