Bohmian mechanics in the exact factorization of electron-nuclear wave functions
Bohmian mechanics in the exact factorization of electron-nuclear wave functions
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电子核波函数精确分解中的波姆力学
DOI：
10.1103/physreva.94.032517
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发表时间：
2016
影响因子：
2.9
通讯作者：
Yasumitsu Suzuki and Kazuyuki Watanabe
中科院分区：
文献类型：
--
作者：
Hiroki Ohya;Shohei Watabe;and Tetsuro Nikuni;Yasumitsu Suzuki and Kazuyuki Watanabe
电子-核子波函数的精确因式分解[A. Abedi，N. T. Maitra和E. K.联合Gross，Phys. Rev. Lett. 105，123002（2010）PRLTAO 0031 -900710.1103/PhysRevLett.105.123002]允许我们定义严格的核含时薛定谔方程（TDSE），其具有含时势能面（TDPES），该含时势能面（TDPES）完全考虑到与电子运动的耦合并驱动核波包动力学。在这里，我们研究多个经典轨迹的传播是否可以再现量子核运动在强场过程中，当它们的运动是由量子哈密顿-雅可比方程通过应用玻姆力学这个精确的核TDSE。我们证明了由精确的TDPES加上Bohmian量子势的梯度力传播的多个经典轨道可以再现一维分子模型的强场解离动力学。我们的研究结果表明，从Bohmian量子势的力量在产生量子核动力学在这里研究的强场过程中，电离和/或分裂的核概率密度发生不可忽略的作用。
The exact factorization of an electron-nuclear wave function [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.123002] allows us to define the rigorous nuclear time-dependent Schrödinger equation (TDSE) with a time-dependent potential-energy surface (TDPES) that fully accounts for the coupling to the electronic motion and drives the nuclear wave-packet dynamics. Here, we study whether the propagation of multiple classical trajectories can reproduce the quantum nuclear motion in strong-field processes when their motions are governed by the quantum Hamilton-Jacobi equation derived by applying Bohmian mechanics to this exact nuclear TDSE. We demonstrate that multiple classical trajectories propagated by the force from the gradient of the exact TDPES plus the Bohmian quantum potential can reproduce the strong-field dissociation dynamics of a one-dimensional model of themolecule. Our results show that the force from the Bohmian quantum potential plays a non-negligible role in yielding quantum nuclear dynamics in the strong-field process studied here, where ionization and/or splitting of nuclear probability density occurs.