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Dynamics in the quantum/classical limit based on selective use of the quantum potential

机译:基于选择性使用量子势的量子/经典极限动力学

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A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrodinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrodinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed "quantum," defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction. (C) 2014 AIP Publishing LLC.
机译:可以通过补偿与时间有关的薛定inger方程中的量子势来定义量子动力学的经典极限。由于马德隆(Madelung),德布罗意(Broglie)和鲍姆(Bohm)在动力学中正式产生了量子力学特征,因此量子势是一种非局部量,以基于薛定inger方程的轨迹形式定义。选择性包含被认为是“自由度”的自由度的量子势,定义了混合的量子/经典动力学,适用于由轻核和重核组成的分子系统。波函数与所有原子核相关联,避免了平均混合经典量子/经典方法作用于经典自由度的力的Ehrenfest或均值场。混合方法用于检查光/重系统在谐波和双阱势中的演化,方法是使用常规的基于网格的和近似的量子轨迹时间传播。近似量子力在空间域上定义,这消除了对应于不同经典通道或配置的波函数片段的非物理耦合。与量子粒子相关联的量子势能产生作用在量子粒子和经典粒子上的力,以描述后反应。 (C)2014 AIP Publishing LLC。

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