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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Mixed Quantum and Forward— Backward Semiclassical Dynamics
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Mixed Quantum and Forward— Backward Semiclassical Dynamics

机译：混合量子和正向—向后半经典动力学

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摘要

backward semiclassical dynamics (FBSD) has been shown to offer quantitative descriptions of the short time dynamics of low-temperature fluids. This article aims to correct the major shortcoming of FBSD, namely, its inability to capture dynamical effects of a purely quantum mechanical nature such as tunneling. To this end, we extend the methodology to a quantum-FBSD scheme, where the evolution along the coordinates of a quantum particle is obtained by quantum propagation subject to a time-dependent potential that is evaluated along classical trajectories describing the solvent, whose phase space distributions are determined by FBSD relations. Numerical tests on a dissipative two-level system show that the quantum-FBSD methodology offers a semiquantitative description of the quenched tunneling oscillations. Therefore, the quantum-FBSD methodology will prove to be useful for simulating the dynamics of proton and electron transfer in condensed phase and biological environments.
机译：向后半经典动力学（FBSD）已显示出对低温流体短时动力学的定量描述。本文旨在纠正FBSD的主要缺点，即它无法捕获纯量子力学性质的动力学效应，例如隧道效应。为此，我们将方法扩展到量子FBSD方案，在该方案中，沿量子粒子坐标的演化是通过量子传播进行的，该过程受时间相关电位的影响，该电位沿描述溶剂的经典轨迹进行评估，溶剂的相空间分布由FBSD关系确定。在耗散两级系统上的数值测试表明，量子FBSD方法提供了淬灭隧穿振荡的半定量描述。因此，量子FBSD方法将被证明可用于模拟在凝聚相和生物环境中质子和电子转移的动力学。

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