使用有效能态建模耦合到大维度浴的量子系统动力学
Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
AI总结：
本研究提出一种将大尺寸有限简谐浴粗粒化为有效能态的量子动力学建模方法，适用于中等尺寸浴场景，在保证精度的同时大幅降低计算成本，并拓展了适用范围。
摘要：
本文通过将浴粗粒化为一组约化的有效能态，从理论上研究了与大尺寸有限简谐浴接触的低维系统的量子动力学。在该模型中，系统与浴之间的耦合由离散简并有效态的统计平均得到。我们的模型针对中等尺寸的浴，此类场景中非马尔可夫过程以及浴与主系统之间的能量转移十分重要。该方法被应用于一个耦合了40个简正模式的莫尔斯振子模型系统，结果显示其与Bouakline等人[J. Phys. Chem. A 116, 11118-11127 (2012)]的直接量子动力学模拟结果高度吻合，但计算成本低得多。本文结合无时间卷积方法讨论了向更大尺寸浴的扩展，还将该研究拓展至具有有限初始内能的微正则浴的情况，同时讨论了有效浴态模型关于相关参数的计算效率和收敛特性。
英文摘要：
The quantum dynamics of a low-dimensional system in contact with a large but finite harmonic bath is theoretically investigated by coarse-graining the bath into a reduced set of effective energy states. In this model, the couplings between the system and the bath are obtained from the statistical average over the discrete, degenerate effective states. Our model is aimed at intermediate bath sizes in which non-Markovian processes and energy transfer between the bath and the main system are important. The method is applied to a model system of a Morse oscillator coupled to 40 harmonic modes. The results are found to be in excellent agreement with the direct quantum dynamics simulations of Bouakline et al. [J. Phys. Chem. A 116, 11118-11127 (2012)], but at a much lower computational cost. Extension to larger baths is discussed in comparison to the time-convolutionless method. We also extend this study to the case of a microcanonical bath with finite initial internal energies. The computational efficiency and convergence properties of the effective bath states model with respect to relevant parameters are also discussed.
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