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Herman-Kluk propagator is free from zero-point energy leakage
Chemical Physics ( IF 2.0 ) Pub Date : 2018-06-18 , DOI: 10.1016/j.chemphys.2018.06.008
Max Buchholz , Erika Fallacara , Fabian Gottwald , Michele Ceotto , Frank Grossmann , Sergei D. Ivanov

Quasiclassical techniques constitute a promising route to approximate quantum dynamics based on classical trajectories starting from a quantum-mechanically correct distribution. One of their main drawbacks is the so-called zero-point energy (ZPE) leakage, that is artificial redistribution of energy from the modes with high frequency and thus high ZPE to those with low frequency and ZPE due to classical equipartition. Here, we show that the elaborate semiclassical formalism based on the Herman-Kluk propagator is free from the ZPE leakage despite utilizing purely classical propagation. We demonstrate this with example applications for two- and three-dimensional anharmonically coupled oscillators. This finding opens the road to correct dynamical simulations of systems with a multitude of degrees of freedom that cannot be treated fully quantum-mechanically due to the exponential increase of the numerical effort.



中文翻译:

Herman-Kluk传播器没有零点能量泄漏

准经典技术构成了一种基于从量子力学正确的分布开始的经典轨迹来近似量子动力学的有前途的途径。它们的主要缺点之一是所谓的零点能量(ZPE)泄漏,即由于经典的均分作用,能量从高频模式(因此高ZPE)到低频模式和ZPE的模式的人工重新分配。在这里,我们证明了基于Herman-Kluk传播器的精心设计的半经典形式主义,尽管利用了纯粹的经典传播,却没有ZPE泄漏。我们通过二维和三维非对称耦合振荡器的示例应用程序对此进行了演示。

更新日期:2018-06-19
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