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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations
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The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations

机译：半经典初始值表示：在经典分子动力学模拟中添加量子效应的潜在实用方法

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摘要

The semiclassical (SC) initial value representation (IVR) provides a potentially practical way for adding quantum mechanical effects to classical molecular dynamics (MD) simulations of the dynamics of complex molecular systems (i.e., those with many degrees of freedom). It does this by replacing the nonlinear boundary value problem of semiclassical theory by an average over the initial conditions of classical trajectories. This paper reviews the background and rebirth of interest in such approaches and surveys a variety of their recent applications. Special focus is on the ability to treat the dynamics of complex systems, and in this regard, the forward-backward (FE) version of the approach is especially promising. Several examples of the FE-IVR applied to model problems of many degrees of freedom show it to be capable of describing quantum effects quite well and also how these effects are quenched when some of the degrees of freedom are averaged over ("decoherence").
机译：半经典（SC）初始值表示（IVR）提供了一种潜在的实用方法，可将量子力学效应添加到复杂分子系统（即具有许多自由度的动力学）的经典分子动力学（MD）模拟中。它通过用经典轨迹的初始条件下的平均值代替半经典理论的非线性边值问题来实现。本文回顾了这种方法的兴趣背景和重生，并调查了其最近的各种应用。特别关注的是处理复杂系统动力学的能力，在这一方面，该方法的前向（FE）版本特别有前途。 FE-IVR应用于多个自由度模型问题的几个示例表明，它能够很好地描述量子效应，并且当某些自由度被平均化时（“退相干”），这些效应如何被猝灭。

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