The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations

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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 forwardbackward (FB) version of the approach is especially promising. Several examples of the FB-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").

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关键词：

Bronsted acid sites zeolites Hartree-Fock Moller-Plesset

DOI：

10.1021/jp003712k

被引量：

645

年份：

2001