A Semiclassical Framework for Mixed Quantum Classical Dynamics
arXiv:2207.10544 · doi:10.1021/acs.jpca.2c03467
Abstract
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are limited in their ability to describe quantum effects. In practical studies of high-dimensional reactions, neither extreme is the best choice: frequently a high-level quantum mechanical description is only required for a handful of modes, while the majority of environment modes that do not play a key role in the reactive event of interest are well served with a lower level of theory. In this feature we introduce Modified Filinov filtration as a powerful tool for mixed quantum-classical simulations in a uniform semiclassical framework.
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- Non-Linear Correlation Functions and Zero-Point Energy Flow in Mixed Quantum-Classical Semiclassical Dynamics
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- Sampling strategies for the Herman-Kluk propagator of the wavefunction
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