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Herman-Kluk propagator is free from zero-point energy leakage
Semiclassical 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 that with low frequency and ZPE
due to classical equipartition. Here, we show that an elaborate semiclassical
formalism based on the Herman-Kluk propagator is free from the ZPE leakage
despite utilizing purely classical propagation. 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.Comment: 6 pages 2 figure
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