What is it about?
Previous simulations of quantum effects using path integral molecular dynamics had to be done slowly (inefficiently); trying to speed them up lead to either the non-conservation of energy or erroneous distribution of trajectories. We resolve this long-standing issue with a better way to evolve the harmonic oscillators.
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Why is it important?
This modification is a free lunch, that removes the nasty artifacts from the path-integral simulations of quantum effects. We hope it will enable more efficient (faster and better) predictions.
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This page is a summary of: Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics, The Journal of Chemical Physics, September 2019, American Institute of Physics,
DOI: 10.1063/1.5120282.
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