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In part I, we presented the ring-polymer instanton with explicit friction(RPI-EF) method and showed how it can be connected to the \textit{ab initio}electronic friction formalism. This framework allows the calculation oftunneling reaction rates that incorporate the quantum nature of the nuclei andcertain types of non-adiabatic effects (NAEs) present in metals. In this secondpart, we analyze the performance of RPI-EF on model potentials and apply it torealistic systems. For a 1D double-well model, we benchmark the method againstnumerically exact results obtained from multi-layer multi-configurationtime-dependent Hartree calculations. We demonstrate that RPI-EF is accurate formedium and high friction strengths and less accurate for extremely low frictionvalues. We also show quantitatively how the inclusion of NAEs lowers thecross-over temperature into the deep tunneling regime, reduces the tunnelingrates, and in certain regimes, steers the quantum dynamics by modifying thetunneling pathways. As a showcase of the efficiency of this method, we presenta study of hydrogen and deuterium hopping between neighboring interstitialsites in selected bulk metals. The results show that multidimensionalvibrational coupling and nuclear quantum effects have a larger impact than NAEson the tunneling rates of diffusion in metals. Together with part I, theseresults advance the calculations of dissipative tunneling rates from firstprinciples.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Dissipative Tunneling Rates through the Incorporation of  First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks  and Applications