Abstract
A method for correlated quantum electron–ion dynamics is combined with a method forelectronic open boundaries to simulate in real time the heating, and eventual equilibrationat an elevated vibrational energy, of a quantum ion under current flow in anatomic wire, together with the response of the current to the ionic heating. Themethod can also be used to extract inelastic current–voltage corrections understeady-state conditions. However, in its present form the open-boundary methodcontains an approximation that limits the resolution of current–voltage features. Theresults of the simulations are tested against analytical results from scatteringtheory. Directions for the improvement of the method are summarized at theend.
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