Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals

Jacopo Simoni; Jerome Daligault

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arXiv · 2007.06747

Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals

Jacopo Simoni·Jerome Daligault

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Abstract

An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in non-crystalline metallic systems, including liquid metals and warm dense plasmas, that arise from electronic excitations driven by the nuclear motion due to the presence of a continuum of low-lying electronic states. To this end, we perform detailed ab-initio calculations of the full friction tensor that characterizes the set of friction forces. The nonadiabatic electron-ion interactions introduce hydrodynamic couplings between the ionic degrees of freedom, which are sizeable between nearest neigbors. The friction tensor is generally inhomogeneous, anisotropic and non-diagonal, especially at lower densities.

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Jacopo Simoni, Jerome Daligault. 2020-07-14. Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals. https://arxiv.org/abs/2007.06747

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