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Pré-Publication, Document De Travail Année : 2018

Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo

Résumé

We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the momentum distribution we discuss localization properties of the electrons. The abrupt changes of these distributions indicate a metal to insulator transition occurring together with the structural transition from the atomic to molecular fluid. We further discuss the electron-proton and electron-electron pair correlation functions, which also change abruptly at the transition.

Dates et versions

hal-01867724 , version 1 (04-09-2018)

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Carlo Pierleoni, Giovanni Rillo, David M. Ceperley, Markus Holzmann. Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo. 2018. ⟨hal-01867724⟩
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