Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo
arXiv:1712.00392 · doi:10.1088/1742-6596/1136/1/012005
Abstract
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.
arXiv comment10 pages, 6 figures, prepared for the proceedings of CCP2017
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