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

Carlo Pierleoni, Giovanni Rillo, David M. Ceperley, Markus Holzmann

Research output: Contribution to journalConference article

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.

Original languageEnglish (US)
Article number012005
JournalJournal of Physics: Conference Series
Volume1136
Issue number1
DOIs
StatePublished - Dec 24 2018
Event29th IUPAP Conference on Computational Physics, CCP 2017 - , France
Duration: Jul 9 2017Jul 13 2017

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liquid phases
hydrogen
liquids
ions
electrons
insulators
momentum
protons
fluids
electronics
metals

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

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

In: Journal of Physics: Conference Series, Vol. 1136, No. 1, 012005, 24.12.2018.

Research output: Contribution to journalConference article

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