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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 +1
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…
Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
Giovanni Rillo, Miguel A. Morales, David M. Ceperley +1
We performed simulations for solid molecular hydrogen at high pressures (250GPaP500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At…
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and…