Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals

Giovanni Rillo (1) , Miguel Morales (2) , David M. Ceperley (3) , Carlo Pierleoni (4, 5)

1 Dipartimento di Fisica [Roma La Sapienza]
2 LLNL - Lawrence Livermore National Laboratory
3 UIUC - Physics Department
4 DSFC - Department of Physical and Chemical Sciences [L'Aquila]
5 MDLS - Maison de la Simulation

Domaines: Electrons fortement corrélés [cond-mat.str-el]; Science des matériaux [cond-mat.mtrl-sci]

Giovanni Rillo, Miguel Morales, David M. Ceperley, Carlo Pierleoni. Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals. Journal of Chemical Physics, 2018, 148 (10), ⟨10.1063/1.5001387⟩. ⟨hal-01802732⟩