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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Liquid-liquid phase transition in hydrogen by coupled electron-ion Monte Carlo simulations

Carlo Pierleoni1, Miguel A Morales2, Giovanni Rillo3

  • 1Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio 10, I-67010 L'Aquila, Italy; carlo.pierleoni@aquila.infn.it ceperley@uiuc.edu.

Proceedings of the National Academy of Sciences of the United States of America
|April 22, 2016
PubMed

Keywords:
high pressurehydrogen metallizationmolecular dissociationphase transitionsquantum Monte Carlo

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