Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure

Miguel A. Morales, Jeffrey M. McMahon, Carlo Pierleoni, and David M. Ceperley
Phys. Rev. Lett. 110, 065702 – Published 5 February 2013
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Abstract

Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange-correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence intramolecular properties, such as bond stability, and are thus an essential part of the dissociation process. Moreover, by including DFs that account for either the self-interaction error or dispersion interactions, we find a much better description of molecular dissociation and metallization than previous studies based on classical protons and/or local or semilocal DFs. We obtain excellent agreement with experimentally measured optical properties along Hugoniot curves for precompressed states, and while we still find a first-order liquid-liquid transition at low temperatures, transition pressures are increased by more than 100 GPa.

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  • Received 16 October 2012

DOI:https://doi.org/10.1103/PhysRevLett.110.065702

© 2013 American Physical Society

Authors & Affiliations

Miguel A. Morales1,*, Jeffrey M. McMahon2, Carlo Pierleoni3, and David M. Ceperley2

  • 1Lawrence Livermore National Laboratory, Livermore, California 94550, USA
  • 2Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
  • 3Department of Physical and Chemical Sciences, University of L’Aquila and CNISM UdR L’Aquila, Via Vetoio, I-67010 L’Aquila, Italy

  • *moralessilva2@llnl.gov

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Vol. 110, Iss. 6 — 8 February 2013

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