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Title: Toward a Predictive First-Principles Description of Solid Molecular Hydrogen with Density-Functional Theory

Journal Article · · Physical Review B
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Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
1088419
Report Number(s):
LLNL-JRNL-612081
Journal Information:
Physical Review B, Vol. 87, Issue 18; ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (42)

Generalized Gradient Approximation Made Simple journal October 1996
Synchrotron Infrared Measurements of Dense Hydrogen to 360 GPa journal April 2012
Structure of phase III of solid hydrogen journal May 2007
Ground state of solid hydrogen at high pressures journal August 1987
Semimetallic dense hydrogen above 260 GPa journal June 2012
Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations journal February 2010
Hybrid functionals based on a screened Coulomb potential journal May 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Dynamical Theory of Crystal Lattices journal October 1955
A fresh look at dense hydrogen under pressure. III. Two competing effects and the resulting intra-molecular H-H separation in solid hydrogen under pressure journal February 2012
Path integral Monte Carlo calculations of orientational ordering in compressed H 2 journal December 1992
Density functional theory study of phase IV of solid hydrogen journal June 2012
Crystal Structure of Molecular Hydrogen at High Pressure journal February 1995
Higher-accuracy van der Waals density functional journal August 2010
Bonding, structures, and band gap closure of hydrogen at high pressures journal January 2013
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Ground-State Structures of Atomic Metallic Hydrogen journal April 2011
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Metallization of Molecular Hydrogen: Predictions from Exact-Exchange Calculations journal June 2000
Mixed Molecular and Atomic Phase of Dense Hydrogen journal March 2012
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures journal January 2013
Chemical accuracy for the van der Waals density functional journal December 2009
Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen journal April 2002
Free energy methods in coupled electron ion Monte Carlo journal December 2011
Crystal structure of atomic hydrogen journal March 1993
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond journal September 2007
A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H–H separations journal February 2012
Van der Waals Density Functional for General Geometries journal June 2004
Advancing density functional theory to finite temperatures: methods and applications in steel design journal December 2011
A fresh look at dense hydrogen under pressure. IV. Two structural models on the road from paired to monatomic hydrogen, via a possible non-crystalline phase journal February 2012
The properties of hydrogen and helium under extreme conditions journal November 2012
Room-temperature structures of solid hydrogen at high pressures journal August 2012
A quantum fluid of metallic hydrogen suggested by first-principles calculations journal October 2004
Ab initiomolecular dynamics for liquid metals journal January 1993
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal August 2009
Strong Isotope Effect in Phase II of Dense Solid Hydrogen and Deuterium journal October 2012
Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations journal June 2010
Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure journal February 2013
Accelerating the convergence of path integral dynamics with a generalized Langevin equation journal February 2011
Conductive dense hydrogen journal November 2011
A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H–H distances journal February 2012
Efficient pseudopotentials for plane-wave calculations journal January 1991

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