210 citations · 1.1k across the 15 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 85 cited
Towards a Predictive First-Principles Description of Solid Molecular Hydrogen with Density-Functional Theory
M. A. Morales, J. M. McMahon, C. Pierleoni +1
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the i…
cond-mat.mtrl-sci2013★ 182 cited
Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure
M. A. Morales, J. M. McMahon, C. Pierleoni +1
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular diss…