160 citations · 1.1k across the 30 of their papers we have counts for
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cond-mat.stat-mech2022★ 3 cited
Mass-Zero constrained dynamics for simulations based on orbital-free density functional theory
Alessandro Coretti, Taylor J. Baird, Rodolphe Vuilleumier +1
A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The…
cond-mat.mtrl-sci2022
Hydrogen phase-IV characterization by full account of quantum anharmonicity
Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula
We devise a framework to compute accurate phonons in molecular crystals even in case of strong quantum anharmonicity. Our approach is based on the calculation of the static limit o…