463 citations · 2.3k across the 58 of their papers we have counts for
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cond-mat.mtrl-sci2016★ 14 cited
High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
Sam Azadi, Thomas D. Kühne
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of HS at pressures ab…
physics.comp-ph2016★ 4 cited
Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function
Francesco Calcavecchia, Thomas D. Kühne
We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function…
physics.chem-ph2016★ 56 cited
Surface Tension of Ab Initio Liquid Water at the Water-Air Interface
Yuki Nagata, Tatsuhiko Ohto, Mischa Bonn +1
We report calculations of the surface tension of the water-air interface using ab initio molecular dynamics (AIMD) simulations. We investigate the simulation cell size dependence o…