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physics.chem-ph2025★ 11 cited
Equation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
Alexander Ibrahim, Pierre-Nicholas Roy
We present the equation of state (EOS) of solid parahydrogen between and at K, calculated using path-integral Monte Carlo simu…
physics.chem-ph2025★ 9 cited
Three-body potential energy surface for parahydrogen
Alexander Ibrahim, Pierre-Nicholas Roy
We present a 3D isotropic ab initio three-body (para-H) interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated…
physics.chem-ph2025★ 8 cited
Equation of State and First Principles Prediction of the Vibrational Matrix Shift of Solid Parahydrogen
Alexander Ibrahim, Lecheng Wang, Tom Halverson +2
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rot…