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physics.chem-ph2024★ 4 cited
Assessing many-body methods on the potential energy surface of the (H) hydrogen dimer
Damian Contant, Michele Casula, Maria Hellgren
The anisotropic potential energy surface of the (H) dimer represents a challenging problem for many-body methods. Here, we determine the potential energy curves of five dif…
cond-mat.other2024
Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice
Marco Cherubini, Lorenzo Monacelli, Bingjia Yang +3
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the…