The quantum taste of hydrogen

Philippe Depondt , Simon Huppert (1, 2) , Fabio Finocchi (2, 1)

1 INSP-E9 - Oxydes en basses dimensions
2 INSP - Institut des Nanosciences de Paris

Electronic properties of materials are dominated by quantum e↵ects, but nuclei, being much heavier, are usually treated as classical particles. This approximation, although tremendously convenient, is not always valid, even in close to ambient pressure and temperature conditions, especially when light nuclei such as hydrogen are involved. Zero point energy and proton tunneling can be relevant. Isotopic e↵ects, obtained by replacing hydrogen with deuterium, are observed experimentally and are a clear indication of Nuclear Quantum E↵ects (NQE) since mean values obtained through classical statistical physics do not depend on mass. Introducing NQEs into simulations at an acceptable computational cost raises fundamental questions and yields subtle and unexpected results.

Domaines: Matière Condensée [cond-mat]; Chimie théorique et/ou physique

Philippe Depondt, Simon Huppert, Fabio Finocchi. The quantum taste of hydrogen. EPJ Web of Conferences, 2022, 263, pp.01014. ⟨10.1051/epjconf/202226301014⟩. ⟨hal-03872302⟩