https://doi.org/10.1051/epjconf/202226301014
The quantum taste of hydrogen
At the borderline between classical and quantum physics
Institut des NanoSciences de Paris (INSP), Sorbonne Université, CNRS-UMR 7588, 75005 Paris, France
* e-mail: philippe.depondt@sorbonne-universite.fr
** e-mail: simon.huppert@sorbonne-universite.fr
*** e-mail: fabio.finocchi@sorbonne-universite.fr
Published online: 28 April 2022
Electronic properties of materials are dominated by quantum effects, 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 effects, obtained by replacing hydrogen with deuterium, are observed experimentally and are a clear indication of Nuclear Quantum Effects (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.
© The Authors, published by EDP Sciences, 2022
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