The paramount role of quantum and thermal nuclear fluctuations in high-pressure molecular hydrogen.

Monacelli L., Errea I., Calandra M., Mauri F.

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II - Fisica della materia
GSSI Ex ISEF - Aula C - Martedì 24 h 17:30 - 19:30
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Almost 80 years ago it was predicted that hydrogen, under sufficient compression, would break its molecular bonds and form a new metallic solid state. This new state is predicted to be a room temperature superconductor. Its experimental realization is actually one of the main goals of solid-state physics. The task has proven to be more challenging than expected, due to a very rich phase diagram that high-pressure hydrogen exhibits. In this contribution, I will show the paramount role of quantum and thermal nuclear fluctuations and the impact they have on structural properties and experimental observables. I will describe the methods to asses the quantum nature of protons, focusing on the newly developed self-consistent harmonic approximation. Thanks to this framework, it is possible to account for quantum fluctuations with a computational cost comparable to standard molecular dynamics.

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