2 papers
cond-mat.mtrl-sci2025
A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
Lorenzo Monacelli, Antonio Siciliano, Nicola Marzari
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional meth…
cond-mat.mtrl-sci2024
Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom
Antonio Siciliano, Lorenzo Monacelli, Francesco Mauri
The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, the…