5 citations · 5 across the 1 of their papers we have counts for
3 papers
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…
Beyond Gaussian fluctuations of quantum anharmonic nuclei
Antonio Siciliano, Lorenzo Monacelli, Francesco Mauri
The Self-Consistent Harmonic Approximation (SCHA) describes atoms in solids, including quantum fluctuations and anharmonic effects, in a non-perturbative way. It computes ionic fre…
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…