13 papers
Efficient simulation of second-order phase transitions in quantum anharmonic materials
Andrea Baldanza, Lorenzo Monacelli
When a crystal undergoes a second-order structural phase transition, such as in ferroelectrics, Peierls, and charge-density waves, the diverging fluctuations of the order parameter…
Predicting challenging phase transitions with Bayesian active learning
Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella +2
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the…
Role of ionic quantum-anharmonic fluctuations on the bond length alternation and giant piezoelectricity of conjugated polymers
Stefano Paolo Villani, Lorenzo Monacelli, Paolo Barone +1
Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity, arising from anomalously large dynamical effe…
Laser-driven ferroelectricity in via quantum fluctuation quenching
Francesco Libbi, Lorenzo Monacelli, Boris Kozinsky
Similar to other perovskites in its family, exhibits a significant softening of the ferroelectric mode with decreasing temperature, a behavior that typically h…
Free energy barrier and thermal-quantum behavior of sliding bilayer graphene
Jean Paul Nery, Lorenzo Monacelli, Francesco Mauri
In multilayer graphene, the stacking order of the layers plays a crucial role in the electronic properties and the manifestation of superconductivity. By applying shear stress, it…
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…