182 citations · 265 across the 7 of their papers we have counts for
7 papers
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…
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…
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…
Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice
Marco Cherubini, Lorenzo Monacelli, Bingjia Yang +3
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the…
First-principle study of excitonic self-trapping in diamond
Francesco Mauri, Roberto Car
We present a first-principles study of excitonic self-trapping in diamond. Our calculation provides evidence for self-trapping of the 1s core exciton and gives a coherent interpret…
Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations
Francesco Tassone, Francesco Mauri, Roberto Car
We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of co…