182 citations · 265 across the 7 of their papers we have counts for
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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…