Výsledky vyhledávání - "Siciliano, Antonio"

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A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold

Autor: Monacelli, Lorenzo, Siciliano, Antonio, Marzari, Nicola

The numerical solution of the many-body problem of interacting electrons and ions beyond the adiabatic approximation is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component qu

Externí odkaz: http://arxiv.org/abs/2410.08882

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Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom

Autor: Siciliano, Antonio, Monacelli, Lorenzo, Mauri, Francesco

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, these materials accommodate rotational degrees of freedom. All the approx

Externí odkaz: http://arxiv.org/abs/2407.14131

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Beyond Gaussian fluctuations of quantum anharmonic nuclei

Autor: Siciliano, Antonio, Monacelli, Lorenzo, Mauri, Francesco

The Self-Consistent Harmonic Approximation (SCHA) describes atoms in solids, including quantum fluctuations and anharmonic effects, in a non-perturbative way. It computes ionic free energy variationally, constraining the atomic quantum-thermal fluctu

Externí odkaz: http://arxiv.org/abs/2407.03802

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Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion

Autor: Siciliano, Antonio, Monacelli, Lorenzo, Caldarelli, Giovanni, Mauri, Francesco

The atomic motion controls important features of materials, such as thermal transport, phase transitions, and vibrational spectra. However, the simulation of ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at

Externí odkaz: http://arxiv.org/abs/2301.08628

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