5 papers
Frequency-dependent electron-phonon coupling and vibrational responses in tight-binding and continuous Dirac models with nuclear velocity correction
Paolo Fachin, Francesco Macheda, Paolo Barone +1
The nuclear motion induces in the electronic atomic orbitals a nuclear-velocity-dependent phase (also known as electron-translation factor), which modifies the effective Hamiltonia…
Non-adiabatic Ehrenfest dynamics with norm-conserving and ultra-soft pseudo-potentials with nuclear velocity corrections on the atomic orbitals within the Projector Augmented Wave Method framework
Paolo Fachin, Francesco Macheda, Paolo Barone +1
We derive the first-principles Ehrenfest molecular dynamics describing non-adiabatic processes with the inclusion of the nuclear-velocity-dependent phases (also known as electron-t…
Infrared markers of topological phase transitions in quantum spin Hall insulators
Paolo Fachin, Francesco Macheda, Paolo Barone +1
Using first principles techniques, we show that infrared optical response can be used to discriminate between the topological and the trivial phases of two-dimensional quantum spin…
Quantized Born Effective charges as probes for the topological phase transition in the Haldane and Kane-Mele models
Paolo Fachin, Francesco Macheda, Paolo Barone +1
We propose a new approach to study the transition between different topological states, based on the assessment of the vibrational resonances in infrared spectra. We consider the H…
Mismatching as a tool to enhance algorithmic performances of Monte Carlo methods for the planted clique model
Maria Chiara Angelini, Paolo Fachin, Simone de Feo
Over-parametrization was a crucial ingredient for recent developments in inference and machine-learning fields. However a good theory explaining this success is still lacking. In t…