11 papers
Effective single particle picture for anharmonic lattice dynamics: a Rosetta stone for electronic and ionic response
Giovanni Caldarelli, Francesco Mauri
We establish a theoretical framework for the dynamics of a lattice of ions in a mean-field approach, where anharmonicity is included via self-consistency. In this picture, the many…
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…
Ultraviolet optical conductivity, exciton fine-structure and dispersion of freestanding monolayer h-BN
Jinhua Hong, Alberto Guandalini, Weibin Wu +7
Excitons govern the light-matter interaction in 2D gapped materials with intrinsically large binding energies. In spite of plentiful optical measurements in the visible for semicon…
Excitonic effects in phonons: reshaping the graphene Kohn anomalies and lifetimes
Alberto Guandalini, Francesco Macheda, Giovanni Caldarelli +1
We develop an ab initio framework that captures the impact of electron-electron and electron-hole interactions on phonon properties. This enables the inclusion of excitonic effects…
High- and low-energy many-body effects of graphene in a unified approach
Alberto Guandalini, Giovanni Caldarelli, Francesco Macheda +1
We show that the many-body features of graphene band structure and electronic response can be accurately evaluated by applying many-body perturbation theory to a tight-binding (TB)…