93 citations · 119 across the 8 of their papers we have counts for
7 papers · 1 filter
The principle of detailed balance between electrons and phonons in presence of excitonic effects
Alberto Guandalini, Giovanni Caldarelli, Francesco Mauri +1
Based on a many-body formulation, we derive an electron-phonon coupling including excitonic effects that preserves thermodynamic detailed balance between electronic and phononic sc…
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…
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…
Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
Giovanni Caldarelli, Alberto Guandalini, Francesco Macheda +1
We consider the dynamical electronic response function in theoretical frameworks that include nonlocal exchange interactions, such as the Bethe-Salpeter equation with the frequency…
Lattice thermal conductivity in the anharmonic overdamped regime
Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco +2
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian linesh…
Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion
Antonio Siciliano, Lorenzo Monacelli, Giovanni Caldarelli +1
The atomic motion controls important features of materials, such as thermal transport, phase transitions, and vibrational spectra. However, the simulation of ionic dynamics is exce…
Many-body Green's function approach to lattice thermal transport
Giovanni Caldarelli, Michele Simoncelli, Nicola Marzari +2
Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge…