5 Result(s)

Article

Special issue on ab initio simulations of electron and phonon transport in nanostructures

Mathieu Luisier, Samuel Poncé in Journal of Computational Electronics (2023)

Article

Electron–phonon physics from first principles using the EPW code

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wann...

Hyungjun Lee, Samuel Poncé, Kyle Bushick, Samad Ha**azar… in npj Computational Materials (2023)

Article

General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials

The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materia...

Changpeng Lin, Samuel Poncé, Nicola Marzari in npj Computational Materials (2022)

Article

Common workflows for computing material properties using different quantum engines

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This...

Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx… in npj Computational Materials (2021)