34 citations · 37 across the 5 of their papers we have counts for
3 papers · 1 filter
First-principles electron-phonon scattering in real-time TDDFT
Zhengwei Nie, Subhojit Pal, Marti Lüders +4
Real-time time-dependent density functional theory provides a first-principles description of coherent electron dynamics in laser-driven solids, but its unitary formulation cannot…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Room temperature p-induced surface ferromagnetism
Guntram Fischer, Nadiezhda Sanchez, Waheed A. Adeagbo +6
We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multi-code, SIESTA and KKR, first-principles approach, involving both LSDA+U and sel…