135 citations · 746 across the 26 of their papers we have counts for
3 papers · 2 filters
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten, M. Giantomassi, E. Bousquet +4
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usual…
Automation methodologies and large-scale validation for , towards high-throughput calculations
M. J. van Setten, M. Giantomassi, X. Gonze +2
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other…
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Yannick Gillet, Stefan Kontur, Matteo Giantomassi +2
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of o…