644 citations · 3k across the 76 of their papers we have counts for
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Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
Guido Petretto, Xavier Gonze, Geoffroy Hautier +1
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of m…
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…
Superionic diffusion through frustrated energy landscape
D. Di Stefano, A. Miglio, K. Robeyns +12
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic d…