23 citations · 23 across the 1 of their papers we have counts for
4 papers
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
Wanyue Peng, Guido Petretto, Gian-Marco Rignanese +2
In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural lev…
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…