340 citations · 1.6k across the 36 of their papers we have counts for
39 papers
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
Relaxation time approximations in PAOFLOW 2.0
Anooja Jayaraj, Ilaria Siloi, Marco Fornari +1
Regardless of its success, the constant relaxation time approximation has limited validity. Temperature and energy dependent effects are important to match experimental trends even…
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
Frank T. Cerasoli, Andrew R. Supka, Anooja Jayaraj +7
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are no…
Microscopic picture of paraelectric perovskites from structural prototypes
Michele Kotiuga, Samed Halilov, Boris Kozinsky +3
We show with first-principles molecular dynamics the persistence of intrinsic Ti off-centerings for BaTiO in its cubic paraelectric phase. Intriguingly, the…
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…