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Massively parallel implementation of gradients within the Random Phase Approx...
The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better... -
Massively parallel implementation of gradients within the Random Phase Approx...
The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better... -
Materials Cloud three-dimensional crystals database (MC3D)
The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental... -
Unified theory of atom-centered representations and message-passing machine-l...
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of... -
AiiDA 1.0, a scalable computational infrastructure for automated reproducible...
The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These...
