89 citations · 334 across the 28 of their papers we have counts for
3 papers · 1 filter
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli +3
The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ult…
Numerical Quality Control for DFT-based Materials Databases
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek +10
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scien…
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz +30
We first briefly report on the status and recent achievements of the ELPA-AEO (Eigenvalue Solvers for Petaflop Applications - Algorithmic Extensions and Optimizations) and ESSEX II…