activity
20032025
most citedGPAW: An open Python package for electronic-structure calculations

275 citations · 652 across the 8 of their papers we have counts for

collaborators
Showing 2025Show all

1 paper · 1 filter

cond-mat.mtrl-sci2025

Uncertainty-aware electronic density-functional distributions

Teitur Hansen, Jens Jørgen Mortensen, Thomas Bligaard +1

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncer…