most citedAutomated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification

14 citations · 18 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2022★ 4 cited

Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows

Markus Stricker, Lars Banko, Nik Sarazin +5

Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior.…

cond-mat.mtrl-sci2021★ 14 cited

Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification

Jan Janssen, Edgar Makarov, Tilmann Hickel +2

First principles approaches have revolutionized our ability in using computers to predict, explore and design materials. A major advantage commonly associated with these approaches…