2 papers
cond-mat.mtrl-sci2021
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
cond-mat.mtrl-sci2017
Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers
Laura E. Ratcliff, A. Degomme, José A. Flores-Livas +2
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out…