High-throughput GW
(2015) 2015 Abinit Developer workshop — Location: Liège, Belgium (28.April.2015)
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2015abidev.pptx
Open Access - Microsoft Powerpoint XML
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- Abstract
- High-thoughput calculations at the DFT level already require sophisticated scripts for job generation, execution, error handling and date processing. At the level of many-body perturbation theory the demands become even more stringent. Basi- cally a ’one parameter set fits all’ approach does not work anymore and individual converged parameter-sets and computational settings need to be determined. We present the approaches developed to tackle this problem for GW calculations. We discuss our approach of automatic convergence testing, dynamical test grid extension and data analysis. As a first application we calculate the quasiparticle spectrum of 100+ solids. This ensemble size allows for the statistically relevant extraction of correlations between converged input parameters and observables from the KS spectrum. Finally we discuss the current limitations and problems in Abinit that have surfaced during this project.
- Affiliations
Citations
van Setten, M. (2015). High-throughput GW. 2015 Abinit Developer workshop, Liège, Belgium. https://hdl.handle.net/2078.5/181242