High throughput GW
(2015) PSIK 2015 Conference — Location: Donostia / San Sebastian, Spain (6.September.2015)
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2015psik.pptx
Open Access - Microsoft Powerpoint XML
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- Authors
- 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. Basically 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 with the Pymatgen/Abipy framework. 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.
- Affiliations
Citations
van Setten, M. (2015). High throughput GW. PSIK 2015 Conference, Donostia / San Sebastian, Spain. https://hdl.handle.net/2078.5/181117