High-throughput GW
(2013) exciting Developers Week — Location: Berlin, Germany (5.December.2013)
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2013Berlin.ppt
Open Access - Microsoft Powerpoint
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Details
- 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.
- Affiliations
Citations
van Setten, M. (2013). High-throughput GW. exciting Developers Week, Berlin, Germany. https://hdl.handle.net/2078.5/181235