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Common workflows for computing material properties using different quantum engines
2021
The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing
doi:10.18154/rwth-2021-09421
fatcat:cxmxnzz3ijejhcpbl467udbx2a