Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
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DOI: 10.1088/1367-2630/aaf751
Abstract: Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to advanced method development, high-throughput computations and… read more here.
Keywords: group test; test set; electronic structure; main group ... See more keywords