Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01729
Abstract: Validating the performance of exchange-correlation functionals is vital to ensure the reliability of density functional theory (DFT) calculations. Typically, these validations involve benchmarking data sets. Currently, such data sets are usually assembled in an unprincipled… read more here.
Keywords: reliability; active learning; dft functional; benchmarking data ... See more keywords
Selecting the Most Suitable DFT-XC Functional for Consistent Modeling of Subnanometric Gold Clusters in Catalytic Systems
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DOI: 10.3390/catal15111083
Abstract: A comprehensive analysis of selected DFT exchange–correlation functionals is presented, focusing on their performance in treating gold nanoclusters and on their known reliability for the description of organic species, energy barriers and dispersion interactions. To… read more here.
Keywords: suitable dft; selecting suitable; functional consistent; dft functional ... See more keywords