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The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters

Crossref DOI link: https://doi.org/10.1007/s00214-018-2334-9

Published Online: 2018-10-08

Published Print: 2018-10

Update policy: https://doi.org/10.1007/springer_crossmark_policy

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