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Classification Tree-based Active Learning: A Wrapper Approach
A classification tree constructed on an initial set of labeled samples is considered to decompose the space into low-entropy regions.
Improved Spin-State Energy Differences of Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density
The adiabatic energy differences of six Fe(II) molecular complexes computed using this approach, named here PBE[U], are in excellent agreement with coupled luster-corrected CASPT2 values for both weak- and strong-field ligands resulting in a mean absolute error (MAE) of 0. 44 eV, smaller than the recently proposed Hartree-Fock density-corrected DFT (1. 22 eV) and any other tested functional, including the best performer TPSSh (0. 49 eV).
Strongly Correlated Electrons
