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Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach

We present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems.

Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Using self-interaction-corrected Born-Oppenheimer molecular dynamics simulations, we provide the first real-time assessment of PFAS degradation in the presence of excess electrons

Multiple triple-point fermions in Heusler compounds

Using the density functional theoretical calculations, we report a new set of topological semimetals X2YZ, which show the existence of multiple topological triple point fermions along four independent axes. This intermediate linearly dispersive degeneracy between Weyl and Dirac points may offer prospective candidates for quantum transport applications.