Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the self-interaction energies in periodic systems.

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.

Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2

Using first-principles calculations, we study the occurrence of topological quantum phase transitions (TQPTs) as a function of hydrostatic pressure in CdGeSb2 and CdSnSb2 chalcopyrites

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations

To explore the possibility of achieving a solid-state high-capacity storage of hydrogen for onboard applications, we have performed first-principles density functional theoretical calculations of hydrogen storage properties of beryllium oxide clusters (BeO)n (n = 2-8). The gravimetric density of H2 adsorbed on BeO clusters meets the ultimate 7.5 wt % limit, recommended for onboard practical applications. In conclusion, beryllium oxide clusters exhibit a remarkable solid-state hydrogen storage.