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