Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

Phani Motamarri, Vikram Gavini, Kaushik Bhattacharya +1

We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamil…