We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of KohnSham density-functionalâ€¦ (More)

In the present work, we study various numerical aspects of higher-order finite-element discretizations of the non-linear saddle-point formulation of orbital-free density-functional theory. We firstâ€¦ (More)

We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using higher-order spectral finite-element discretization. The proposed methodâ€¦ (More)

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 Hamiltonian. Theâ€¦ (More)