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)

Density-functional theory (DFT) has provided insights into various materials properties in the recent decade. However, its computational complexity has made other aspects, especially those involvingâ€¦ (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)

Physical review. E, Statistical, nonlinear, andâ€¦

2013

We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density functional theory (CDFT) and enhance theâ€¦ (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)

The present research effort developed a real-space formulation for orbital-free density functional theory and Kohn-Sham density functional theory in order to conduct large-scale electronic structureâ€¦ (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)