We present a real-space, non-periodic, finite-element formulation for Kohnâ€“Sham density functional theory (KS-DFT). We transform the original variational problem into a local saddle-point problem,â€¦ (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)

We propose an approach to perform orbital-free density functional theory calculations in a nonperiodic setting using the finite-element method. We consider this a step towards constructing a seamlessâ€¦ (More)

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)

Electronic structure calculations on million-atom samples are employed to investigate the effect of macroscopic deformations on energetics of vacancies in aluminum. We find that volumetric strainâ€¦ (More)

Electronic structure calculations at macroscopic scales are employed to investigate the crucial role of a defect-core in the energetics of vacancies in aluminum. We find that vacancy core-energy isâ€¦ (More)

We employed a real-space formulation of orbital-free density functional theory using finiteelement basis to study the defect-core and energetics of an edge dislocation in Aluminum. Our study showsâ€¦ (More)

The formation of prismatic dislocation loops is an important factor leading to radiation damage of metals. However, the formation mechanism and the size of the smallest stable loop has remainedâ€¦ (More)

We investigate the effect of cell-size on the energetics of vacancies in Aluminum using orbital-free density functional theory with non-local kinetic energy functionals. Extending the recentlyâ€¦ (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)