Electronic Structure Studies on Reactive Nano - Films

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 structure calculations that take an important step towards addressing the prevailing domain-size and geometry limitations of existing electronic-structure codes. In particular, by combining the real-space formulation with a finite-element discretization, which has the desirable attributes of a local basis that is amenable to coarse-graining and a scalable discretization on parallel-computing platforms, it has been demonstrated that large-scale electronic structure calculations at macroscopic scales become accessible to conduct an accurate electronic structure study of the energetics of defects in materials. Careful verification and validation studies of the developed techniques and codes for both orbital-free DFT and Kohn-Sham DFT have been conducted. Using orbital-free DFT the energetics of vacancies in Aluminum as well as the properties of Al-Mg alloys have been investigated. Using Kohn-Sham DFT the studies on the energetics of Ni-Al bi-layers are ongoing. The present research study was conducted in close collaboration with scientists at Army Research Labs. In this report we provide a summary of our research accomplishments and comment on our ongoing and future work. (a) Papers published in peer-reviewed journals (N/A for none) Enter List of papers submitted or published that acknowledge ARO support from the start of the project to the date of this printing. List the papers, including journal references, in the following categories: