The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggesstions for reducing this burden, to Washington Headquarters Services, Directorate for

more »

... tion Operations and Reports, 1215 Jefferson Davis Highway, Suite 1204, Arlington VA, 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any oenalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. a. REPORT 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: 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