Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: hakim iddir Applicant's institution: ANL Applicant's division: MSD Project Name: AARC1 Project title: Modeling AARC 2016 Associated funding: Work for Others Other Systems: Science: Materials are modeled at the atomic scale to characterize the structure of the starting material and their stability with cycling. We also identify and evaluate strategies for the design of high capacity, high energy-density cathode materials. Project description: We perform first-principles density functional theory (DFT) at the GGA+U level. The U-ramping method as well as the more computationally expensive method based on the hybrid functional HSE06 as implemented in the VASP code, are employed. Ab-Initio Molecular Dynamics (AIMD) simulations will be performed to access activated states. Computational cells including up to four hundred atoms in the periodic unit are employed. This work is proprietary (confidential). Industry partnership: This modeling work is performed to support a large experimental effort at the CSE within the AARC project. The requested allocations below are based on "Blues" performance. The allocations should be doubled for "Fusion" Project URL: Requested allocation: 400000 Q1: 0 Q2: 100000 Q3: 200000 Q4: 100000 Justification: Storage requirements: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System