Hello, A change in allocation has been requested: Requester: mchan (Maria Chan) Project: LiAirLDRD-TMOxides Title: Investigations of transition-metal oxides as electrocatalysts for Li-air batteries Description: We will use density functional theory (DFT) with the Hubbard U (+U) correction and hybrid functionals which have been demonstrated to produce accurate energetics and reasonably accurate electronic structures in correlated systems such as TM oxides. We will perform DFT+U total-energy calculations involving Li-O_x insertion and removal from Fe/Mn oxides, which involves significant configurational sampling. An estimated 500 such calculations requiring 100-500 core-hours each are needed. Where feasible, accurate energetics and electronic structures will be obtained from optimal structures using hybrid functionals, which are more computationally expensive than DFT/+U. Approximately 50 such calculations requiring 1000-3000 core-hours each are needed. Ab initio molecular dynamics calculations will be used to extract the radial distribution functions and diffusion coefficients. Approximately 100 such calculations requiring 500-1000 core-hours each are needed. Using the projector-augmented wave method, only valence electrons will be included which reduces computational costs. We will use well-established DFT codes VASP and GPAW, which use a plane wave basis set and real space grids respectively. For large systems such as nanostructures, VASP has been tested on Fusion for computation involving systems with up to 7000 electrons. For routine calculations, hard scaling efficiency of 70%-80% has been demonstrated for 64 to 128 cores compared to 8 cores, thus enabling efficient calculations of large numbers of configurations. Current: undetermined amount Justification: Requested: 150000 A specific reason has been given: The allocation for this project for fiscal year 2011 has been exhausted. Further work is necessary to understand the electrocatalysts before and during operation in Li-oxygen batteries. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System