Hello, A change in allocation has been requested: Requester: wolverto (Chris Wolverton) Project: CEES-II-Wolverton Title: DFT Computation of Hybrid and Li-ion Battery Materials Description: 1. Thermodynamics studies including electronic structure calculations, phase transformation calculations for new Li-ion and hybrid Li-ion/Li-O2 battery chemistries. 2. Kinetics studies including defect formation energy calculations, ab-initio molecular dynamics, nudged elastic band calculations and kinetic Monte Carlo simulations for Li/O transport in hybrid materials including Li-Fe-O and Li-Mn-O. 3. New high-throughput DFT discovery of novel hybrid Metal-ion/Metal-O2 battery chemistries, novel battery anode/cathode materials. 4. Structure predictions of new phases observed in the charging/discharging of transition metal oxides. Computational methods employed will largely be DFT-based, multiprocessor jobs. Current: undetermined amount Justification: Our group has considerable experience with high-throughput DFT computation, and have demonstrated this in the Open Quantum Materials Database (OQMD). OQMD is available online at oqmd.org, and consists of a database of >300,000 DFT calculations of known and hypothetical inorganic materials. Requested: 100000 A specific reason has been given: We have run out of all our CPU hours for this quarter on LCRC, but it is my understanding that we could ask for 100k extra (or more) on Fusion. We currently run jobs on Blues, but I don't mind to switch to another server) for the remainder of this quarter. I am requesting 100k, but we could certainly use more than this, so if 250k is available, that would be most helpful. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System