Hello, A change in allocation has been requested: Requester: zapol (Peter Zapol) Project: compnano Title: Computational Nanoscience Description: Computational studies aimed at materials by design will be performed using molecular orbital theory, density functional and molecular dynamics methods as implemented in Gaussian09, VASP, and NWChem computer codes. We have successfully performed NWChem, G09 and VASP calculations on Fusion last year. G09 scales well up to 16 processors. VASP shows good scalability from 16 to 256 PEs as well as NWChem which is highly suitable for massively parallel computations. We will also investigate how other codes scale on Fusion and benchmark performance. We will continue our studies of chemical reactivity on the surfaces and interfaces of nanomaterials in FY11. In particular, we will perform DFT calculations coupled to thermodynatic treatments to investigate properties of nanoparticles as a function of their size and shape for metals and metal oxides. We have performed work on computational screening of oxide-based materials for light to energy conversion that resulted in useful predictions for surface modification. We plan to extend these studies to doping with light elements for oxide band gap engineering and transition metals for modifications of catalytic properties. We will extend these studies to different size and shape of oxide particles. In addition, we will work on carbon nanomaterials using them both as support for heterophase nanostructures with novel chemical properties to investigate their potential for electrochemical applications in energy conversion and storage. A typical Gaussian calculation will take for 4 to 16 nodes anywhere from 1-2 hours to several days. VASP and NWChem calculations may involve 16 to 256 nodes and up to several days depending upon the size of the problem. This project will involve 5-7 members of the Molecular Materials Group. Current: undetermined amount Justification: The allocation is used by several postdoctoral and staff scientists to perform calculations on DOE-funded projects. From previous year's experience, we have used efficiently a large allocation, about a third of time for Gaussian and NWChem, and the rest for VASP calculations. Requested: 400000 A specific reason has been given: We have added more postdocs and utilization is higher This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System