Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Zapol Project Name: compnano Division: MSD Project title: Computational Nanoscience Associated funding: BES-DOE Other Systems: Science: Electronic structure calculations of chemical reactivity of nanomaterials is a complex problem involving large scale computations. It is important in catalysis, nanocrystalline materials, bio-inorganic interfaces, energy transfer and conversion, etc. Typically, explicit treatment of hundreds to thousands of atoms is required for accurate results on reaction energetics, structures of transition states and reaction mechanisms. Project 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. Good scalability of the codes in 16 to 256 PE range makes Fusion an ideal match to our needs. We will continue our studies of chemical reactivity on the surfaces and interfaces of nanomaterials in FY12. 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 will continue work on computational screening of dopants in oxide-based materials for light to energy conversion that resulted in useful predictions for surface modification. We plan to extend these studies to reaction pathways from partially reduced products such as formaldehyde to useful hydrocarbons. 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. Here we will build on our last year work for supported subnanomet er clusters. 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. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 640000 Q1: 160000 Q2: 160000 Q3: 160000 Q4: 160000 Justification: The codes that we will use have been benchmarked on fusion and have shown excellent scalability for the number of processors used. 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, to perform calculations on DOE-funded projects. Thank You, The LCRC Accounts System