Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals

Technical Report · Fri Sep 01 00:00:00 EDT 2017

DOI:https://doi.org/10.2172/1483985· OSTI ID:1483985

Gordon, Mark S. ^[1]; Pruitt, Spencer R. ^[2]; Leang, Sarom S. ^[1]; Fletcher, Graham ^[3]; Alexeev, Yuri ^[3]

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1. Iowa State Univ., Ames, IA (United States)
2. Worcester Polytechnic Institute, Worcester, MA (United States)
3. Argonne National Lab. (ANL), Argonne, IL (United States)

For code optimizations on Theta, graphene sheet systems were used for benchmarking purposes. Graphene sheets are of interest to researchers in the area of microlubricants. The proposed scientific applications for this project were not achievable with the support awarded for this project. The performance improvements on Theta reported in this work will directly support the scientific applications described in our recently submitted 2018 INCITE proposal.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1483985
• Report Number(s): ANL/ALCF/ESP-17/6; 142240
• Country of Publication: United States
• Language: English

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