Supercomputing and Computation

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Materials


Oak Ridge National Laboratory (ORNL) in cooperation with the U.S. Department of Energy conducts a broad range of theoretical and computational research in materials sciences. This work is tightly integrated with experimental programs and is committed to making effective use of modern theory and advanced computation to progress core science and technology. Efforts include a full range of theory activities, ranging from basic science aimed at providing the fundamental understanding and basis for long term solutions to our energy problems, to near term work addressing our nation's most pressing energy and security needs.

Related Projects

1-2 of 2 Results
 

Computational Nanoscience Endstation (CNE)
— DCA++, DMRG++, and QMC are among a suite of codes and simulation capabilities that comprise the computational nanoscience end-station (CNE) developed in collaboration between CNMS and CSMD. In analogy to experimental end-stations at large experimental facilities, the CNE provides users with the leading edge scientific instrumentation (i.e.

QMCPACK
— This project uses ab-initio many-body electronic structure calculations to unravel outstanding problems in the prediction of materials properties of interest to DOE. In particular, we are developing an understanding of metal oxides that have wide application including energy storage, catalysis, and energy production, and metals that are widely used as structural materials.

 
 
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