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EFRC - Center for Defect Physics in Structural Materials

Modeling

This project will help incorporate our new, efficient, order-N (where N is the number of scattering sites in a defected crystal) method for solving the Poisson’s equation for site-centered electronic-structure method used within the center (i.e., the LSMS code) for critical simulations. The method will be extended in collaboration to develop capabilities for relaxation by atomic forces within this new formulation for full quantum simulation of large-scale defected systems.

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences. The Energy Frontier Research Center is funded through the US DOE Oak Ridge National Laboratory.

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