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Accelerating large DFT calculations using auxiliary density functionals

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As more powerful computers become available, the size of system amenable to DFT simulation has increased considerably; unfortunately the iterative methods employed by many DFT programs converge poorly for large simulation systems. The aim of this work is to use auxiliary density functionals to address the root cause of these convergence problems, and enable fast, stable calculations even for large simulation systems.

This talk is part of the Electronic Structure Discussion Group series.

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