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A data-derived approach to initialise densities in DFT

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Standard methods to initialise densities in DFT are based upon non-interacting contributions from atoms that are assumed to be in vacuum. We apply standard techniques from total energy methods to interpolate ground state densities.

By using a non-Bayesian ensemble method to quantify uncertainty, we apply only densities that are likely to be accurate to initialise KS DFT calculations. We show for a specific system, that data-derived over standard initial densities can accelerate convergence to self consistency by up to 67%.

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

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