opt-DDAP reformulates DDAP atomic charge fitting as an automatically differentiable computation graph, replacing the Lagrange-multiplier solver with a pseudo-inverse plus renormalisation step to enable stable optimisation of basis parameters and cutoffs.
Dense periodic solids violate this assumption
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opt-DDAP: Optimisable density-derived atomic point charges via automatic differentiation
opt-DDAP reformulates DDAP atomic charge fitting as an automatically differentiable computation graph, replacing the Lagrange-multiplier solver with a pseudo-inverse plus renormalisation step to enable stable optimisation of basis parameters and cutoffs.