On Thursday I gave a brief talk in our weekly ACED differentiate group meeting about initial guess methods for starting self-consistent field calculations in methods such as density-functional theory. For preparing the talk I did a little digging into both the standard approaches used by many molecular and solid-state codes and did a literature review of some recent ideas motivated from reduced-order modelling or data science. The slides of my talk (which include most references I found) are attached below.

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Thoughts on initial guess methods for DFT (Slides) |