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FeOs - A Framework for Equations of State and Classical Density Functional Theory
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Second order DFT solver #63

Closed prehner closed 1 year ago

prehner commented 2 years ago

This paper describes a matrix-free Newton algorithm for DFT. The action of the Jacobian on the solution is calculated efficiently using FFT. This can be combined with a linear solver like GMRES that requires only the product of the Jacobian with the current x value.

Convergence could be improved, but as of right now it looks like we would need to implement the GMRES algorithm ourselves.