Adjoint Sensitivity Method for Kohn-Sham Equations

30 March 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


We study the discrete adjoint to Roothan equations and develop a fast approach to calculate the total derivative of KS-DFT electronic energy with respect to parameters of exchange-correlation functional, proving it both theoretically and computationally correct.


Differentiable Programming

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