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Adjoint Sensitivity Method for Kohn-Sham Equations

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

Abstract

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.

Keywords

DFT
Differentiable Programming

Supplementary weblinks

Title
Description
Actions
Title
Prototype of RKS-LDA adjoint sensitivity method
Description
Jupyter notebook containing adjoint sensitivity method prototype for RKS-LDA calculations.
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Version History

Mar 30, 2023 Version 2

Version Notes

Implementation details of the prototype have been added, as well as a comparison of the computational costs of the prototype with the automatic differentiation approach.

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-jp112-v2
D O I: 10.26434/chemrxiv-2023-jp112-v2 [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) declare that they have sought and gained approval from the relevant ethics committee/IRB for this research and its publication.

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