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Implement a less computationally demanding version of LYP #53

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PabloAMC opened this issue Sep 13, 2023 · 1 comment

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PabloAMC commented Sep 13, 2023 •

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Right now GradDDFT implements the original expression for the LYP functional, eq 22 in

Lee, Yang & Parr
C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785)

but there is a more computationally efficient one, eq 2 in

B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3)

This is low priority however.

Contributor

jackbaker1001 commented Dec 7, 2023

This comes for free if we figure out #66

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