Reparametrization of the Colle–Salvetti formula

Baskerville, Adam L, Targema, Msugh and Cox, Hazel (2022) Reparametrization of the Colle–Salvetti formula. Royal Society Open Science, 9 (1). pp. 1-17. ISSN 2054-5703

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We investigate the Colle–Salvetti (CS) formula, the basis of the Lee, Yang and Parr (LYP) correlation functional used in approximate density functional theory. The CS formula is reparametrized using high-accuracy Hartree–Fock (HF) wavefunctions to determine the accuracy of the formula to calculate anions. Fitting to the hydride ion or the two-electron system just prior to electron detachment at the HF level of theory does not, in general, improve the calculated correlation energies using the parameters derived from the CS/LYP method. An analysis of the CS parameters used in the popular LYP functional demonstrates the ingenuity and perhaps fortuitousness of the original formulation by CS.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
SWORD Depositor: Mx Elements Account
Depositing User: Mx Elements Account
Date Deposited: 06 Jan 2022 09:34
Last Modified: 03 Mar 2022 13:07

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Project NameSussex Project NumberFunderFunder Ref
Fundamental studies of Electron Correlation with applications to DFTG2355EPSRC-ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCILEPSRC Ref: EP/R