University of Sussex
Browse
2022_rsos.CSreparametrization.pdf (1.35 MB)

Reparametrization of the Colle–Salvetti formula

Download (1.35 MB)
journal contribution
posted on 2023-06-10, 02:13 authored by Adam Baskerville, Msugh Targema, Hazel CoxHazel Cox
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.

Funding

Fundamental studies of Electron Correlation with applications to DFT; G2355; EPSRC-ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL; EPSRC Ref: EP/R

History

Publication status

  • Published

File Version

  • Published version

Journal

Royal Society Open Science

ISSN

2054-5703

Publisher

The Royal Society

Issue

1

Volume

9

Page range

1-17

Department affiliated with

  • Chemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2022-01-06

First Open Access (FOA) Date

2022-01-06

First Compliant Deposit (FCD) Date

2022-01-05

Usage metrics

    University of Sussex (Publications)

    Categories

    No categories selected

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC