2022_rsos.CSreparametrization.pdf (1.35 MB)
Reparametrization of the Colle–Salvetti formula
journal contribution
posted on 2023-06-10, 02:13 authored by Adam Baskerville, Msugh Targema, Hazel CoxHazel CoxWe 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 ScienceISSN
2054-5703Publisher
The Royal SocietyExternal DOI
Issue
1Volume
9Page range
1-17Department affiliated with
- Chemistry Publications
Full text available
- Yes
Peer reviewed?
- Yes
Legacy Posted Date
2022-01-06First Open Access (FOA) Date
2022-01-06First Compliant Deposit (FCD) Date
2022-01-05Usage metrics
Categories
No categories selectedKeywords
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC