Abstract

New generalized gradient approximation (GGA) functionals are reported, using the expansion form of A. D. Becke, J. Chem. Phys. 107, 8554 (1997), with 15 linear parameters. Our original such GGA functional, called HCTH, was determined through a least squares refinement to data of 93 systems. Here, the data are extended to 120 systems and 147 systems, introducing electron and proton affinities, and weakly bound dimers to give the new functionals HCTH/120 and HCTH/147. HCTH/120 has already been shown to give high quality predictions for weakly bound systems. The functionals are applied in a comparative study of the addition reaction of water to formaldehyde and sulfur trioxide, respectively. Furthermore, the performance of the HCTH/120 functional in Car–Parrinello molecular dynamics simulations of liquid water is encouraging.

Keywords

Density functional theoryComputational chemistryStatistical physicsChemistryPhysicsApplied mathematicsMathematics

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Publication Info

Year
2000
Type
article
Volume
112
Issue
4
Pages
1670-1678
Citations
360
Access
Closed

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Cite This

A. Daniel Boese, Nikos L. Doltsinis, Nicholas C. Handy et al. (2000). New generalized gradient approximation functionals. The Journal of Chemical Physics , 112 (4) , 1670-1678. https://doi.org/10.1063/1.480732

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DOI
10.1063/1.480732