Abstract
Density-functional exchange–correlation approximations depending on spin densities and their gradients have proven remarkably accurate in recent thermochemical tests [e.g., A. D. Becke, J. Chem. Phys. 107, 8554 (1997)]. With the inherent limitations of first-order gradient corrections now in sight, however, we investigate here a class of inhomogeneity corrections based on a new second-order gradient parameter. The new parameter is logically motivated by previous work on Taylor expanded exchange hole densities, and generates exchange–correlation functionals more accurate than those containing first-order gradients only.
Keywords
Density functional theoryStatistical physicsWork (physics)PhysicsDensity gradientTaylor seriesOrder (exchange)Class (philosophy)Spin densityMathematicsQuantum mechanicsMathematical analysisCondensed matter physicsComputer science
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Publication Info
- Year
- 1998
- Type
- article
- Volume
- 109
- Issue
- 6
- Pages
- 2092-2098
- Citations
- 333
- Access
- Closed
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Cite This
Axel D. Becke
(1998).
A new inhomogeneity parameter in density-functional theory.
The Journal of Chemical Physics
, 109
(6)
, 2092-2098.
https://doi.org/10.1063/1.476722
Identifiers
- DOI
- 10.1063/1.476722