Non-empirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
arXiv:0903.4330 · doi:10.1103/PhysRevA.79.062515
Abstract
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation leads to an alternative point of view on popular hybrid functionals, providing a rationale for why they work and how they can be constructed. A similar representation of the exact correlation functional allows to construct fully non-empirical hyper-generalized-gradient approximations (HGGAs), radically departing from established paradigms of functional construction. Numerical tests of these HGGAs for atomic and molecular correlation energies and molecular atomization energies show that even simple HGGAs match or outperform state-of-the-art correlation functionals currently used in solid-state physics and quantum chemistry.
v2: Major revison. Added information on relation to the gradient expansion and to local hybrids, improved discussion of size consistency and of performance relative to other functionals
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Cited by in corpus (6)
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- The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives
- Strictly correlated uniform electron droplets
- Challenging the Lieb-Oxford Bound in a systematic way
- Global hybrids from the semiclassical atom theory satisfying the local density linear response
- One-Dimensional Lieb-Oxford Bounds