Physics – Condensed Matter – Materials Science
Scientific paper
2009-03-25
Phys. Rev. A 79, p. 062515 (2009)
Physics
Condensed Matter
Materials Science
v2: Major revison. Added information on relation to the gradient expansion and to local hybrids, improved discussion of size c
Scientific paper
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.
Capelle Klaus
Odashima Mariana M.
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