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Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound

By Mariana M. ODASHIMA and Klaus CAPELLE

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 nonempirical 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.FAPESPCNP

Topics: density functional theory, electron correlations, QUANTUM MONTE-CARLO, STATE CORRELATION ENERGIES, DENSITY FUNCTIONALS, EXACT-EXCHANGE, WAVE-FUNCTIONS, ATOMIC IONS, APPROXIMATION, MOLECULES, THERMOCHEMISTRY, ACCURATE, Optics, Physics, Atomic, Molecular & Chemical
Publisher: AMER PHYSICAL SOC
Year: 2009
DOI identifier: 10.1103/PhysRevA.79.062515
OAI identifier: oai:www.producao.usp.br:BDPI/16579
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