Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
19/04/2012
19/04/2012
2009
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Resumo |
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. FAPESP CNPq |
Identificador |
PHYSICAL REVIEW A, v.79, n.6, 2009 1050-2947 http://producao.usp.br/handle/BDPI/16579 10.1103/PhysRevA.79.062515 |
Idioma(s) |
eng |
Publicador |
AMER PHYSICAL SOC |
Relação |
Physical Review A |
Direitos |
restrictedAccess Copyright AMER PHYSICAL SOC |
Palavras-Chave | #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 |
Tipo |
article original article publishedVersion |