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


Autoria(s): ODASHIMA, Mariana M.; CAPELLE, Klaus
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

19/04/2012

19/04/2012

2009

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

http://dx.doi.org/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