Tightened Lieb−Oxford Bound for Systems of Fixed Particle Number

Autor:	Klaus Capelle, Mariana M. Odashima, S. B. Trickey
Rok vydání:	2009
Předmět:	Physics Bond length Constraint (information theory) Particle number SIMETRIA (FÍSICA DE PARTÍCULAS) Quantum mechanics Physics::Atomic and Molecular Clusters Electron Physical and Theoretical Chemistry Constant (mathematics) Physics::History of Physics Computer Science Applications
Zdroj:	Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP
ISSN:	1549-9626 1549-9618
DOI:	10.1021/ct8005634
Popis:	The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal and electron number-dependent form. The test functional is PBE. Regarding both atomization energies (slightly worsened) and bond lengths (slightly improved), we find the PBE functional to be remarkably insensitive to the value of the Lieb-Oxford bound. This both rationalizes the use of the original Lieb-Oxford constant in PBE and suggests that enhancement factors more sensitive to sharpened constraints await discovery.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71a04109041d326ce59e101db48aba35 https://doi.org/10.1021/ct8005634 Zobrazit plný text záznamu