期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 16, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3655357
关键词
electron correlations; electronic structure; exchange interactions (electron); gold; graphite; interface states; organic compounds; photoemission; renormalisation
资金
- US-Israel Binational Science Foundation
- Israel Science Foundation
- Lise Meitner-Minerva Center for Computational Quantum Chemistry
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE) [DEAC02-05CH11231]
- NSERC
Hybrid functionals often exhibit a marked improvement over semi-local functionals in the description of the electronic structure of organic materials. Because short-range hybrid functionals, notably the Heyd-Scuseria-Ernzerhof (HSE) functional, can also describe the electronic structure of metals reasonably well, it is interesting to examine to which extent they can correctly describe the electronic structure at metal-organic interfaces. Here, we address this question by comparing HSE calculations with many-body perturbation theory calculations in the GW approximation, or with experimental photoemission data, for two prototypical systems: benzene on graphite and benzene diamine on gold. For both cases, we find that while HSE yields results that are somewhat closer to experiment than those of semi-local functionals, the HSE prediction is still lacking quantitatively by similar to 1 eV. We show that this quantitative failure arises because HSE does not correctly capture the fundamental gap of the organic or its renormalization by the metal. These discrepancies are traced back to missing long-range exchange and correlation components, an explanation which applies to any conventional or short-range hybrid functional. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3655357]
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