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http://hdl.handle.net/2445/121631
Title: | Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case |
Author: | Pueyo Bellafont, Noèlia Bagus, Paul S. Sousa Romero, Carmen Illas i Riera, Francesc |
Keywords: | Teoria del funcional de densitat Química de superfícies Density functionals Surface chemistry |
Issue Date: | Jun-2017 |
Publisher: | American Institute of Physics |
Abstract: | We use a total energy difference approach to explore the ability of various density functional theory based methods in accounting for the differential effect of static electron correlation on the C(1s) and O(1s) core level binding energies (BEs) of the CO molecule. In particular, we focus on the magnitude of the errors of the computed C(1s) and O(1s) BEs and on their relative difference as compared to experiment and to previous results from explicitly correlated wave functions. Results show that the different exchange-correlation functionals studied here behave rather erratically and a considerable number of them lead to large errors in the BEs and/or the BE shifts. Nevertheless, the TPSS functional, its TPSSm and RevTPSS derivations, and its corresponding hybrid counterpart, TPSSh, perform better than average and provide BEs and BE shifts in good agreement with experiment. |
Note: | Reproducció del document publicat a: https://doi.org/10.1063/1.4991833 |
It is part of: | Journal of Chemical Physics, 2017, vol. 147, num. 2, p. 024106-1-024106-7 |
URI: | http://hdl.handle.net/2445/121631 |
Related resource: | https://doi.org/10.1063/1.4991833 |
ISSN: | 0021-9606 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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