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Benchmark Many-Body GW and Bethe-Salpeter calculations for small transition-metal molecules

Authors: S. Körbel, P. Boulanger, I. Duchemin, X. Blase, M.A.L. Marques, and S. Botti

Ref.: J. Chem. Theory Comput. 10, 3934-3943 (2014)

Abstract: We study the electronic and optical properties of 39 small molecules containing transition-metal atoms and 7 others related to quantum-dots for photovoltaics. We explore in particular the merits of the many-body GW formalism, as compared to the DeltaSCF approach within density functional theory, in the description of the ionization energy and electronic affinity. Mean average errors of 0.2-0.3 eV with respect to experiment are found when using the PBE0 functional for DeltaSCF and as a starting point for GW. The effect of partial self-consistency at the GW level is explored. Further, for optical excitations, the Bethe-Salpeter formalism is found to offer similar accuracy as time-dependent DFT-based methods with the hybrid PBE0 functional, with mean average discrepancies of about 0.3 eV and 0.2 eV, respectively, as compared to available experimental data. Our calculations validate the accuracy of the parameter-free GW and Bethe-Salpeter formalisms for this class of systems, opening the way to the study of large clusters containing transition-metal atoms of interest for photovoltaic applications.

Citations: 74 (Google scholar)

DOI: 10.1021/ct5003658

URL: pubs.acs.org

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Bibtex:

@article{K_rbel_2014,
	doi = {10.1021/ct5003658},
	url = {https://doi.org/10.1021%2Fct5003658},
	year = 2014,
	month = {aug},
	publisher = {American Chemical Society ({ACS})},
	volume = {10},
	number = {9},
	pages = {3934--3943},
	author = {Sabine Körbel and Paul Boulanger and Ivan Duchemin and Xavier Blase and Miguel A. L. Marques and Silvana Botti},
	title = {Benchmark Many-Body {GW} and Bethe{\textendash}Salpeter Calculations for Small Transition Metal Molecules},
	journal = {Journal of Chemical Theory and Computation}
}