@article{b12f33f8504a47b380bc81810e525243,
title = "Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional",
abstract = "We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (α) included in the hybrid functional and the range-separation parameter (γ), with two strategies employed for finding the optimal γ for each α. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GW calculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned γ, determined for the optimal value of α = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.",
author = "Brumboiu, {Iulia Emilia} and Georgia Prokopiou and Leeor Kronik and Barbara Brena",
note = "Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish Research Council [2014-3776]The computations were performed at NSC and HPC2N on resources provided by the Swedish National Infrastructure for Computing (SNIC) and at the Computer Farm of the Faculty of Chemistry, Weizmann Institute of Science. We acknowledge the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020) and the Swedish Research Council (Grant No. 2014-3776). I.E.B. is grateful to Dr. Johann Luder for all the help with the OT-RSH calculations. The authors wish to thank Dr. David Egger for insightful discussions on the topic of the OT-RSH functionals. The computations were performed at NSC and HPC2N on resources provided by the Swedish National Infrastructure for Computing (SNIC) and at the Computer Farm of the Faculty of Chemistry, Weizmann Institute of Science. We acknowledge the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020) and the Swedish Research Council (Grant No. 2014-3776). I.E.B. is grateful to Dr. Johann Luder for all the help with the OT-RSH calculations. The authors wish to thank Dr. David Egger for insightful discussions on the topic of the OT-RSH functionals.",
year = "2017",
month = jul,
day = "28",
doi = "10.1063/1.4993623",
language = "الإنجليزيّة",
volume = "147",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "4",
}