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Tokár K, Derian R, Mitas L, et al. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study. J Chem Phys. 2016;144(6):064303doi: 10.1063/1.4941085.
Tokár, K., Derian, R., Mitas, L., & Štich, I. (2016). Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study. The Journal of chemical physics, 144(6), 064303. https://doi.org/10.1063/1.4941085
Tokár, K, et al. "Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study." The Journal of chemical physics vol. 144,6 (2016): 064303. doi: https://doi.org/10.1063/1.4941085
Tokár K, Derian R, Mitas L, Štich I. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study. J Chem Phys. 2016 Feb 14;144(6):064303. doi: 10.1063/1.4941085. PMID: 26874484.
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J Chem Phys. 2016 Feb 14;144(6):064303. doi: 10.1063/1.4941085.

Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.

The Journal of chemical physics

K Tokár, R Derian, L Mitas, I Štich

Affiliations

  1. Institute of Physics, CCMS, Slovak Academy of Sciences, 84511 Bratislava, Slovakia.
  2. Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA.

PMID: 26874484 DOI: 10.1063/1.4941085

Abstract

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

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