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arXiv · 1202.4723

Interaction of copernicium with gold: Assessment of applicability of simple density functional theories

Andréi V. Zaitsevskii·Anatoly V. Titov
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Abstract

Interactions of Cn (element 112) atoms with small Au clusters are studied using accurate ab initio scalar relativistic coupled cluster method for correlation treatment and two-component relativistic density functional theory (RDFT) to account for spin-dependent relativistic effect. The results demonstrate the failure of RDFT with simple generalized-gradient and hybrid functionals in describing Cn--Au bonds in complex systems.

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Andréi V. Zaitsevskii, Anatoly V. Titov. 2012-02-21. Interaction of copernicium with gold: Assessment of applicability of simple density functional theories. https://arxiv.org/abs/1202.4723

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