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arXiv · 1711.10948

Electron affinities of water clusters from density-functional and many-body-perturbation theory

Alex P. Gaiduk·Francesco Paesani·Giulia Galli
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Abstract

In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and water hexamer isomers. We show that many-body perturbation theory in the G$_0$W$_0$ approximation starting with the dielectric-dependent hybrid functionals predicts electron affinities of clusters within 0.1 eV of the coupled-cluster results with single, double, and perturbative triple excitations.

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Alex P. Gaiduk, Francesco Paesani, Giulia Galli. 2017-11-29. Electron affinities of water clusters from density-functional and many-body-perturbation theory. https://arxiv.org/abs/1711.10948

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