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Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

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Ferri,  Nicola
Theory, Fritz Haber Institute, Max Planck Society;

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Ambrosetti,  Alberto
Theory, Fritz Haber Institute, Max Planck Society;

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Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Ferri, N., DiStasio, R. A., Ambrosetti, A., Car, R., & Tkatchenko, A. (2015). Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. Physical Review Letters, 114(17): 176802. doi:10.1103/PhysRevLett.114.176802.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-AC1B-1
Abstract
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)]. Not surprisingly, vdW self-consistency leads to tiny modifications of the structure, stability, and electronic properties of molecular dimers and crystals. However, unexpectedly large effects were found in the binding energies, distances and electrostatic moments of highly polarizable alkali metal dimers. Most importantly, vdW interactions induced complex and sizable electronic charge redistribution in the vicinity of metallic surfaces and at organic/metal interfaces. As a result, a substantial influence on the computed workfunctions was found, revealing a non-trivial connection between electrostatics and long-range electron correlation effects.