Reference : Describing both dispersion interactions and electronic structure using density functi...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25895
Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers
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Marom, N. [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Scheffler, M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Kronik, L. [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel]
2010
Journal of Chemical Theory and Computation
6
1
81-90
Yes
International
15499618
[en] Noncovalent interactions, of which London dispersion is an important special case, are essential to many fields of chemistry. However, treatment of London dispersion is inherently outside the reach of (semi)local approximations to the exchange-correlation functional as well as of conventional hybrid density functionals based on semilocal correlation. Here, we offer an approach that provides a treatment of both dispersive interactions and the electronic structure within a computationally tractable scheme. The approach is based on adding the leading interatomic London dispersion term via pairwise ion-ion interactions to a suitably chosen nonempirical hybrid functional, with the dispersion coefficients and van der Waals radii determined from first-principles using the recently proposed "TS-vdW" scheme (Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 073005). This is demonstrated via the important special case of weakly bound metal-phthalocyanine dimers. The performance of our approach is additionally compared to that of the semiempirical M06 functional. We find that both the PBE-hybrid+vdW functional and the M06 functional predict the electronic structure and the equilibrium geometry well, but with significant differences in the binding energy and in their asymptotic behavior. Copyright © 2010 American Chemical Society.
http://hdl.handle.net/10993/25895
10.1021/ct900410j

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