Reference : Accurate molecular van der Waals interactions from ground-state electron density and ...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25397
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
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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]
2009
Physical Review Letters
102
7
Yes (verified by ORBilu)
International
00319007
[en] Atoms ; Carrier concentration ; Electron density measurement ; Electronic structure ; Electrons ; Van der Waals forces ; Atom in a molecules ; Bonding environments ; Correction methods ; Damping functions ; Density-functional theory calculations ; Electron densities ; Electronic structure calculations ; Exchange-correlation functional ; Experimental values ; Free atoms ; Ground-state electrons ; Mean absolute errors ; Mean fields ; Parameter-free methods ; Reference datum ; Van der waals interactions ; Van der Waals radius ; Density functional theory
[en] We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of interatomic C6 coefficients, derived from the electron density of a molecule or solid and accurate reference data for the free atoms. The mean absolute error in the C6 coefficients is 5.5% when compared to accurate experimental values for 1225 intermolecular pairs, irrespective of the employed exchange-correlation functional. We show that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule. Finally, we analyze the van der Waals radii and the damping function in the C6R-6 correction method for density-functional theory calculations. © 2009 The American Physical Society.
http://hdl.handle.net/10993/25397
10.1103/PhysRevLett.102.073005

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