Article (Scientific journals)
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
Tkatchenko, Alexandre; Scheffler, M.
2009In Physical Review Letters, 102 (7)
Peer reviewed
 

Files


Full Text
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data .pdf
Publisher postprint (364.85 kB)
Download

All documents in ORBilu are protected by a user license.

Send to



Details



Keywords :
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
Abstract :
[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.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-61349180195
Author, co-author :
Tkatchenko, Alexandre ;  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
External co-authors :
yes
Title :
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
Publication date :
2009
Journal title :
Physical Review Letters
ISSN :
0031-9007
Volume :
102
Issue :
7
Peer reviewed :
Peer reviewed
Available on ORBilu :
since 09 March 2016

Statistics


Number of views
137 (4 by Unilu)
Number of downloads
159 (1 by Unilu)

Scopus citations®
 
4676
Scopus citations®
without self-citations
4517
WoS citations
 
4620

Bibliography


Similar publications



Contact ORBilu