Article (Scientific journals)
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
Tkatchenko, Alexandre; Von Lilienfeld, O. A.
2008In Physical Review. B, Condensed Matter and Materials Physics, 78 (4)
Peer reviewed
 

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Abstract :
[en] We find spuriously large repulsive many-body contributions to binding energies of rare gas systems for the first three rungs of "Jacob's Ladder" within Kohn-Sham density functional theory. While the description of van der Waals dimers is consistently improved by the pairwise London C6 / R6 correction, inclusion of a corresponding three-body Axilrod-Teller C9 / R9 term only increases the repulsive error. Our conclusions based on extensive solid state and molecular electronic structure calculations are particularly relevant for condensed phase van der Waals systems. © 2008 The American Physical Society.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-48449090171
Author, co-author :
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany
Von Lilienfeld, O. A.;  Multiscale Dynamic Materials Modeling Department, Sandia National Laboratories, Albuquerque, NM 87185-1322, United States
External co-authors :
yes
Title :
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
Publication date :
2008
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
Volume :
78
Issue :
4
Peer reviewed :
Peer reviewed
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