Reference : Popular Kohn-Sham density functionals strongly overestimate many-body interactions in...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25395
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
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Tkatchenko, Alexandre mailto [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]
2008
Physical Review B - Condensed Matter and Materials Physics
78
4
Yes (verified by ORBilu)
International
10980121
[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.
http://hdl.handle.net/10993/25395
10.1103/PhysRevB.78.045116

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