| Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems |
| - |
| 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] |
| 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 |
