Abstract
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.
| Original language | English |
|---|---|
| Article number | 424218 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 24 |
| Issue number | 42 |
| DOIs | |
| Publication status | Published - 24 Oct 2012 |
| Externally published | Yes |
OECD Field of Science
- 1.3 Physical Sciences
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