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.. _vdwcorrection:
========================
van der Waals correction
========================
A correction on top of the PBE functional has been proposed
by Tkatchenko and Scheffler [#TS09]_. While nearly all parameters
are obtained from ab-initio calculations, the method requires
nearly no additional computational cost and performs very well:
============== === ===== ====== ======= ==== =========
. PBE TPSS vdW-DF vdW-DF2 TS09 Grimme D4
============== === ===== ====== ======= ==== =========
Mean deviation 115 154 76 48 15 14
RMS deviation 108 128 60 42 14 14
============== === ===== ====== ======= ==== =========
Error in energies compared to CCSD results of the S26 test set.
All values in meV.
GPAW calculations were done with h=0.18 and at least 4 A vacuum.
The TS09 results are in good agreement to the results obtained with
the FHI-aims code [#Hanke11jcc]_. Grimme D4 is available
at github_.
Calculating the S26 test set
============================
As an example of the usage, here the S26 (S22 plus 4 other pairs)
test set is calculated:
.. literalinclude:: s22_test.py
.. [#TS09] Tkatchenko and Scheffler Phys. Rev. Lett. 102 (2009) 073005
.. [#Hanke11jcc] Felix Hanke J. Comp. Chem. 32 (2011) 1424
.. _github: https://github.com/dftd4/dftd4
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