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Manual Pseudopotentials and orbitals Examples

 

4.5.2 DFT + dispersion calculations

 

LDA and GGAs cannot describe van der Waals (vdW) interactions in a physically correct way. In order to describe materials where vdW interactions are important, one needs to go beyond LDA and GGAs. To this end, one simple and popular approach is to add a Lennard-Jones type term in terms of atom-based pairwise C6/R^6 summations to the existing GGA functionals.
There are different ways to do this. Currently ABACUS provides the Grimme DFT-D2 method[6] to describe van der Waals interactions.
To run a DFT-D2 calculation, add the following keyword to the INPUT file

 

vdwD2 1

 

When set to 1, ABACUS calculates total energies and forces with DFT-D2 correction, otherwise the corrections are not included. For more parameters please see Appendix 5.1.

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