Dear all I have used first principles methods to investigate adsorption of small molecules (CO,O2,NO,NO2) on graphene decorated with Li..How dipole correction should be considered to correctly compute charge transfer. My question is how to include dipole correction in fdf file for computing charge transfer.
What are different options to include vdW interactions in SIESTA, either in an empirical way or with the help of (several) vdW-DFT functionals. Kindly help Regards Gagan
