Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spacial integral. We factorize the integration kernel and use fast Fourier transforms to evaluate the selfconsistent potential, total energy, …