Van der Waals Interactions in DFT Made Easy by Wannier Functions
Van der Waals Interactions in DFT Made Easy by Wannier Functions
Ubiquitous van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the density functional theory (DFT). However, the commonly used DFT functionals fail to capture the essence of van der Waals effects. Most attempts to …