Li intercalation in graphite: A van der Waals density-functional study

Li intercalation in graphite: A van der Waals density-functional study

Van der Waals density functional study of the energetics of alkali metal intercalation in graphite

We report on the energetics of intercalation of lithium, sodium and potassium in graphite by density functional theory using recently developed van der Waals (vdW) density functionals. First stage intercalation compounds are well described by conventional functionals like GGA, but van der Waals functionals are crucial for higher stage intercalation compounds and graphite, where van der Waals in...

Vanadium pentoxide (V2O5): A van der Waals density functional study

Density Functional Theory (DFT) is one of the most reliable and widespread methods for the study of structure and electronic properties of materials through computers. The theory is exact in principle but for practical purposes an approximation for the exchange-correlation energy a small but crucial part of the total energy must be used. The most widely used approximations go under the name of ...

van der Waals interactions in density-functional theory.

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being no longer restricted to the case of w...

van der Waals forces in density functional theory :

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to i...