Accurate ground-state energies of solids and molecules from time-dependent density-functional theory

  • Olsen T
  • Thygesen K
  • 39

    Readers

    Mendeley users who have this article in their library.
  • 23

    Citations

    Citations of this article.

Abstract

We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent density- functional theory. The key ingredient is a renormalization scheme, which eliminates the divergence of the correlation hole characteristic of any local kernel. This new class of renormalized kernels gives a significantly better description of the short-range correlations in covalent bonds compared to the random phase approximation (RPA) and yields a fourfold improvement of RPA binding energies in both molecules and solids.We also consider examples of barrier heights in chemical reactions, molecular adsorption, and graphene interacting with metal surfaces, which are three examples where the RPA has been successful. In these cases, the renormalized kernel provides results that are of equal quality or even slightly better than the RPA, with a similar computational cost.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free