Cargando…

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

[Image: see text] The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange–correlation hole. These local models are more amenable to the construction of size-...

Descripción completa

Detalles Bibliográficos
Autores principales: Vuckovic, Stefan, Irons, Tom J. P., Savin, Andreas, Teale, Andrew M., Gori-Giorgi, Paola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4910137/
https://www.ncbi.nlm.nih.gov/pubmed/27116427
http://dx.doi.org/10.1021/acs.jctc.6b00177
Descripción
Sumario:[Image: see text] The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange–correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange–correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.