All Outputs (2)

Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection (2016)
Journal Article
Vuckovic, S., Irons, T. J., Savin, A., Teale, A. M., & Gori-Giorgi, P. (2016). Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection. Journal of Chemical Theory and Computation, 12(6), 2598-2610. https://doi.org/10.1021/acs.jctc.6b00177

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 amena... Read More about Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection.

Electron localisation function in current-density-functional theory (2016)
Journal Article
Furness, J. W., Ekström, U., Helgaker, T., & Teale, A. M. (2016). Electron localisation function in current-density-functional theory. Molecular Physics, 114(7-8), 1415-1422. https://doi.org/10.1080/00268976.2015.1133859

We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range... Read More about Electron localisation function in current-density-functional theory.