71 citations · 435 across the 17 of their papers we have counts for
4 papers · 2 filters
Differentiable but exact formulation of density-functional theory
Simen Kvaal, Ulf Ekström, Andrew M. Teale +1
The universal density functional of density-functional theory is a complicated and ill-behaved function of the density-in particular, is not differentiable, making many for…
A Density Difference Based Analysis of Orbital--Dependent Exchange--Correlation Functionals
I. Grabowski, A. M. Teale, E. Fabiano +3
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small…
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
Alexandrina Stoyanova, Andrew M. Teale, Julien Toulouse +2
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration ra…
Analysis of double hybrid density-functionals along the adiabatic connection
Yann Cornaton, Odile Franck, Andrew M. Teale +1
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic…