128 citations · 1.2k across the 43 of their papers we have counts for
4 papers · 1 filter
Atomic correlation energies and the generalized gradient approximation
Kieron Burke, Antonio Cancio, Tim Gould +1
Careful extrapolation of atomic correlation energies suggests that tends to as tends to infinity, where is the atomic number, is known, and …
Kohn-Sham potentials in exact density-functional theory at non-integer electron numbers
Tim Gould, Julien Toulouse
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C an…
A comment on "Interlayer interactions in graphites" [Chen et al., Sci. Rep. 3, 3046 (2013)]
Tim Gould, Tomas Bucko, Sebastien Lebegue
Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der…
Strong correlation and charge localisation in Kohn-Sham theories with fractional orbital occupations
Maria Hellgren, Tim Gould
We study static correlation and delocalisation errors and show that even methods with good energies can yield significant delocalization errors that affect the density, leading to…