104 citations · 1.3k across the 61 of their papers we have counts for
5 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 …
Charge separation dynamics and opto-electronic properties of a diaminoterephthalate- C 60 diad
Stefano Pittalis, Alain Delgado, Jörg Robin +3
A novel diad composed of a diaminoterephthalate scaffold, covalently linked to a Fullerene derivative, is explored as a nanosized charge separation unit powered by solar energy. It…
Spin entanglement in atoms and molecules
S. Pittalis, F. Troiani, C. A. Rozzi +1
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglem…
Almost Exact Exchange At Almost No Cost
Peter Elliott, Attila Cangi, Stefano Pittalis +2
A recently developed semiclassical approximation to exchange in one dimension is shown to be almost exact, with essentially no computational cost. The variational stability of this…
Construction of the B88 exchange-energy functional in two dimensions
J. G. Vilhena, E. Rasanen, M. A. L. Marques +1
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small…