203 citations · 218 across the 5 of their papers we have counts for
3 papers · 1 filter
Coulomb interaction and charge neutrality: Pariser, Parr and Pople Hamiltonian versus the Extended Hubbard Hamiltonian
E. San-Fabián, J. A. Vergés, G. Chiappe +1
The Extended Hubbard Hamiltonian used by the Condensed Matter community is nothing but a simplified version of the Pariser, Parr and Pople Hamiltonian, well established in the Quan…
Analysis of Scanning Tunneling Spectroscopy Experiments from First Principles: the Test Case of C60 Adsorbed on Au(111)
A. J. Perez-Jimenez, J. J. Palacios, E. Louis +2
We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Mic…
A first-principles approach to electrical transport in atomic-scale nanostructures
J. J. Palacios, A. J. Perez-Jimenez, E. Louis +2
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and inte…