203 citations · 218 across the 5 of their papers we have counts for
5 papers
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…
Magnetic molecules created by hydrogenation of Polycyclic Aromatic Hydrocarbons
J. A. Verges, G. Chiappe, E. Louis +2
Present routes to produce magnetic organic-based materials adopt a common strategy: the use of magnetic species (atoms, polyradicals, etc.) as building blocks. We explore an altern…
Implementing the Keldysh formalism into the ab initio Gaussian Embedded Cluster Method for the calculation of quantum transport
E. Louis, J. A. Verges, J. J. Palacios +2
We discuss the key steps that have to be followed to calculate quantum transport out of equilibrium by means of the {\it ab initio} Gaussian Embedded Cluster Method recently develo…
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…