203 citations · 602 across the 8 of their papers we have counts for
8 papers
RPA, an accurate and fast method for the computation of static non-linear optical properties
Pau Besalú-Sala, Fabien Bruneval, Ángel José Pérez-Jiménez +2
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The…
Ballistic resistivity in aluminum nanocontacts
A. Hasmy, A. J. Perez-Jimenez, J. J. Palacios +5
One of the major industrial challenges is to profit from some fascinating physical features present at the nanoscale. The production of dissipationless nanoswitches (or nanocontact…
Electronic transport and vibrational modes in the smallest molecular bridge: H2 in Pt nanocontacts
Yamila Garcia, J. J. Palacios, E. San Fabian +3
We present a state-of-the-art first-principles analysis of electronic transport in a Pt nanocontact in the presence of H2 which has been recently reported by Smit et al. in Nature…
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…
First-principles phase-coherent transport in metallic nanotubes with realistic contacts
J. J. Palacios, A. J. Perez-Jimenez, E. Louis +2
We present first-principles calculations of phase coherent electron transport in a carbon nanotube (CNT) with realistic contacts. We focus on the zero-bias response of open metalli…
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…