16 citations · 29 across the 3 of their papers we have counts for
5 papers
The Wigner localization of interacting electrons in a one-dimensional harmonic potential
Xabier Telleria-Allika, Miguel Escobar Azor, Grégoire François +5
approaches. We demonstrate that the Wigner regime can be reached using small values of the confinement parameter. To obtain physical insight in our results we analyze them with a s…
Semi-empirical and Linear-Scaling DFT Methods to Characterize duplex DNA and G-quadruplexes in Presence of Interacting Small Molecules
Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya +3
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. Howe…
Performance of the NOF-MP2 method in hydrogen abstraction reactions
Xabier Lopez, Mario Piris
The recently proposed natural orbital functional second-order Møller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with…
The Coulomb Hole of the Ne atom
Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez +3
We analyze the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets. Using a two-fold extrapolation procedure we obtain high…
Exact Exchange-Correlation Functional for the Infinitely Stretched Hydrogen Molecule
Eduard Matito, David Casanova, Xabier Lopez +1
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This p…