Publications: Scientific computing


These papers are ordered by article relevance.

A modified Ehrenfest formalism for efficient large scale ab-initio molecular dynamics
X. Andrade, A. Castro, D. Zueco, J.L. Alonso, P. Echenique, F. Falceto, A. Rubio
Journal Of Chemical Theory And Computation 5, 728 - 742 (2009)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
Computer Physics Communications 180, 2582 - 2615 (2009)
The Resonating-Valence-Bond Ground State of Li nanoclusters
L. Spanu, D. Nissenbaum, C. Attaccalite, B. Barbiellini, A. Bansil
Physical Review B 79, 35416 (2009)
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
D. Varsano, L.A. Espinosa Leal, X. Andrade, M.A.L. Marques, R. di Felice, A. Rubio
Physical Chemistry Chemical Physics 11, 4481 - 4489 (2009)
Optical and magnetic properties of boron fullerenes
S. Botti, A. Castro, N.N. Lathiotakis, X. Andrade, M.A.L. Marques
Physical Chemistry Chemical Physics 11, 4523 - 4527 (2009)
Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation
M. Palummo, C. Hogan, P. Bagalá, F. Sottile, A. Rubio
Journal of Chemical Physics 131, 84101 (2009)
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
T. Keal, M. Wanko, W. Thiel
Theoretical Chemistry Accounts 123, 145 - 156 (2009)
Defects Identified in SiC and Their Implications
M Bockstedte, A. Marini, A. Gali, O. Pankratov, A. Rubio
Vol. 600 (2009)