Publications: Scientific computing


These papers are ordered by article relevance.

Wannier functions approach to van der Waals interactions in ABINIT
Espejo, C., Rangel, T., Pouillon, Y., Romero, A.H., Gonze, X.
Computer Physics Communications 183, 480 - 485 (2012)
The ETSF: An e-Infrastructure That Bridges Simulations and Experiments
Matsuura, Anne, Thrupp, Nicola, Gonze, Xavier, Pouillon, Yann, Bruant, Gaelle, Onida, Giovanni
Computing In Science and Engineering 14, 22 - 32 (2012)
Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
U. De Giovannini, D. Varsano, M. A. L. Marques, H. Appel, E. K. U. Gross, A. Rubio
Physical Review A 85, 062515 (2012)
Insight into the surface hopping approach from a wave packet limit
José María Escartín, Pina Romaniello, Lorenzo Stella, Paul-Gerhard Reinhard, Eric Suraud
Journal of Chemical Physics 137, 234113 (2012)
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
X. Andrade, J. Alberdi-Rodriguez,, D. A Strubbe, M.J T Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S.G Louie, A. Aspuru-Guzik, A. Rubio, M.A.L. Marques
Journal Of Physics-Condensed Matter 24, 233202 (2012)