Publications: Scientific computing


These papers are ordered by article relevance.

Efficient Formalism for Large-Scale Ab Initio Molecular Dynamics based on Time-Dependent Density Functional Theory
J.L. Alonso, X. Andrade, P. Echenique, F. Falceto, D. Prada-Gracia, A. Rubio
Physical Review Letters 101, 96403 - 4 (2008)
Stable Liquid Hydrogen at High Pressure by a Novel Ab Initio Molecular-Dynamics Calculation
C. Attaccalite, S. Sorella
Physical Review Letters 100, 114501 (2008)
Sharing electronic structure and crystallographic data with ETSF_IO
D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
Computer Physics Communications 179, 748 - 758 (2008)
Nuclear cusp condition for the orbital-free effective embedding potential
J.M García-Lastra, J.W. Kaminski, T.A. Wesolowski
Journal of Chemical Physics 129, 74107 (2008)
Specification of an extensible and portable file format for electronic structure and crystallographic data
Gonze, X., Almbladh, C.-O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M.A.L., Olevano, V., Pouillon, Y., Verstraete, M.J.
Computational Materials Science 43, 1056 - 1065 (2008)
On the use of Neumann's principle for the calculation of the polarizability tensor of nanostructures
M.J.T. Oliveira, A. Castro, M.A.L. Marques, A. Rubio
Journal Of Nanoscience And Nanotechnology 8, 1 - 7 (2008)
Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT
Yann Pouillon, Xavier Gonze
PsiK newsletter, Scientific Highlight of the Month 90, 57 - 67 (2008)