Publications: Scientific computing


These papers are ordered by article relevance.

Analytical excited state forces for the time-dependent density-functional tight-binding method
D. Heringer, T. A. Niehaus, M. Wanko, Th. Frauenheim
Journal Of Computational Chemistry 28, 2589 - 2601 (2007)
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
X. Andrade, S. Botti, M.A.L. Marques, A. Rubio
Journal of Chemical Physics 126, 184106 - 8 (2007)
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., Olevano, V., Pouillon, Y., Verstraete, M. J.
PsiK newsletter, Scientific Highlight of the Month 83, 53 - 62 (2007)