Tight binding molecular dynamics. - Stefan Goedecker; Luciano Colombo (SC, 1994)

Remark on Algorithms to Find Roots of Polynomials. - Stefan Goedecker (SIAM J. Sci. Comput., 1994)

Electronic Structure of Materials using Self-Interaction Corrected Density Functional Theory. - Adolfy Hoisie; Stefan Goedecker; J. Hutter (SC, 1996)

Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply-Add Instructions. - Stefan Goedecker (SIAM J. Sci. Comput., 1997)

Linear scaling electronic structure methods in chemistry and physics. - Stefan Goedecker; Gustavo E. Scuseria (Comput. Sci. Eng., 2003)

An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis. - Alexey I. Neelov; Stefan Goedecker (J. Comput. Phys., 2006)

ABINIT: First-principles approach to material and nanosystem properties. - Xavier Gonze; Bernard Amadon; Pierre-Matthieu Anglade; Jean-Michel Beuken; François Bottin; Paul Boulanger; Fabien Bruneval; Damien Caliste; Razvan Caracas; Michel Côté; Thierry Deutsch; Luigi Genovese; et al. (Comput. Phys. Commun., 2009)

Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models. - Sadaf R. Alam; Gilles Fourestey; Brice Videau; Luigi Genovese; Stefan Goedecker; Nazim Dugan (IWOMP, 2012)

A customized 3D GPU Poisson solver for free boundary conditions. - Nazim Dugan; Luigi Genovese; Stefan Goedecker (Comput. Phys. Commun., 2013)

New strontium titanate polymorphs under high pressure. - Ehsan Rahmatizad KhajePasha; Stefan Goedecker; S. Alireza Ghasemi (J. Comput. Chem., 2021)

An assessment of the structural resolution of various fingerprints commonly used in machine learning. - Behnam Parsaeifard; Deb Sankar De; Anders S. Christensen; Felix A. Faber; Emir Kocer; Sandip De; Jörg Behler; O. Anatole von Lilienfeld; Stefan Goedecker (Mach. Learn. Sci. Technol., 2021)

Efficient variable cell shape geometry optimization. - Moritz Gubler; Marco Krummenacher; Hannes Huber; Stefan Goedecker (J. Comput. Phys. X, 2023)

Corrigendum to performing highly efficient minima hopping structure predictions using the Atomic Simulation Environment (ASE) [SoftwareX 25 (2024) 101632]. - Marco Krummenacher; Moritz Gubler; Jonas A. Finkler; Hannes Huber; Martin Sommer-Jörgensen; Stefan Goedecker (SoftwareX, 2024)

Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE). - Marco Krummenacher; Moritz Gubler; Jonas A. Finkler; Hannes Huber; Martin Sommer-Jörgensen; Stefan Goedecker (SoftwareX, 2024)