Stefan Goedecker - researchr alias

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Viewing Publication 1 - 12 from 12

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. softx, 25:101632, February 2024. [doi]

2023

Efficient variable cell shape geometry optimizationMoritz Gubler, Marco Krummenacher, Hannes Huber, Stefan Goedecker. jcphyx, 17:100131, 2023. [doi]

2021

New strontium titanate polymorphs under high pressureEhsan Rahmatizad KhajePasha, Stefan Goedecker, S. Alireza Ghasemi. jcc, 42(10):699-705, 2021. [doi]

An assessment of the structural resolution of various fingerprints commonly used in machine learningBehnam Parsaeifard, Deb Sankar De, Anders S. Christensen, Felix A. Faber, Emir Kocer, Sandip De, Jörg Behler, O. Anatole von Lilienfeld, Stefan Goedecker. mlst, 2(1):15018, 2021. [doi]

2013

A customized 3D GPU Poisson solver for free boundary conditionsNazim Dugan, Luigi Genovese, Stefan Goedecker. cphysics, 184(8):1815-1820, 2013. [doi]

2012

Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading ModelsSadaf R. Alam, Gilles Fourestey, Brice Videau, Luigi Genovese, Stefan Goedecker, Nazim Dugan. iwomp 2012: 267-270 [doi]

2006

An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basisAlexey I. Neelov, Stefan Goedecker. jcphy, 217(2):312-339, 2006. [doi]

2003

Linear scaling electronic structure methods in chemistry and physicsStefan Goedecker, Gustavo E. Scuseria. cse, 5(4):14-21, 2003. [doi]

1997

Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply-Add InstructionsStefan Goedecker. siamsc, 18(6):1605-1611, 1997. [doi]

1996

Electronic Structure of Materials using Self-Interaction Corrected Density Functional TheoryAdolfy Hoisie, Stefan Goedecker, J. Hutter. sc 1996: 49 [doi]

1994

Remark on Algorithms to Find Roots of PolynomialsStefan Goedecker. siamsc, 15(5):1059-1063, 1994. [doi]

Tight binding molecular dynamicsStefan Goedecker, Luciano Colombo. sc 1994: 670-672 [doi]

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