Publications by authors named "S Goedecker"

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Accelerating Variable Cell Shape Molecular Dynamics with a Position-Dependent Mass Matrix.
Martin Sommer-Jörgensen, Marco Krummenacher, Stefan Goedecker

J Chem Theory Comput· June 2025

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Accuracy of charge densities in electronic structure calculations.
Moritz Gubler, Moritz R Schäfer, Jörg Behler, Stefan Goedecker

J Chem Phys· March 2025

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Noise-Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods.
Moritz Gubler, Jonas A Finkler, Stig Rune Jensen, Stefan Goedecker, Luca Frediani

J Phys Chem A· February 2025

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Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration.
Moritz Gubler, Jonas A Finkler, Moritz R Schäfer, Jörg Behler, Stefan Goedecker

J Chem Theory Comput· August 2024

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COMPASS: Double-ended saddle point search as a constrained optimization problem.
Martin Sommer-Jörgensen, Stefan Goedecker

J Chem Phys· February 2024

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