Stefan Goedecker

University of Basel — Switzerland

Physics and Astronomy · Physical Sciences

61h-index28.1kcitations271works3.32yr avg
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Research Topics

Advanced Chemical Physics Studies(84), Machine Learning in Materials Science(63), Boron and Carbon Nanomaterials Research(23), High-pressure geophysics and materials(22), Force Microscopy Techniques and Applications(18)

Publications271 total

Accelerating Variable Cell Shape Molecular Dynamics with a Position-Dependent Mass Matrix
Journal of Chemical Theory and Computation·2025Open Access
Accuracy of charge densities in electronic structure calculations
The Journal of Chemical Physics·2025· 11 citedOpen Access
Implications of the multi-minima character of molecular crystal phases onto the free energy
arXiv (Cornell University)·2025Open Access
Noise-Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
The Journal of Physical Chemistry A·2025· 3 citedOpen Access
4P-Pavonite-type Cu1.8Sb5.4Se9: A potential one-dimensional copper ion conductor
Journal of Alloys and Compounds·2025Open Access
Roadmap on Advancements of the FHI-aims Software Package
JuSER Publikationsportal·2025Open Access
Accuracy of Charge Densities in Electronic Structure Calculations
arXiv (Cornell University)·2024· 1 citedOpen Access
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
arXiv (Cornell University)·2024Open Access
Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration
Journal of Chemical Theory and Computation·2024· 19 citedOpen Access
Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate
Research Square (Research Square)·2024Open Access
COMPASS: Double-ended saddle point search as a constrained optimization problem
The Journal of Chemical Physics·2024Open Access
Corrigendum to performing highly efficient minima hopping structure predictions using the Atomic Simulation Environment (ASE) [SoftwareX 25 (2024) 101632]
SoftwareX·2024Open Access
Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
SoftwareX·2024· 12 citedOpen Access
4p-Pavonite-Type Cu1.8sb5.4se9: A One-Dimensional Copper Ion Conductor
SSRN Electronic Journal·2024Open Access
The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high T<sub>c</sub> superconductivity
New Journal of Physics·2023· 2 citedOpen Access
Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
arXiv (Cornell University)·2023Open Access
Efficient variable cell shape geometry optimization
Journal of Computational Physics X·2023· 5 citedOpen Access
Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
arXiv (Cornell University)·2023· 3 citedOpen Access
Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding
Journal of Chemical Theory and Computation·2023· 45 citedOpen Access
Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding
arXiv (Cornell University)·2023· 2 citedOpen Access
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Frequent Co-authors

Luigi Genovese(12), Thierry Deutsch(10), Maximilian Amsler(10), José A. Flores‐Livas(7), Damien Caliste(6), S. Alireza Ghasemi(6), Nicola Marzari(4), Silvana Botti(4), Miguel A. L. Marques(4), Ali Sadeghi(4), Giuseppe Fisicaro(4), Santanu Saha(3), Alexey Neelov(3), Alexander Willand(3), Stephan Mohr(3), Thomas J. Lenosky(3), Oliviero Andreussi(3), M. P. Teter(2), Jürg Hutter(2), Xavier Gonze(2)