Publications by authors named "Stefan 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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Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding.
Tsz Wai Ko, Jonas A Finkler, Stefan Goedecker, Jörg Behler

J Chem Theory Comput· June 2023

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Principles of isomer stability in small clusters.
Giuseppe Fisicaro, Bastian Schaefer, Jonas A Finkler, Stefan Goedecker

Mater Adv· April 2023

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Experimental absence of the non-perovskite ground state phases of MaPbI explained by a Funnel Hopping Monte Carlo study based on a neural network potential.
Jonas A Finkler, Stefan Goedecker

Mater Adv· January 2023

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Response to "Comment on 'Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions'" [J. Chem. Phys. 156, 034302 (2022)].
Behnam Parsaeifard, Marco Krummenacher, Stefan Goedecker

J Chem Phys· November 2022

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First-principles equation of state of CHON resin for inertial confinement fusion applications.
Shuai Zhang, Valentin V Karasiev, Nathaniel Shaffer, Deyan I Mihaylov, Katarina Nichols, Stefan Goedecker

Phys Rev E· October 2022

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Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions.
Behnam Parsaeifard, Stefan Goedecker

J Chem Phys· January 2022

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New strontium titanate polymorphs under high pressure.
Ehsan Rahmatizad Khajehpasha, Stefan Goedecker, S Alireza Ghasemi

J Comput Chem· April 2021

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General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer.
Tsz Wai Ko, Jonas A Finkler, Stefan Goedecker, Jörg Behler

Acc Chem Res· February 2021

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A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer.
Tsz Wai Ko, Jonas A Finkler, Stefan Goedecker, Jörg Behler

Nat Commun· January 2021

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Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression.
Behnam Parsaeifard, Daniele Tomerini, Deb Sankar De, Stefan Goedecker

J Chem Phys· December 2020

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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.
Laura E Ratcliff, William Dawson, Giuseppe Fisicaro, Damien Caliste, Stephan Mohr, Stefan Goedecker

J Chem Phys· May 2020

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Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity.
Jonas A Finkler, Stefan Goedecker

J Chem Phys· April 2020

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Finding Reaction Pathways with Optimal Atomic Index Mappings.
Deb Sankar De, Marco Krummenacher, Bastian Schaefer, Stefan Goedecker

Phys Rev Lett· November 2019

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Computational acceleration of prospective dopant discovery in cuprous iodide.
Miglė GrauŽinytė, Silvana Botti, Miguel A L Marques, Stefan Goedecker, José A Flores-Livas

Phys Chem Chem Phys· September 2019

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Surface reconstructions and premelting of the (100) CaF surface.
Somayeh Faraji, S Alireza Ghasemi, Behnam Parsaeifard, Stefan Goedecker

Phys Chem Chem Phys· July 2019

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Direct observation of single organic molecules grafted on the surface of a silicon nanowire.
Rosaria A Puglisi, Sebastiano Caccamo, Corrado Bongiorno, Giuseppe Fisicaro, Luigi Genovese, Stefan Goedecker

Sci Rep· April 2019

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Solvent-Aware Interfaces in Continuum Solvation.
Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino, Giuseppe Fisicaro, Stefan Goedecker

J Chem Theory Comput· March 2019

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New Route for "Cold-Passivation" of Defects in Tin-Based Oxides.
Esteban Rucavado, Miglė Graužinytė, José A Flores-Livas, Quentin Jeangros, Federica Landucci, Stefan Goedecker

J Phys Chem C Nanomater Interfaces· August 2018

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Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers.
Laura E Ratcliff, A Degomme, José A Flores-Livas, Stefan Goedecker, Luigi Genovese

J Phys Condens Matter· March 2018

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Precise engineering of quantum dot array coupling through their barrier widths.
Ignacio Piquero-Zulaica, Jorge Lobo-Checa, Ali Sadeghi, Zakaria M Abd El-Fattah, Chikahiko Mitsui, Stefan Goedecker

Nat Commun· October 2017

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