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

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

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Crystal structure prediction using the minima hopping method von Amsler, Maximilian, Goedecker, Stefan

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

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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations von Ratcliff, Laura E., Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D’Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi

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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 (202... von Parsaeifard, Behnam, Krummenacher, Marco, Goedecker, Stefan

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

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Linear scaling electronic structure methods von Goedecker, Stefan

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A fingerprint based metric for measuring similarities of crystalline structures von Zhu, Li, Amsler, Maximilian, Fuhrer, Tobias, Schaefer, Bastian, Faraji, Somayeh, Rostami, Samare, Ghasemi, S. Alireza, Sadeghi, Ali, Grauzinyte, Migle, Wolverton, Chris, Goedecker, Stefan

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

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Metrics for measuring distances in configuration spaces von Sadeghi, Ali, Ghasemi, S Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A, Goedecker, Stefan

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Computationally efficient characterization of potential energy surfaces based on fingerprint distances von Schaefer, Bastian, Goedecker, Stefan

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Ultralow Thermal Conductivity in Full Heusler Semiconductors von He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S Shahab, Hegde, Vinay I, Hao, Shiqiang, Goedecker, Stefan, Ozoliņš, Vidvuds, Wolverton, Chris

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Daubechies wavelets for linear scaling density functional theory von Mohr, Stephan, Ratcliff, Laura E, Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, Goedecker, Stefan

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The Elephant in the Room of Density Functional Theory Calculations von Jensen, Stig Rune, Saha, Santanu, Flores-Livas, José A, Huhn, William, Blum, Volker, Goedecker, Stefan, Frediani, Luca

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Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways von Schaefer, Bastian, Mohr, Stephan, Amsler, Maximilian, Goedecker, Stefan

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Low-density silicon allotropes for photovoltaic applications von Amsler, Maximilian, Botti, Silvana, Marques, Miguel A. L., Lenosky, Thomas J., Goedecker, Stefan

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Computational acceleration of prospective dopant discovery in cuprous iodide von Grau inyt, Migl, Botti, Silvana, Marques, Miguel A. L, Goedecker, Stefan, Flores-Livas, José A

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Daubechies wavelets as a basis set for density functional pseudopotential calculations von Genovese, Luigi, Neelov, Alexey, Goedecker, Stefan, Deutsch, Thierry, Ghasemi, Seyed Alireza, Willand, Alexander, Caliste, Damien, Zilberberg, Oded, Rayson, Mark, Bergman, Anders, Schneider, Reinhold

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Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces von Fisicaro, Giuseppe, Filice, Simona, Scalese, Silvia, Compagnini, Giuseppe, Reitano, Riccardo, Genovese, Luigi, Goedecker, Stefan, Deretzis, Ioannis, La Magna, Antonino

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