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A posteriori error estimation for the non-self-consistent Kohn-Sham equations

Michael F. Herbst , Antoine Levitt , Eric Cancès
Faraday Discussions, 2020, 224, pp.227-246. ⟨10.1039/D0FD00048E⟩
Journal articles hal-02557871v1

Quantifying the error of the core-valence separation approximation

Michael F. Herbst , Thomas Fransson
Journal of Chemical Physics, 2020, ⟨10.1063/5.0013538⟩
Journal articles hal-02571660v1

adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods

Michael F. Herbst , Maximilian Scheurer , Thomas Fransson , Dirk R. Rehn , Andreas Dreuw
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2020, ⟨10.1002/wcms.1462⟩
Journal articles hal-02319517v1

Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory

Michael F. Herbst , Antoine Levitt
Journal of Physics: Condensed Matter, 2020, 33 (8), ⟨10.1088/1361-648X/abcbdb⟩
Journal articles hal-02929951v1

Challenges for large scale simulation: general discussion

Jan Gerit Brandenburg , Kieron Burke , Bartolomeo Civalleri , Daniel Cole , Gábor Csányi , et al.
Faraday Discussions, 2020, 224, pp.309-332. ⟨10.1039/D0FD90024A⟩
Journal articles hal-03961436v1