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Journal of Physics. Condensed Matter : an Institute of Physics Journal|November 18, 2020
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theoryMichael F Herbst, Antoine LevittThe Journal of Chemical Physics|August 11, 2020
Quantifying the error of the core-valence separation approximationMichael F Herbst, Thomas FranssonFaraday Discussions|September 14, 2020
A posteriori error estimation for the non-self-consistent Kohn-Sham equationsMichael F Herbst, Antoine Levitt, Eric CancèsNpj Computational Materials|January 9, 2026
Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parametersNiklas Frederik Schmitz, Bruno Ploumhans, Michael F HerbstThe Journal of Chemical Physics|September 9, 2018
Toward quantum-chemical method development for arbitrary basis functionsMichael F Herbst, Andreas Dreuw, James Emil AveryPhysical Review. E|May 20, 2022
Surrogate models for quantum spin systems based on reduced-order modelingMichael F Herbst, Benjamin Stamm, Stefan Wessel, et al.Physical Review. E|September 19, 2023
Reduced basis surrogates for quantum spin systems based on tensor networksPaul Brehmer, Michael F Herbst, Stefan Wessel, et al.Journal of Chemical Theory and Computation|August 8, 2018
Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular SystemsMaximilian Scheurer, Michael F Herbst, Peter Reinholdt, et al.The Journal of Chemical Physics|December 2, 2021
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programsDaniel G A Smith, Annabelle T Lolinco, Zachary L Glick, et al.The Journal of Chemical Physics|September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEvgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.Pageof 1