List of publications

Journal articles

  1. Michael F. Herbst, James E. Avery, Guido Kanschat and Andreas Dreuw. molsturm: Modular electronic structure theory framework. Oberwolfach Reports, 1, 631 (2018). DOI 10.4171/OWR/2018/13 [bib] [slides] Blog article.
  2. Michael F. Herbst, Andreas Dreuw and James E. Avery. Towards quantum-chemical method development for arbitrary basis functions. Journal of Chemical Physics, 149, 84106 (2018). Received Editor's Pick. DOI 10.1063/1.5044765 [code] Blog article.
  3. Maximilian Scheurer, Michael F. Herbst, Peter Reinholdt, Jógvan Magnus Olsen, Andreas Dreuw and Jacob Kongsted. Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of Chemical Theory and Computation, 14, 4870 (2018). DOI 10.1021/acs.jctc.8b00576 Blog article.
  4. Michael F. Herbst, James E. Avery and Andreas Dreuw. Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level. Physical Review A, 99, 012512 (2019). DOI 10.1103/PhysRevA.99.012512 Blog article.
  5. Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn and Andreas Dreuw. adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods. WIREs Computational Molecular Science, 10, e1462 (2020). DOI 10.1002/wcms.1462 [code] Blog article.
  6. Jan Gerit Brandenburg, Kieron Burke, Bartolomeo Civalleri and others. Challenges for large scale simulation: general discussion. Faraday Discussions, 224, 309 (2020). DOI 10.1039/D0FD90024A
  7. Michael F. Herbst, Antoine Levitt and Eric Cancès. A posteriori error estimation for the non-self-consistent Kohn-Sham equations. Faraday Discussions, 224, 227 (2020). DOI 10.1039/D0FD00048E [code] Blog article.
  8. Michael F. Herbst and Thomas Fransson. Quantifying the error of the core-valence separation approximation. Journal of Chemical Physics, 153, 054114 (2020). Part of JCP Emerging Investigators, received Editor's Pick. DOI 10.1063/5.0013538 [code] Blog article.
  9. Michael F. Herbst and Antoine Levitt. Black-box inhomogeneous preconditioning for self-consistent field iterations in density-functional theory. Journal of Physics: Condensed Matter, 33, 085503 (2021). DOI 10.1088/1361-648X/abcbdb [code] Blog article.
  10. Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst and others. Gator: a Python-driven program for spectroscopy simulations using correlated wave functions. WIREs Computational Molecular Science, 11, e1528 (2021). DOI 10.1002/wcms.1528 [code] Blog article.
  11. Michael F. Herbst, Antoine Levitt and Eric Cancès. DFTK: A Julian approach for simulating electrons in solids. JuliaCon Proceedings, 3, 69 (2021). DOI 10.21105/jcon.00069 [slides] [code] Blog article.
  12. Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng and others. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics, 155, 084801 (2021). DOI 10.1063/5.0055522 Blog article.
  13. Daniel G. A. Smith, Anabelle T. Lolinco, Zachary L. Glick and others. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability among Computational Chemistry Programs. Journal of Chemical Physics, 155, 204801 (2021). DOI 10.1063/5.0059356 [code] Blog article.
  14. Michael F. Herbst and Antoine Levitt. A robust and efficient line search for self-consistent field iterations. Journal of Computational Physics, 459, 111127 (2022). DOI 10.1016/ [code] Blog article.
  15. Michael F. Herbst, Stefan Wessel, Matteo Rizzi and Benjamin Stamm. Surrogate models for quantum spin systems based on reduced order modeling. Physical Review E, 105, 045303 (2022). DOI 10.1103/PhysRevE.105.045303 Blog article.


  1. Michael F. Herbst, J. Avery. molsturm: A basis-function agnostic electronic-structure theory code. (2018). : Proof-of-concept quantum-chemistry program for the ideas on basis-function-agnostic quantum chemistry developed during my PhD.
  2. Michael F. Herbst. ctx: Key-value `c++` datastructures for organised hierarchical storage. (2019). DOI 10.5281/zenodo.1481714 [bib] : Component of the commercially distributed Q-Chem quantum-chemistry program.
  3. Michael F. Herbst, Maximilian Scheurer. adcc: Seamlessly connect your program to ADC. (2019). DOI 10.5281/zenodo.3519764 : Open-source code for computational spectroscopy based on the algebraic-diagrammatic construction (ADC) approach.
  4. Michael F. Herbst, Antoine Levitt. DFTK: The Density-functional toolkit. (2020). DOI 10.5281/zenodo.3541724 [bib] : Open-source plane-wave DFT code connecting mathematical development and industry-scale applications.
  5. Michael F. Herbst. ASE-compatible calculator for DFTK. (2020). DOI 10.5281/zenodo.3881755 : Interface library connecting DFTK with the atomistic simulation environment (ASE).

Lecture notes

  1. Advanced bash scripting 2015. (2015). DOI 10.5281/zenodo.1038526 Teaching page.
  2. Introduction to awk programming 2016. (2016). DOI 10.5281/zenodo.1038522 Teaching page.
  3. Advanced bash scripting 2017. (2017). DOI 10.5281/zenodo.1045332 Teaching page.
  4. Getting to know Julia in one day. (2019). DOI 10.5281/zenodo.3588584 [slides] Teaching page.
  5. Introduction to plane-wave DFT and DFTK. (2020). DOI 10.5281/zenodo.3588584 [slides] Teaching page.
  6. JuliaCon DFTK workshop: A mathematical look at electronic structure theory. (2021). DOI 10.5281/zenodo.5140897 [slides] [video] Teaching page.

Recorded talks or lectures

  1. Pitfalls for performance: Latencies to keep in mind. (2018). [slides] Blog article.
  2. DFTK: A Julian approach for simulating electrons in solids. (2020). [slides] Blog article.
  3. Errors in electronic-structure theory: Status and directions for future research. (2021). [slides] Blog article.
  4. JuliaCon DFTK workshop: A mathematical look at electronic structure theory. (2021). [slides] Teaching page.
  5. DFTK: An algorithmically differentiable density-functional theory framework. (2021). [slides] Blog article.


  1. Instanton calculations of tunnelling in water clusters. Master thesis, Cambridge University (2013). DOI 10.5281/zenodo.1250058 Blog article.
  2. Development of a modular quantum-chemistry framework for the investigation of novel basis functions. PhD thesis, University of Heidelberg (2018). DOI 10.11588/heidok.00024519 [bib] [code] Blog article.

Talks and Posters

See List of talks and posters.