# Curriculum Vitae

# Education

date | |
---|---|

2018 | Dr. rer. nat. (magna cum laude), Universität Heidelberg. |

2009 – 2013 | Natural Sciences, BA (Hons) and MSci (1st class), University of Cambridge (Girton College). |

2009 | Abitur at Leininger Gymnasium Grünstadt. |

2008 – 2009 | 3 semesters of mathematics and physics at Technische Universität Kaiserslautern. |

# Research experience

The topics of my research are described in more details under Research. See also my list of publications.

date | |
---|---|

from Mar 2021 | Postdoctoral researcher with Prof. Benjamin Stamm, Applied and Computational Mathematics (ACoM) lab, RWTH Aachen University |

Jan 2019 – Feb 2021 | Postdoctoral fellow at the MATHERIALS team of the CERMICS lab, ENPC, and Inria Paris as well as the ISCD, Sorbonne Université |

Jun 2018 – Dec 2018 | HGS MathComp postdoctoral researcher, Universität Heidelberg |

Jan 2014 – May 2018 | Doctoral student with Prof. Andreas Dreuw, Universität Heidelberg. PhD thesis. |

Oct 2012 – April 2013 | 6-months research project with Prof. Stuart Althorpe, University of Cambridge, leading to a MSci degree. Master thesis. |

# National and international research projects

List of larger ongoing national and international research projects, in which I participate.

date | ProjectRole |
---|---|

since 2021 | Center for the Exascale Simulation of Material Interfaces in Extreme Environments (CESMIX), Massachusetts Institute of Technology, USA Core member |

since 2020 | Accelerated Computational Electrochemical systems Discovery (ACED), Carnegie Mellon University, USAExternal collaborator |

since 2019 | Extreme-scale Mathematically-based Computational Chemistry (EMC2), Sorbonne Université / Inria Paris / École des Ponts, FranceCore member |

# Organisation of scientific events

date | |
---|---|

Sep 2022 | Organiser DFTK workshop: Mathematics and numerics of density-functional theory at MIT |

Aug 2022 | Co-organiser DFTK school: Numerical methods for density-functional-theory simulations. |

Jul 2022 | Program co-chair of JuliaCon 2022. |

Jun 2022 | Co-organiser CECAM flagship workshop Error control in first-principles modelling. Blog article |

Apr 2022 | Co-organiser Minisymposium Uncertainty Quantification in Molecular Modeling at SIAM-UQ |

Jul 2021 | Co-organiser Birds of Feather discussion session Building a Chemistry and Materials Science Ecosystem in Julia at Juliacon 2021. Blog article |

Oct 2017 | Co-organiser IWR school Mathematical methods for quantum chemistry. Blog article. |

# Recent workshop and conference talks

This section gives a summary of my recent contributed and invited conference talks, see also the full list of my talks.

date | |
---|---|

10.12.2021 | DFTK: An Algorithmically Differentiable Density Functional Theory Framework, GDR REST discussion meeting on machine learning. Blog article |

13.09.2021 | A guaranteed and efficient line search for self-consistent field iterations, YoungCAS meeting on Global SCF Optimization, Centre for Advanced Study, Oslo. |

22.07.2021 | A mathematical look at electronic structure theory, Juliacon 2021. Blog article |

20.07.2021 | Towards error-controlled, black-box density-functional theory methods, Virtual Materials Design 2021 CECAM workshop. Blog article |

20.05.2021 | Robust and efficient accelerated methods for density-functional theory, SIAM Linear Algebra. Blog article |

19.05.2021 | Using the density-functional toolkit (DFTK) to design black-box DFT methods, SIAM Materials Science. Blog article |

17.03.2021 | A novel black-box preconditioning strategy for high-throughput density-functional theory, GAMM annual meeting 2021. Blog article. |

03.02.2021 | DFTK.jl: A multidisciplinary Julia code for density-functional theory development, CESMIX centre, MIT. Blog article. |

24.09.2020 | Black-box inhomogeneous preconditioning for density-functional theory, GAMM moansi meeting 2020. Blog article. |

03.09.2020 | A posteriori error estimation for the non-self-consistent Kohn-Sham equations, Faraday Discussions. Blog article. |

29.07.2020 | DFTK: A Julian approach for simulating electrons in solids, JuliaCon 2020. Blog article. |

09.01.2020 | Using the density-functional toolkit (DFTK) to investigate floating-point error and improve SCF convergence in density-functional theory, 1st GDR NBODY meeting, Lille. Blog article. |

# Recent invited seminar talks

This section gives a summary of my recent invited seminar talks, see also the full list of my talks.

date | |
---|---|

10.06.2022 | Black-box algorithms and robust error control for DFT, Joly Aarons group seminar, Nankai University. Slides |

26.04.2022 | Black-box algorithms and robust error control for density-functional theory, Mathematics and Materials Seminar, EPFL Lausanne. Slides |

07.10.2021 | Automatic differentiation efforts in DFTK, ACED differentiate seminar. Slides |

12.07.2021 | Accelerating the discovery of tomorrow's materials by robust and error-controlled electronic-structure simulations, SSD Seminar Series, RWTH Aachen. Blog article. |

29.06.2021 | Reliable black-box self-consistent field schemes for high-throughput DFT calculations, Quantum many-body methods seminar, RWTH Aachen. Blog article. |

08.06.2021 | Errors and uncertainty quantification in electronic-structure theory, Youssef Marzouk group seminar, MIT. Blog article. |

01.06.2021 | Errors in electronic-structure theory: Status and directions for future research, MATH4UQ Seminar, RWTH Aachen University. Blog article. |

06.05.2021 | An introductory hour to the Julia programming language, Infomath Seminar, Sorbonne Université and CNRS. Blog article. |

05.05.2021 | High-throughput electronic-structure simulations: Where reliability really matters, AG Lüchow group seminar, RWTH Aachen. Blog article. |

17.12.2020 | High-throughput density-functional theory: An interdisciplinary challenge, Scientific Computing Seminar, AG Nicolas Gauger, TU Kaiserslautern. Blog article. |

21.10.2020 | Challenges and prospects of a posteriori error estimation in density-functional theory, AG Christoph Jacob, Universtität Braunschweig. Blog article. |

# Teaching

Selected previous teaching, see Teaching for the full list.

date | |
---|---|

SS 2022 | Lecture: Mathematical aspects of computational chemistry. Teaching page. |

Feb 2022 | RWTH Julia workshop: An introduction to the Julia programming language (90 participants). Teaching page. |

Jul 2018 | 20-day course about quantum chemistry at Deutsche SchülerAkademie. Teaching page. |

Jul 2016 | 20-day course about quantum chemistry at Deutsche SchülerAkademie. Teaching page. |

# Funding and Awards

date | |
---|---|

Aug 2022 | CECAM MOSER workshop funding, GDR rest workshop funding and Inria workshop funding for our DFTK school 2022 (6 k€) |

Jun 2022 | Psi-k workshop funding and CECAM flagship workshop funding for our CECAM workshopError control in first-principles modelling (17 k€) |

Jan 2022 – | Exploratory Research Space Fund, RWTH Aachen University A differentiable multi-fidelity surrogate framework for predicting material properties and their sensitivities (44 k€) |

Nov 2018 | DAAD travel funding for the molsturm talk in Paris |

Jun 2018 – Dec 2018 | HGS MathComp PostDoc fellowship (39 k€) |

Jan 2014 – Dec 2016 | HGS MathComp doctoral scholarship (54 k€) |

Oct 2009 – Jun 2013 | Cambridge European Trust (8.2 k€) |