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 Project
Role
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, USA
External collaborator
since 2019 Extreme-scale Mathematically-based Computational Chemistry (EMC2), Sorbonne Université / Inria Paris / École des Ponts, France
Core member

Organisation of scientific events

date
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.
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
07.10.2021 Automatic differentiation efforts in DFTK, ACED differentiate seminar.
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 workshop
Error 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€)