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The future, the present and the past.
25.11 - 28.11.2025 Jointly with Sanggyu Chong (EPFL), Genevieve Dusson (CNRS), Federico Grasselli (Modena) and Julia Westermayr (Leipzig) we will organise a CECAM / Psi-k workshop Uncertainty quantification in atomistic modelling in Lausanne, Switzerland. In the workshop we want to bridge various topics and directions on how to quantify and propagate uncertainties from DFT through ML towards predicted properties.
25.08 - 28.08.2025 The MatMat group will attend the Psi-k conference in Lausanne, Switzerland. Michael is involved in organising two sessions at the conference, one on Modern collaborative electronic structure development and one on Sharing software development practices across community.
23.06 - 27.06.2025 Michael has been invited to speak at the CECAM workshop The atomic simulation environment ecosystem: Present and perspectives organised by the atomistic simulation environment (ASE) community. He will present on progress of the JuliaMolSim ecosystem for atomistic modelling in Julia and its integration with the ASE python world.
16.06 - 18.06.2025 Michael is an invited speaker at the 3rd general meeting of the French working group on many-body theory (GDR NBODY) in Nancy, Francy.
09.03 - 14.03.2025 Jointly with Geneviève Dusson (Besançon) and Benjamin Stamm (Stuttgart) we will organise a workshop at the Mathematical Research Institute Oberwolfach on Mathematical Methods in Quantum Chemistry bringing together the community of mathematicians interested on problems in quantum chemistry and electronic structure theory as well as some application researchers interested in the mathematical aspects of these models.
The week at the MFO turned out to be intense and lively with many good discussions sometimes going on until the morning hours. Thanks to all participants:
(Credits: Marlene Ruf, MFO)
03.03 - 06.03.2024 Our group participates in the CECAM workshop Density Functional Theory and Artificial Intelligence learning from each other at EPFL. At the workshop Niklas will present a poster about his recent work on exploring algorithmic differentiation for density-functional theory and Michael will give a related invited talk titled Algorithmic differentiation in plane-wave DFT. [Slides] [Demo]
13.02.2025 Jointly with Michele Ceriotti (EPFL) we will organise a track Quantifying Uncertainties in multiphysics learning at EPFL's Applied Machine Learning Days 2025. In a line-up featuring Jigyasa Nigam, Thomas Swinburne and Phaedon-Stelios Koutsourelakis we will discuss the challenges of learning across different physical scales and some ideas how errors can be quantified along the way.
12.02.2025 Today the scientific symposium accompanying our exhibition Shapes: Patterns in Art and Science took place. In three panels we discussed questions such as the mediation and communication of mathematics and science by the means of art.
As part of the symposium Michael lead a panel discussing the interaction of art, scientific visualisation and science as a whole. The discussion has been broadcasted live on youtube and can be [watched using this youtube link].
For more details on the exhibition, still running until 9th March, take a look at our website and this earlier article.
11.02.2025 The national radio programme CQFD from the Swiss public radio channel RTS has aired various segments about our exhibition Shapes: Patterns in Art and Science (all in French):
On 5th Feb a 10-minute segment and a broad overview. It features an interview with Hugo Parlier (one of Michael's co-organisers) and Paul Turner (one of the artists contributing). download link
On 6th Feb a 14-minute special about the mathematical puzzles Hugo Parlier and Paul Turner developed, which are on display in the exhibition. download link
On 11th Feb a short 6 minute segment in the RTS Vertigo Podcast. download link
On 5th February the news blog of EPFL published an article on our exhibition, too.
For more details on the exhibition, still running until 9th March, take a look at our website and this earlier article.
17.01 - 09.03.2025 For a good month and a half in early 2025 the EPFL Pavilions will host the exhibition Shapes: Patterns in Art and Science.
Inspired by the works of the painter M. C. Escher this exhibition explores the richness of the natural and artificial patterns that surround us. Bringing together art, mathematics, materials science and biology, it highlights the shared fascination of scientists and artists with geometric, dynamic and symmetrical structures.
This exhibition Michael co-organises in collaboration with two fellow mathematicians, Hugo Parlier and Marc Troyanov, as well as help from colleagues in physics, biology and the EPFL Pavilion team.
Some events of the accompanying programme:
Vernissage: Thursday 16th January 17h-20h
Scientific symposium on shapes: Tuesday 11th February [Youtube recording] (more information)
Public Symposium on the interaction art and science: Wednesday 12th February (more information and registration)
02.12 - 06.12.2024 Michael has been invited to give a talk at the Oslo workshop on Quantum Theory: Foundations and Extensions of Density-Functional Theory in Oslo, Norway. At the workshop Michael will present on From proof to practice, an example employing DFTK for Kohn-Sham inversion. [Slides] [Notebook 1 Custom SCF] [Notebook 2 Inversion]
26.11.2024 - 28.11.2024 Jointly with Antoine Levitt (University of Paris Orsay) and Jutho Haegeman (University of Ghent) we will organise a Psi-k workshop at the intersection of quantum physics, computer science and numerical linear algebra / optimisation. The main motivation is to explore current problems in the field and the opportunities of the Julia programming language for researchers from aforementioned communities to join forces. The workshop is titled Julia for numerical problems in quantum and solid-state physics and will take place at the CECAM HQ in Lausanne, Switzerland.
The workshop turned out to be a full success with about 60 Julia-interested researchers coming together in Lausanne:
25.11.2024 Michael will give this week's talk in the Seminar Series of the Institute of Materials titled Novel mathematics to discover novel materials. [Slides] [Notebook 1 Custom SCF] [Notebook 2 Inverse Design]
11.11.2024 Michael has been invited to give a seminar talk at the Warwick Centre for Predictive Modelling (WCPM). He will talk about Robust error-controlled materials simulations. [Slides]
01.11.2024 Today we welcome Dr. Ivan Maliyov to our group. All the best and happy beginnings! We hope you'll have a smooth upward gradient into more exciting discoveries.
21.10 - 22.10.2024 Our group participates in the MolSSI workshop on Julia for Computational Molecular and Materials Science taking place in Carnegie Mellon University in Pittsburgh and hybrid. Michael has been invited to give a hands-on presentation on DFTK. [Slides] [Pluto notebooks]
16.09 - 20.09.2024 Our group participates in this year's MANUEL Conference in Stuttgart, Germany. Michael is an invited speaker and will present on Reliable and efficient methods for computing DFT properties and derivatives [Slides]
15.09.2024 Bruno Ploumhans returns to our group as a PhD after a few months following up from his master thesis. Welcome back Bruno and we look forward to have you around for many more scientific endeavours.
29.08.2024 - 30.08.2024 As part of our group's involvement in the Modelling, Analysis and Simulation of Molecular Systems interest group, Michael co-organises a workshop on Uncertainty Quantification in Molecular Simulation (jointly with Feliks Nüske). The workshop will be a lunch-to-lunch event tailored to people, who are familiar with the modelling of molecular simulations, but not yet familiar with UQ and error estimation.
28.08.2024 Michael has been invited to the seminar of the MPI for Dynamical Systems in Magdeburg and gives a talk on Reliable and efficient methods for computing DFT properties and derivatives. [Slides]
10.07.2024 Michael will give a keynote lecture (jointly with Rachel Kurchin, CMU) on Materials Modeling: Bonding across atoms, code, and people (abstract) at this year's JuliaCon in Eindhoven, Netherlands. This talk will be streamed live on Wednesday 10th July, 17:40 - 18:40 on the JuliaLang youtube channel. [Slides] [Code] [Youtube Recording]
12.07.2024 Afterwards on Friday 12th Michael will also give an update about DFTK in a talk titled DFTK.jl: 5 years of a multidisciplinary electronic-structure code (abstract). [Slides] [Code] [Youtube Recording]
31.07.2024: New publication Today our paper ddX: Polarizable Continuum Solvation from Small Molecules to Proteins is published in WIREs Computational Molecular Science.
04.07.2024: New publication Today our paper Multitask methods for predicting molecular properties from heterogeneous data is published in the Journal of Chemical Physics.
05.06 - 07.06.2024 Our group participates in the workshop Optimization Techniques in Quantum Chemistry at RWTH Aachen. At the workshop Michael will present on Reliable and efficient methods for computing DFT properties and derivatives [Slides]
03.06.2024 Michael co-organises the minisymposium Composable Julia Software in Atomistic Materials Modeling (jointly with Rachel Kurchin) at the Platform for Advanced Scientific Computing (PASC) conference in Zürich, Switzerland.
13.05.2024 - 17.05.2024 Jointly with Eric Cancès and Antoine Levitt Michael co-organises a minitutorial Linear Algebra Challenges in Electronic Structure Simulations at SIAM Linear Algebra (SIAM LA) in Paris, France. [Tutorial material]
Later in the week Michael will also speak about An Adaptive Line Search for Self-Consistent Field Problems of Electronic Structure Theory in the minisymposium Eigenvector-Dependent Nonlinear Eigenvalue Problems and Applications. [Slides]
01.04.2024 Anna Paulish joins our group as a PhD student. Welcome Anna! We look forward to our part in your scientific explorations in the years to come.
18.03.2024 - 22.03.2024 The MatMat group attends the 94th annual meeting of the German Association of Applied Mathematics and Mechanics (GAMM) in Magdeburg, Germany. This year Michael co-organises the section Modelling, analysis and simulation of molecular systems (with Sebastian Matera). Due to many strong submissions there are over 12 hours of talks about electronic structures and atomistic modelling taking place at GAMM !
13.03.2024: Michael gives his inaugural lecture, speaking about Robust error-controlled materials simulations. The talk will be transmitted live via zoom. See the memento page for further details and please register here. [Slides]
19.02.2024 Today Yongjoong Shin joins us as a master student for the upcoming semester. Welcome Shin to the mathy side of materials modelling !
19.02.2024 - 23.02.2024 The MatMat group participates in the CECAM-Psik workshop on electronic structure software development taking place in CECAM HQ in Lausanne. As part of the meeting Michael will on Fostering Interdisciplinary Research in Materials Modelling by Composable Julia Software. [Slides]
15.02.2024 Michael has been invited to give a talk at the Universität Freiburg chemistry department seminar. He will talk about A Mathematical Viewpoint on Robustness and Efficiency in First-Principle Simulations. [Slides]
21.11.2023 Michael takes part in the Theory Lunch Seminar series at EPFL and gives a talk on Towards robust error control for high-throughput materials simulations [Slides] [Demo]
01.11.2023 Today we welcome Dr. Cédric Travelletti to our group. All the best and happy beginnings! We we hope you'll like doing our mathy way of doing materials science.
19.09.2023 Today our group welcomes two master students, Bruno Ploumhans and Bonan Sun, who will stay with us for the upcoming autumn semester. We hope you will enjoy your time with us with some great insights into DFT and materials modelling.
01.09.2023 Niklas Schmitz joins our group as a PhD student. Welcome Niklas and we look forward to discussions and some great science over the next years.
25.07.2023 - 29.07.2023 Michael is part of the organising committee of JuliaCon 2023, the annual conference of the community of the Julia programming language. This year it finally resumes to an in-person conference, this time in Cambridge, United States. For the second time in a row Michael has taken the position as program co-chair. Additionally he will present, together with Paul Brehmer, on Surrogatising quantum spin systems using reduced order models. [Slides] [Recording]
27.06.2023 Michael co-organises the minisymposium Interdisciplinary Challenges in Multiscale Materials Modeling at the Platform for Advanced Scientific Computing (PASC) conference in Davos, Switzerland. As part of the minisymposium he will present on Fostering Interdisciplinary Research in Materials Modelling by Composable Julia Software. [Slides]
05.06.2023 - 08.06.2023 Michael attends the Numerical Methods in Quantum Chemistry 2023 in Tromsø, Norway, where he is invited to give a talk titled Efficient response property calculations for density-functional theory. [Slides]
30.05.2023 - 02.06.2023 At the 93rd annual meeting of the German Association of Applied Mathematics and Mechanics (GAMM) in Dresden, Germany Michael gives a talk titled Accelerating mathematical developments in materials modelling by composable software as part of the section Modelling, analysis and simulation of molecular systems. [Slides]
24.05.2023 Our group hosts a seminar Julia for Materials Modelling. In the form of interactive Pluto notebooks Michael discusses the suitability of Julia for atomistic materials modelling and provides an overview of the current state of Julia tools in this field. [Lecture notes] [Recording]
08.05.2023 Michael gives a talk titled An interdisciplinary perspective on robust materials simulations at the Get to know your neighbors seminar series at the center for intelligent systems at EPFL. [Slides] [Recording]
