Mathematics for Materials Modelling group

PASC Minisymposium: Advancing atomistic materials modeling

Mon, 29 Jun 2026 00:00:00 +0000

PASC Minisymposium: Advancing atomistic materials modeling

29.06.2026 Michael co-organises the minisymposium Advancing atomistic materials modeling with GPUs, novel algorithms, and error-controlled methods (jointly with Laura Grigori, EPFL, and Iurii Timrov, PSI) at the Platform for Advanced Scientific Computing (PASC) conference in Bern, Switzerland.

Aachen Workshop on Analysis and Simulation of Quantum and Molecular Systems

Tue, 26 May 2026 00:00:00 +0000

Aachen Workshop on Analysis and Simulation of Quantum and Molecular Systems

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26.05.2026 - 29.05.2026 Michael has been invited to the workshop Analysis and Simulation of Quantum and Molecular Systems in Aachen, Germany.

Oslo Workshop on Foundations and Extensions of DFT

Mon, 20 Apr 2026 00:00:00 +0000

Oslo Workshop on Foundations and Extensions of DFT

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20.04.2026 - 24.04.2026 The MatMat group attends the workshop on the Foundations and Extensions of Density-Functional Theory in Oslo, Norway. Michael will give an invited talk titled Basis set error estimation in plane-wave density-functional theory and Niklas will speak about his recent work on algorithmic differentiation for density-functional theory.

[Slides Michael]

Swiss Numerics Day 2026

Fri, 10 Apr 2026 00:00:00 +0000

Swiss Numerics Day 2026

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10.04.2026 This year's Swiss Numerics Day meeting takes place at ETH Zürich, where Michael will present on Kohn-Sham Density-Functional Theory: Perspectives on various inverse problems. In this presentation he discusses recent work on Moreau-Yosida Regularization in Density-Functional Theory and its use for inverse problems in the Kohn-Sham DFT setting. [Slides]

New Publication: Perspective on Moreau-Yosida Regularization in Density-Functional Theory

Mon, 06 Apr 2026 00:00:00 +0000

New Publication: Perspective on Moreau-Yosida Regularization in Density-Functional Theory

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06.04.2026: New publication Today our article Perspective on Moreau–Yosida regularization in density-functional theory has been published in Electronic Structure.

GAMM annual meeting

Mon, 16 Mar 2026 00:00:00 +0000

GAMM annual meeting

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16.03.2026 - 20.03.2026 The MatMat group attends the 96th annual meeting of the German Association of Applied Mathematics and Mechanics (GAMM) in Stuttgart, Germany. As part of the session Modelling, analysis and simulation of molecular systems Michael will speak about Algorithmic differentiation for plane-wave DFT and Bruno will speak about Quantification of Discretization Error in Plane-Wave Density Functional Theory. [Slides Michael], [Slides Bruno]

Noé Blassel and Benedikt Menges join our group

Sun, 01 Feb 2026 00:00:00 +0000

Noé Blassel and Benedikt Menges join our group

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01.02.2026 Today we have two new group members join us for their next academic endeavours: Dr. Noé Blassel joins us as a PostDoc and Benedikt Menges as a new doctoral candidate. Welcome to both!

Talk at CECAM atomistic ML meeting

Mon, 19 Jan 2026 00:00:00 +0000

Talk at CECAM atomistic ML meeting

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19.01 - 21.01.2026 Michael will speak at the CECAM workshop A roadmap for an atomistic machine learning software ecosystem. In his contribution he will provide an overview of Atomistic modelling using the Julia language: Software integration across research communities. [Slides]

DFTK included in virtual oxide verification study

Fri, 16 Jan 2026 00:00:00 +0000

DFTK included in virtual oxide verification study

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15.01.2026 Recently Bruno Ploumhans from our team has been running the virtual oxide verification study by Bosoni et. al. with the density-functional toolkit (DFTK). Our code is now fully included in the interactive results shown on https://acwf-verification.materialscloud.org/. General agreement with other codes is excellent, save a few examples on the bottom right of the periodic table, where we are currently investigating the deviations.

Our publication on algorithmic differentiation for plane-wave DFT featured as MARVEL highlight

Thu, 15 Jan 2026 00:00:00 +0000

Our publication on algorithmic differentiation for plane-wave DFT featured as MARVEL highlight

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13.01.2026 Our work on Algorithmic Differentiation for plane-wave DFT has been featured as a scientific highlight from the MARVEL collaboration: see the article by Nicola Nosengo.

Merry Christmas 2025

Fri, 12 Dec 2025 00:00:00 +0000

Merry Christmas 2025

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12.12.2025 Today we had our annual Christmas dinner with the group. This time in the Peruvian restaurant Guanaco in Morges, which we all agreed to be a nice discovery. Delicious food and an authentic atmosphere, including a few into the kitchen, where our dish was prepared in front of our eyes –- the occasional open flame :).

28th EuroAD workshop

Mon, 08 Dec 2025 00:00:00 +0000

28th EuroAD workshop

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08.12.-10.12.2025 Niklas Schmitz is giving a contributed talk at the 28th EuroAD workshop at CERN. He will talk about Algorithmic Differentiation for plane-wave DFT based on our recent article in npj Computational Materials.

[Slides]

New Publication: Algorithmic Differentiation for plane-wave DFT

Thu, 04 Dec 2025 00:00:00 +0000

New Publication: Algorithmic Differentiation for plane-wave DFT

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04.12.2025: New publication Today our article Algorithmic Differentiation for plane-wave DFT: materials design, error control and learning model parameters has been published in npj Computational Materials.

[Paper] [Code]

CECAM: Uncertainty quantification in atomistic modeling

Tue, 25 Nov 2025 00:00:00 +0000

CECAM: Uncertainty quantification in atomistic modeling

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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.

During the conference Niklas Schmitz will give a tutorial on Uncertainty quantification methods for density-functional theory based on our recent preprint.

[Code] [Slides]

University of Augsburg: Inverse DFT problems

Tue, 04 Nov 2025 00:00:00 +0000

University of Augsburg: Inverse DFT problems

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04.11.2025 Michael has been invited to the University of Augsburg in Bavaria, Germany to give a talk in the seminar of the group of Daniel Petersheim. His talk is titled Kohn-Sham Density-Functional Theory: Perspectives on various inverse problems and he talk about inverse problems in Kohn-Sham DFT, such as learning the exchange-correlation potential, or the Kohn-Sham potential knowing only physical observables such as the optimised structure or the electron density.

[Slides]

Rensselaer Polytechnic Institute: Inverse DFT problems

Wed, 15 Oct 2025 00:00:00 +0000

Rensselaer Polytechnic Institute: Inverse DFT problems

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15.10.2025 Michael has been invited to Rensselaer Polytechnic Institute (RPI) in Troy, New York to give a talk in the Mathematical Sciences Seminar Series. In his talk titled Kohn-Sham Density-Functional Theory: Perspectives on various inverse problems Michael will talk about inverse problems in Kohn-Sham DFT, such as learning the exchange-correlation potential, or the Kohn-Sham potential knowing only physical observables such as the optimised structure or the electron density.

[Slides]

IPAM: Bridging Scales from Atomistic to Continuum in Electrochemical Systems

Mon, 06 Oct 2025 00:00:00 +0000

IPAM: Bridging Scales from Atomistic to Continuum in Electrochemical Systems

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06.10.2025 - 10.10.2025 Michael has been invited to the workshop Bridging Scales from Atomistic to Continuum in Electrochemical Systems at the Institute of pure and applied mathematics (IPAM) at UCLA, Los Angeles, California. At the workshop he will give a talk about Algorithmic differentiation in plane-wave DFT including a few hands-on examples. A recording is available on youtube.

[Slides] [Demo AD] [Demo Inverse design] [Demo on DFTK] [Youtube recording]

MICDE: Algorithmic differentiation in plane-wave DFT

Thu, 02 Oct 2025 00:00:00 +0000

MICDE: Algorithmic differentiation in plane-wave DFT

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02.10.2025 Michael gives a seminar talk at the Michigan Institute for Computational Discovery and Engineering (MICDE) of the University of Michigan. He will talk about Algorithmic differentiation in plane-wave DFT. A recording is available on youtube.

[Slides] [Demo] [Youtube recording]

Nathanael Bosch joins our group

Wed, 01 Oct 2025 00:00:00 +0000

Nathanael Bosch joins our group

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01.10.2025 Today Dr. Nathanael Bosch starts in our group as a PostDoc. We hope you'll have a smooth start and we look forward to all the many questions we will ask ourselves in the next years.

1st DFTK developers meeting

Fri, 05 Sep 2025 00:00:00 +0000

1st DFTK developers meeting

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03.09 - 05.09.2025 This week the first developer meeting of the Density-Functional ToolKit community took place at the University Paris-Saclay in Orsay. We had a nice few days of hacking and brainstorming about future developments. Thanks to everyone who made it:

Psi-k conference 2025

Mon, 25 Aug 2025 00:00:00 +0000

Psi-k conference 2025

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25.08 - 28.08.2025 The MatMat group will attend the Psi-k conference in Lausanne, Switzerland. Michael is co-organising two sessions at the conference, one on Modern collaborative electronic structure development (B3) and one on Sharing software development practices across communities (B7).

On top of multiple posters there will also be two lectures about our research. One by Augustin Bussy on DFTK.jl: A flexible and performant DFT code written in Julia (Wednesday morning, B7) and one by Michael on Quantifying errors in DFT simulations: towards reducing first-principle accuracy without harm (Monday morning, B1). [Slides]

DTU: Robust error-controlled materials simulations

Mon, 18 Aug 2025 00:00:00 +0000

DTU: Robust error-controlled materials simulations

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18.08.2025 Michael to gives a seminar talk at DTU's Computational Atomic-scale Materials Design group. He will talk about Algorithmic differentiation in plane-wave DFT. [Slides] [Demo]

Invited talk at CECAM-ASE meeting

Tue, 24 Jun 2025 00:00:00 +0000

Invited talk at CECAM-ASE meeting

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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 the JuliaMolSim ecosystem for atomistic modelling in Julia and its integration with the ASE python world. [Slides] [Demo]

Invited talk at third general meeting of GDR NBODY

Mon, 16 Jun 2025 00:00:00 +0000

Invited talk at third general meeting of GDR NBODY

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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. He will give a talk titled Efficient and flexible computation of response properties in DFT. [Slides] [Demo]

New Publication: Kohn-Sham inversion with mathematical guarantees

Wed, 28 May 2025 00:00:00 +0000

New Publication: Kohn-Sham inversion with mathematical guarantees

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28.05.2025: New publication Today our paper Kohn-Sham inversion with mathematical guarantees has been published in Physical Review B. This article is the outcome of a fun collaboration with the group of Andre Laestadius from Oslo Mettropolitan University (OsloMet), which came to life during a 2-week research stay in Oberwolfach.

Mathematical Methods in Quantum Chemistry

Sun, 09 Mar 2025 00:00:00 +0000

Mathematical Methods in Quantum Chemistry

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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)

Invited talk at DFT and AI learning from each other

Mon, 03 Mar 2025 00:00:00 +0000

Invited talk at DFT and AI learning from each other

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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]

Julia for numerical problems in quantum and solid-state physics

Thu, 13 Feb 2025 00:00:00 +0000

Julia for numerical problems in quantum and solid-state physics

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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.

Shapes Symposium: Youtube recording

Wed, 12 Feb 2025 00:00:00 +0000

Shapes Symposium: Youtube recording

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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.

Exhibition Shapes in the Media

Tue, 11 Feb 2025 00:00:00 +0000

Exhibition Shapes in the Media

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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.

Exhibition Shapes: Patterns in Art and Science

Thu, 16 Jan 2025 00:00:00 +0000

Exhibition Shapes: Patterns in Art and Science

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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)

Oslo workshop on Quantum Theory

Tue, 03 Dec 2024 00:00:00 +0000

Oslo workshop on Quantum Theory

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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]

Julia for numerical problems in quantum and solid-state physics

Tue, 26 Nov 2024 00:00:00 +0000

Julia for numerical problems in quantum and solid-state physics

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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:

IMX Seminar: Novel mathematics to discover novel materials

Mon, 25 Nov 2024 00:00:00 +0000

IMX Seminar: Novel mathematics to discover novel materials

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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]

Warwick: Robust error-controlled materials simulations

Mon, 11 Nov 2024 00:00:00 +0000

Warwick: Robust error-controlled materials simulations

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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]

Ivan Maliyov joins our group

Fri, 01 Nov 2024 00:00:00 +0000

Ivan Maliyov joins our group

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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.

MolSSI workshop: Hands-on presentation of DFTK

Mon, 21 Oct 2024 00:00:00 +0000

MolSSI workshop: Hands-on presentation of DFTK

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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]

MANUEL: Invited talk on AD and DFT derivatives

Mon, 16 Sep 2024 00:00:00 +0000

MANUEL: Invited talk on AD and DFT derivatives

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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]

Bruno Ploumhans joins our group

Sun, 15 Sep 2024 00:00:00 +0000

Bruno Ploumhans joins our group

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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.

Moansi UQ workshop: Uncertainty Quantification in Molecular Simulation

Fri, 30 Aug 2024 00:00:00 +0000

Moansi UQ workshop: Uncertainty Quantification in Molecular Simulation

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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.

MPI Magdeburg: Reliable methods for DFT derivatives

Wed, 28 Aug 2024 00:00:00 +0000

MPI Magdeburg: Reliable methods for DFT derivatives

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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]

JuliaCon keynote talk on Materials Modeling

Wed, 10 Jul 2024 00:00:00 +0000

JuliaCon keynote talk on Materials Modeling

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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]

New Publication: ddx: Continuum solvation from Small Molecules to Proteins

Mon, 08 Jul 2024 00:00:00 +0000

New Publication: ddx: Continuum solvation from Small Molecules to Proteins

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31.07.2024: New publication Today our paper ddX: Polarizable Continuum Solvation from Small Molecules to Proteins is published in WIREs Computational Molecular Science.

New Publication: Multitask methods for molecular properties

Thu, 04 Jul 2024 00:00:00 +0000

New Publication: Multitask methods for molecular properties

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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.

Optimization Techniques in Quantum Chemistry

Wed, 05 Jun 2024 00:00:00 +0000

Optimization Techniques in Quantum Chemistry

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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]

PASC Minisymposium: Julia for atomistic modelling

Mon, 03 Jun 2024 00:00:00 +0000

PASC Minisymposium: Julia for atomistic modelling

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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.

SIAM LA: Minitutorial on electronic structure simulations

Mon, 13 May 2024 00:00:00 +0000

SIAM LA: Minitutorial on electronic structure simulations

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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]

Anna Paulish joins our group

Mon, 01 Apr 2024 00:00:00 +0000

Anna Paulish joins our group

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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.

GAMM Accelerating mathematical developments in materials modelling

Mon, 18 Mar 2024 00:00:00 +0000

GAMM Accelerating mathematical developments in materials modelling

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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 !