Official Coffee
NOMAD Laboratory "Official Remote Coffee Talk"
Thirty-minute informal talks
The coffee talks take place on Mondays at 15:30 as a hybrid meeting: in person in the common room (on the first floor) in Dahlem and via Zoom on the internet.
Please prepare coffee roughly at 15:15 and join the zoom meeting at about 15:25.
Talks should be about 15 minutes long + 10-15 minutes discussion.
Goals of a Coffee Talk:
- Describe challenges and open questions involving your possibly ongoing and unfinished project(s),
- present short reviews of relevant literature,
- summarize and highlight aspects of your recent publications, and
- report interesting work you saw in conferences or workshops
Good Practices in your Coffee Talk:
- The talk should take less than 20 minutes
- Invite the department to your talk, announcing the title or sketching the topic briefly
- Share the slides of your talk with the department members.
- Try to avoid abbreviations and acronyms like TRPMD, MBTR etc. DFT might be ok
- Avoid to present talks you will present to the institute anyhow (DPG rehearsals and NOMAD outing)
- Try to introduce your topic in a way that colleagues from slightly different backgrounds can follow
All are encouraged to apply for a slot and each one should present at least one coffee talk per year. You can contact any of us by coming to our offices or sending an e-mail to douedari@fhi.mpg.de.
Upcoming Coffee Talks
2026
| Date | Speaker(s) | |
| 12 March 2026 14:30 |
MS1P Team | FHI-aims monthly meeting |
| 25 February 2026 10:00 |
Participants of DPG/APS Meeting 2026 | Rehearsals for Participants of DPG/APS Meeting 2026 |
| 24 February 2026 10:00 |
Participants of DPG/APS Meeting 2026 | Rehearsals for Participants of DPG/APS Meeting 2026 |
| 29 January 2026 15:30 |
MS1P Team | FHI-aims monthly meeting |
Past Coffee Talks
2025
| Date | Speaker(s) | |
| 18 December 2025 14:30 |
MS1P Team | FHI-aims monthly meeting |
| 12 November 2025 14:30 |
MS1P Team | FHI-aims monthly meeting |
| 20 October 2025 15:30 |
Xuhao Wan | Deep Learning Electronic Structure Methods for Transport Property Prediction |
| 1 October 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 20 August 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 15 August 2025 16:00 |
Prof. Wei Ren | AI-Driven Design of Dielectric/Ferroelectric Properties and Prediction of Electronic Structures |
| 24 July 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 23 June 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 5 June 2025 11:00 |
Dr. Sergey Pozdnyakov | Point Edge Transformer |
| 28 May 2025 15:30 |
Dr. Sreejani Karmakar | Discovering Photocatalysts: First-principle and Artificial Intelligence Approaches |
| 24 April 2025 10:15 |
Prof. Turab Lookman | Guiding Experiments in Materials Science Using Information Driven Approaches Based on Data as well as Theory |
| 15 April 2025 10:15 |
Dr. Alastair Price | Accurate and Transferable DFT: Machine-Learned aPBE0 and Physics-Based XDM in FHI-aims |
| 14 April 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 3 April 2025 |
Participants of DPG/APS Meeting 2025 | DPG/ APS Meeting Summary 2025 |
| 3 March 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 20 February 2025 11:00 |
Participants of DPG/APS Meeting 2025 | Rehearsals for Participants of DPG/APS Meeting 2025 |
| 19 February 2025 11:00 |
Participants of DPG/APS Meeting 2025 | Rehearsals for Participants of DPG/APS Meeting 2025 |
| 18 February 2025 11:00 |
Participants of DPG/APS Meeting 2025 | Rehearsals for Participants of DPG/APS Meeting 2025 |
| 17 February 2025 11:00 |
Participants of DPG/APS Meeting 2025 | Rehearsals for Participants of DPG/APS Meeting 2025 |
| 14 February 2025 11:00 |
Participants of DPG/APS Meeting 2025 | Rehearsals for Participants of DPG/APS Meeting 2025 |
| 13 February 2025 11:00 |
Participants of DPG/APS Meeting 2025 | Rehearsals for Participants of DPG/APS Meeting 2025 |
| 23 January 2025 15:30 |
MS1P Team | FHI-aims monthly meeting |
2024
| Date |
Speaker(s) | |
| 11 December 2024 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 28 November 2024 10:15 |
Prof. Jiong Yang | Electron and Phonon Transport for Bulk Thermoelectrics, From High-Throughput Screening, Machine Learning Potential, to Electron-Phonon Renormalization |
| 11 November 2024 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 29 October 2024 |
Stefano Curtarolo | From BIG-Data to HOT-Extreme-Properties of High-Entropy Carbides, Carbo-Nitrides and Borides |
| 14 October 2024 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 16 September 2024 15:30 |
MS1P Team | FHI-aims monthly meeting |
| 12 August 2024 | Florian Knoop | Raman scattering in solids from first principles |
| 15 July 2024 |
Florian Knoop | Crystal Symmetry Detection, Dymmetry Refinement, and Symmetry-Preserving Relaxation with FHI-vibes |
| 24 June 2024 | Parrydeep Sachdeva | Understanding resistive switching in oxides |
| 17 June 2024 | Manoj Dey | Artificial Intelligence Driven Discovery of Atomristor Materials |
|
10 June 2024 |
Martin Fitzner & Gerit Brandenburg | Seminar on: From BayBE Steps to Giant Leaps - Industrial Applications of Modern Bayesian Optimization |
|
03 June 2024 |
Fang Han Lim (Edward) |
A brief introduction of Generative Adversarial Network for superconductors |
|
27 May 2024 |
James Green | |
|
26 April 2024 |
Daniel Schmidt | |
|
22 April 2024 |
Participants of DPG/APS Meeting 2024 | |
|
14 March 2024 |
Participants of DPG/APS Meeting 2024 |
Rehearsals for Participants of DPG/APS Meeting 2024 |
| 26 February - 27 February 2024 | Participants of DPG/APS Meeting 2024 |
Rehearsals for Participants of DPG/APS Meeting 2024 |
| 19 February - 21 February 2024 | Participants of DPG/APS Meeting 2024 |
Rehearsals for Participants of DPG/APS Meeting 2024 |
2023
2022
| Date |
Speaker(s) | Title and Slides |
| 19 December |
Akhil S. Nair | Non-local DFT Approach for the Discovery of Stable Water Splitting Catalysts |
| 28 November | Florian Fiebig | Feasible Predictions of Thermoelecrical Properties including Anharmonic Effects? |
| 14 November | Shuo Zhao | Streamlining High-Throughput Ab Initio Green Kubo Calculations: The Example of Ga2O3 |
| 31 October | Shuaihua Lu | Uncertainty Estimates of Machine Learning Models |
| 24 October | Simon Teshuva | |
| 17 October | Wahib Aggoune | Memristor Materials by Design (MeMabyDe) |
| 12 September | Yi Yao | Optimization of SISSO++ |
2021
2020
| Date |
Speaker(s) | Title and Slides |
| 28 September | Eugen Moerman | Periodic Coupled Cluster and Exascale |
| 11 May | Herzain Isaac Rivera Arrieta | Highly Accurate Calculations for the Methane-Water Complex |
| 27 April | Alaa Akkoush | Surface Enhanced Raman Spectra |
Winter term 2019/2020
| Date | Speaker(s) | Title and Slides |
| 17 Februar 2020 | Luigi Sbailò | Neural Mode Jump Monte Carlo |
| 09 December 2019 |
Florian Knoop | ASE workshop review |
Summer term 2019
Winter term 2018/2019
| Date | Speaker(s) | Title and Slides |
| 11 February 2019 |
Karen Fidanyan | Nuclear quantum effects in adsorption |
| 28 November 2018 |
Jan Hermann | Mona: Calculation framework for reproducible science |
| 05 November 2018 |
Thomas Purcell | Materials Fingerprinting |
Summer term 2018
| Date | Speaker(s) | Title and Slides | Extras |
| 22 October | Xiangyue Liu | Comparison Between Cluster Expansion and MBTR for Modeling Configurational Disorder in Alloys | |
| 15 October | Weiqi Wang | Bayesian inference in machine learning: an example | |
| 08 October | Hagen-Henrik Kowalski | Quantum Nuclear Effects in Thermal Transport | |
| 01 October | Xiaojuan Hu | System-Specific Metal-Cation Force Fields | |
| 24 September | Fabio Hernandez | Speeding up Variational QMC with Machine Learning | |
| 10 September | Andreas Leitherer | Robust crystal-structure classification using SOAP | |
| 20 August | Sheng Bi | Constraints for DFT Functionals | |
| 24 July | Yuanyuan Yair | Fun in China (YY), China as Tourist (YL) | Restaurants in Bejing |
| 17 July | Marios Zacharias | Temperature dependent optical spectra and band structures using the special configuration method | |
| 02 July | Maja Lenz | Symmetry-constrained Relaxation |
Spring term 2018
| Date | Speaker(s) | Title and Slides | Extras |
| 25 June | Emre Ahmetcik | QUIP (QUantum mechanics and Interatomic Potentials) for extracting materials descriptors (see link) | Notebook as: Link, Download |
| 18 June | Niklas Menzel | Electron Density Prediction | |
| 11 June | Nathaniel + Danilo | How DFPT in FHI-aims will change the world | |
| 04 June | Yair Litman | i-PI 2.0: A universal Force Engine for Advanced Molecular Simulations | |
| 28 May | Yasemin Basdogan | Paramedic Treatment for Modeling Solvated Chemical Reaction Mechanisms | |
| 14 May | Ask Hjorth Larsen | Brief Intro to ASE | |
| 07 May | Johanna Klyne | Chirality recognition of protonated glutamic acid dimers | |
| 23 April | Marcel Langer | Machine Learning for Crystal Structure Prediction | |
| 26 March | Florian Knoop | A Linear Algebra Approach towards Symmetry in Physical Problems | Notebook |
Winter term 2017/2018
| Date | Speaker(s) | Title |
| 12 February 2018 | Maria Dragoumi | First-principles Simulations of Small Polarons in Ionic Crystals |
| 29 January 2018 | Zhong-Kang Han | Oxidation of transition metal surfaces |
| 15 January 2018 | ZhenKun Yuan | Towards Ab initio Calculations of the Electrical Conductivity in Crystalline Solids |
| 04 December 2017 | Benjamin Regler | Autonomous subspace selection of physically meaningful properties (features) |
| 13 November 2017 | Dmitrii Maksimov | Characterization and prediction of peptide structures on inorganic surfaces |
Spring term 2016
| Date | Speaker(s) | Title |
| 11 July 2016 | Arnab Kar | Crystal structure prediction with machine learning: exploring stable and metastable states |
| 20 June 2016 | Angelo | Structural-similarity tool for the NOMAD Laboratory |
Spring term 2015
| Date | Speaker(s) | Title |
| 20 August 2015 | Xiangyue | Periodic implementation of MP2 perturbation theory in the framework of numeric atom-center orbital basis sets |
| 17 August 2015 | Salih | Numeric atom-centered orbital basis set with correlation consistency for 3d transition metals |
| 10 August 2015 | Weiqi | Electronic structure theory and molecular dynamics for heterogeneous catalysis |
| 29 June 2015 | Lydia | Graphene Engineering: An ab initio Study of the Thermodynamic Stability of Epitaxial Graphene |
| 08 May 2015 | Chenchen | Assessment of Density-Functional Theory Challenges by Compressed Sensing |
Spring term 2014
| Date | Speaker(s) | Title |
| 05 May 2014 | Xunhua and Rene | Aftertalks |
| 08 May 2014 | Alex, Jan, Tanja | Aftertalks |
| 12 May 2014 | Heiko | Adaptive multi-resolution basis set for electron-photon interactions in quantum electrodynamics |
| 19 May 2014 | Markus, Mateusz, Adriana | Aftertalks |
| 26 May 2014 | Arvid, Hongui, Wael | Aftertalks |
| 02 June 2014 | Sebastián V | Applying ELI to unravel the chemical bonding behind CO adsorption on GaPd |
| 05 June 2014 | Saswata, Amrita, Susmita | Aftertalks |
| 12 June 2014 | Aliaksei | Theoretical simulations of CO2 methanation on Ni/MgO and Ru/Ni/MgO solid solutions |
| 30 June 2014 | Lydia, Björn | Aftertalks |
Spring term 2013
| Date | Speaker(s) | Title |
| 25 March 2013 | Igor | Numeric atom-centered basis set with valence correlation consistency from H to Ar |
| 29 April 2013 | Norina | Concentrations of vacancies at metal oxide surfaces - Case Study of MgO (100) |
| 07 May 2013 | Carsten | How cations change peptide structure -- Insights from theoretical and experimental infrared spectroscopy |
Fall term 2012
| Date | Speaker(s) | Title |
| 03 September 2012 | Christoph Wehmeyer | Employing natural search strategies for complex optimization problems |
| 10 September 2012 | Eric | Evolutionary Free-Energy Global Minimum Search for Atomic Clusters |
| 17 September 2012 | Johannes | Towards the Regularisation of the N-Body Problem in Quantum Mechanics |
| 24 September 2012 | Alexander K | To the self consistent GW and beyond |
| 01 October 2012 | Yingyu | A Brief Introduction to NEB |
| 15 October 2012 | Tanja | Extracting many-body populations and coherences from pump-probe spectroscopy |
| 22 October 2012 | Nicola | The Role of van der Waals Interactions for Model Hybrid Inorganic/Organic Systems (HIOS) |
| 29 October 2012 | Guo-Xu | Understanding the role of vdW forces for the cohesive properties of solids |
| 05 November 2012 | Yang | Beyond Born-Oppenheimer: Nonadiabatic Dynamics |
| 12 November 2012 | Heiko & Steffen | Special discussion: Current queue structure and resource allocation on THNEC |
| 19 November 2012 | Adriana | A conformational search strategy for organic molecules - application to catalyst design |
| 03 December 2012 | Wei | Precursor and chemisorption state for organic molecules on transition-metal surfaces |
| 17 December 2012 | Saswata | Stability and Meta-Stability of MgM Ox clusters in Reactive Environment: Fundamental Issues and Challenges |
| 14 January 2013 | Tom Berlijn | Wannier Function Based First Principles Methods for Disordered Systems |
| 28 January 2013 | Honghui | Electron-phonon coupling at hybrid inorganic/organic interfaces |
| 18 February 2013 | Mark | Towards periodic RPA in FHI-aims |
| 25 February 2013 | Alex Mazheika | Adsorption of Ag clusters on TiO2 surface and NO-conversion on such systems |
Spring term 2012
| Date | Speaker(s) | Title |
| 07 May 2012 | Xunhua | Genetic algorithm for adsorbed molecules at low coverages |
| 14 May 2012 | Matti | Ion-peptide interaction |
| 04 June 2012 | Wael | An embedding scheme for first principles electronic structure calculations using DMFT |
| 11 June 2012 | Anthony | Understanding the importance of dispersion interactions in molecular crystals |
| 18 June 2012 | Sergey Filimonov | Nucleation and growth of 2D islands on reconstructed surfaces |
| 25 June 2012 | Suchi | Microsolvation of bio-molecules |
| 02 July 2012 | Katja | A general introduction to machine learning |
| 09 July 2012 | Wang | Quantitative Theory of Physisorption on Graphitic materials: N2 on Graphene and Graphite |
| 16 July 2012 | Alberto | Quantum Monte Carlo study of confined electron systems in presence of Rashba spin-orbit interaction |