The NOMAD Laboratory
Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin
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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.
Lunch talks [L] are announced individually.
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 theory outing).
- Try to introduce your topic in a way that colleagues from slightly different backgrounds can follow.
The coffee talks are organized by the group leader Thomas Purcell, and the group leader Christian Carbogno. Coffee talks are mainly given by PhD students in the department. Students are encouraged to apply for a slot and each student 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 purcell@fhi-berlin.mpg.de or carbogno@fhi-berlin.mpg.de
Upcoming Coffee Talks
2023/2024
| Date |
Speaker(s) | |
| 03 April 2023 | Kisung Kang |
|
| 10 April 2023 |
Evgeny Moerman |
|
| 17 April 2023 |
Participants of DPG/APS Meeting 2023 |
DPG/ APS Meeting Summary |
Past Coffee Talks
2023
| Date | Speaker(s) | Title and Slides |
| 06 February 2023 | Elia Stocco | Magnetic molecules and ferroelectric solids: material properties from advanced simulations based on density-functional theory |
| 23 January 2023 | Kisung Kang | Spontaneous Electrical Polarization in Different Phases of Perovskite NaNbO3 |
| 09 January 2023 | Qaem Hassanzada | Ab Initio Modeling and Understanding of Epitaxial Growth of Gallium Oxide |
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 |