The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

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​ a​nd​ 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


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


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


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++


Speaker(s) Title and Slides
01 November Maria Dragoumi    Single-particle excitation energies from second-order MBPT: the effect of Coulomb singularity
18 October Somayeh Faraji Nafchi Critical assessment of the performance of mBEEF and RPBE XC functionals for C2H2 and C2H4 adsorption on transition metal surfaces
04 October Ray Miyazaki DFT mechanistic study on the heterogeneous gold catalysis: the role of the support material for the C-H bond activation
23 August Markus Kuehbach Open-source software tools for computational geometry and spatial object intersection analyses for point cloud data
23 August Xiaojuan Hu FFAFFURR: a global parametrization tool of force fields for specific system
26 July Jingkai Quan Find descriptors of zero-point renormalization by SISSO
12 July Andreas Leitherer Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning
28 June Bo Zhao Study of Gruneisen parameter as anharmonic metric
14 June Konstantin Lion Extended lagrangian BOMD in FHI-aims
31 May Marcel Langer Green-Kubo, message-passing neural networks, and automatic differentiation
17 May Mohammad Nakhaee G0W0 benchmark for zirconium dioxide in FHI-aims
26 April Nikita Rybin From electron-phonon interaction towards charge transport
12 April Herzain Isaac Rivera Arrieta Force correction implementation in FHI-aims


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

Date Speaker(s) Title and Slides Extras
11 November Maja Lenz Introduction to Ontologies  
04 November Marcel Langer IPAM workshop review  
28 October Weiqi Wang Beyond the Microkinetic Modeling : The big data-dirven kinetics for theoretical catalysis  
23 September Xiaojuan Hu Cation-peptide forcefield parametrization  
16 September Marcel Langer Machine Learning Toolchaining  
19 August Zhenkun Yuan Spontaneous polarization in solids and its computation in FHIaims  
05 August Florian Knoop hiLDe: a toolbox for lattice dynamics investigations  
29 July Daniel Speckhard Error Bars and Inference in Heterogenous DFT Data  
22 July Andreas Leitherer Crystal graph convolutional neural networks  
15 July Dima Maksimov Short overview of dimensionality reduction techniques Notebook
08 July Maria Dragoumi Coulomb matrix in localized basis: How to deal with singularity in extended systems  
01 July Emre Ahmetcik Chemically Transferable Potentials  
17 June Sheng Bi Self-Interaction Correction Constraint and Rotation Symmetry in Molecules and Solids  
03 June Benjamin Regler Towards interpretable machine learning for materials science  
27 May Yair Litman Temperature Dependence of the Vibrational Spectrum of Porphycene  
20 May Matthias Scheffler Data-Driven Materials Science And Its FAIR Data Infrastructure  
13 May Jong Hyun Jung First-principles study on Exfoliation Energies of Layered Materials  
06 May Hagen-Henrik Kowalski Quantum Nuclear Effects in Thermal Transport  
29 April Olle Hellman ... why rock-salt compounds are so strange  

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