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 or

Upcoming Coffee Talks

2022/ 2023
28 NovemberFlorian Fiebig
19 DecemberAkhil S. Nair
9 January 2023Qaem Hassanzada
23 January 2023Kisung Kang

Past Coffee Talks

DateSpeaker(s)Title and Slides
14 NovemberShuo ZhaoStreamlining High-Throughput Ab Initio Green Kubo Calculations: The Example of Ga2O3
31 OctoberShuaihua LuUncertainty Estimates of Machine Learning Models
24 OctoberSimon Teshuva
17 OctoberWahib Aggoune
12 SeptemberYi YaoOptimization of SISSO++
DateSpeaker(s)Title and Slides
1 NovemberMaria DragoumiSingle-particle excitation energies from second-order MBPT: the effect of Coulomb singularity
18 OctoberSomayeh Faraji NafchiCritical assessment of the performance of mBEEF and RPBE XC functionals for C2H2 and C2H4 adsorption on transition metal surfaces
4 OctoberRay MiyazakiDFT mechanistic study on the heterogeneous gold catalysis: the role of the support material for the C-H bond activation
23 AugustMarkus KuehbachOpen-source software tools for computational geometry and spatial object intersection analyses for point cloud data
23 AugustXiaojuan HuFFAFFURR: a global parametrization tool of force fields for specific system
26 JulyJingkai QuanFind descriptors of zero-point renormalization by SISSO
12 JulyAndreas LeithererRobust recognition and exploratory analysis of crystal structures via Bayesian deep learning
28 JuneBo ZhaoStudy of Gruneisen parameter as anharmonic metric
14 JuneKonstantin LionExtended lagrangian BOMD in FHI-aims
31 MayMarcel LangerGreen-Kubo, message-passing neural networks, and automatic differentiation
17 MayMohammad NakhaeeG0W0 benchmark for zirconium dioxide in FHI-aims
26 AprilNikita RybinFrom electron-phonon interaction towards charge transport
12 AprilHerzain Isaac Rivera ArrietaForce correction implementation in FHI-aims

DateSpeaker(s)Title and Slides
28 SeptemberEugen MoermanPeriodic Coupled Cluster and Exascale
11 MayHerzain Isaac Rivera ArrietaHighly Accurate Calculations for the Methane-Water Complex
27 AprilAlaa AkkoushSurface Enhanced Raman Spectra

Winter term 2019/20
DateSpeaker(s)Title and Slides
17 FebruarLuigi SbailòNeural Mode Jump Monte Carlo
09 DecemberFlorian KnoopASE workshop review

Summer term 2019
DateSpeaker(s)Title and SlidesExtras
11 NovemberMaja LenzIntroduction to Ontologies-
04 NovemberMarcel LangerIPAM workshop review-
28 OctoberWeiqi WangBeyond the Microkinetic Modeling : The big data-dirven kinetics for theoretical catalysis-
23 SeptemberXiaojuan HuCation-peptide forcefield parametrization-
16 SeptemberMarcel LangerMachine Learning Toolchaining-
19 AugustZhenkun YuanSpontaneous polarization in solids and its computation in FHIaims-
5 AugustFlorian KnoophiLDe: a toolbox for lattice dynamics investigations-
29 JulyDaniel SpeckhardError Bars and Inference in Heterogenous DFT Data-
22 JulyAndreas LeithererCrystal graph convolutional neural networks-
15 JulyDima MaksimovShort overview of dimensionality reduction techniquesNotebook
8 JulyMaria DragoumiCoulomb matrix in localized basis: How to deal with singularity in extended systems-
1 JulyEmre AhmetcikChemically Transferable Potentials-
17 JuneSheng BiSelf-Interaction Correction Constraint and Rotation Symmetry in Molecules and Solids-
3 JuneBenjamin ReglerTowards interpretable machine learning for materials science-
27 MayYair LitmanTemperature Dependence of the Vibrational Spectrum of Porphycene-
20 MayMatthias SchefflerData-Driven Materials Science And Its FAIR Data Infrastructure-
13 MayJong Hyun JungFirst-principles study on Exfoliation Energies of Layered Materials-
6 MayHagen-Henrik KowalskiQuantum Nuclear Effects in Thermal Transport-
29 AprilOlle Hellman... why rock-salt compounds are so strange -

Winter term 2018/19
DateSpeaker(s)Title and SlidesExtras
11 FebruaryKaren FidanyanNuclear quantum effects in adsorption-
28 November [L]Jan HermannMona: Calculation framework for reproducible science-
05 NovemberThomas PurcellMaterials Fingerprinting-

Summer term 2018
DateSpeaker(s)Title and SlidesExtras
22 OctoberXiangyue LiuComparison Between Cluster Expansion and MBTR for Modeling Configurational Disorder in Alloys-
15 OctoberWeiqi WangBayesian inference in machine learning: an example-
8 OctoberHagen-Henrik KowalskiQuantum Nuclear Effects in Thermal Transport-
1 OctoberXiaojuan HuSystem-Specific Metal-Cation Force Fields-
24 SeptemberFabio HernandezSpeeding up Variational QMC with Machine Learning-
10 SeptemberAndreas LeithererRobust crystal-structure classification using SOAP-
20 AugustSheng BiConstraints for DFT Functionals-
24 JulyYair, YuanyuanFun in China (YY), , China as Tourist (YL),Restaurants in Bejing
17 JulyMarios ZachariasTemperature dependent optical spectra and band structures using the special configuration method-
02 JulyMaja LenzSymmetry-constrained Relaxation-

Spring term 2018
DateSpeaker(s)Title and SlidesExtras
25 JuneEmre AhmetcikQUIP (QUantum mechanics and Interatomic Potentials) for extracting materials descriptorsNotebook as: Link, Download
18 JuneNiklas MenzelElectron Density Prediction-
11 June Nathaniel + DaniloHow DFPT in FHI-aims will change the world-
04 June Yair Litmani-PI 2.0: A universal Force Engine for Advanced Molecular Simulations-
28 May Yasemin BasdoganParamedic Treatment for Modeling Solvated Chemical Reaction Mechanisms-
14 May Ask Hjorth LarsenBrief Intro to ASE-
07 May Johanna KlyneChirality recognition of protonated glutamic acid dimers-
23 April Marcel LangerMachine Learning for Crystal Structure Prediction-
26 March Florian KnoopA Linear Algebra Approach towards Symmetry in Physical ProblemsNotebook

Winter term 2017/2018
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 20/17Benjamin Regler Autonomous subspace selection of physically meaningful properties (features)
13 November 2017Dmitrii Maksimov Characterization and prediction of peptide structures on inorganic surfaces

Spring term 2016
11 July 2016Arnab Kar Crystal structure prediction with machine learning: exploring stable and metastable states
20 June 2016AngeloStructural-similarity tool for the NOMAD Laboratory

Spring term 2015
20 August 2015XiangyuePeriodic implementation of MP2 perturbation theory in the framework of numeric atom-center orbital basis sets
17 August 2015SalihNumeric atom-centered orbital basis set with correlation consistency for 3d transition metals
10 August 2015WeiqiElectronic structure theory and molecular dynamics for heterogeneous catalysis
29 June 2015LydiaGraphene Engineering: An ab initio Study of the Thermodynamic Stability of Epitaxial Graphene
8 May 2015ChenchenAssessment of Density-Functional Theory Challenges by Compressed Sensing
Spring term 2014
5 May 2014Xunhua and ReneAftertalks
8 May 2014Alex, Jan, TanjaAftertalks
12 May 2014HeikoAdaptive multi-resolution basis set for electron-photon interactions in quantum electrodynamics
19 May 2014Markus, Mateusz, AdrianaAftertalks
26 May 2014Arvid, Hongui, WaelAftertalks
2 June 2014Sebastián VApplying ELI to unravel the chemical bonding behind CO adsorption on GaPd
5 June 2014Saswata, Amrita, SusmitaAftertalks
12 June 2014AliakseiTheoretical simulations of CO2 methanation on Ni/MgO and Ru/Ni/MgO solid solutions
30 June 2014Lydia, BjörnAftertalks
Fall term 2013
30 September 2013NorinaConcentration of Point Defects at Surfaces: The Crucial Role of T, p, and Doping
28 October 2013ArvidLocalized Resolution of Identity - Accurate and efficient evaluation of the Coulomb operator for advanced functionals
4 November 2013Matthias RuppIntroduction to Support Vector Machines
2 December 2013Ian HamiltonGold Clusters and Nanostructures: Zero Kelvin and Finite Temperature Calculations
9 December 2013OliverCharge Localization at Inorganic/Organic Interfaces - Partial vs. Integer Charge Transfer
Spring term 2013
25 March 2013IgorNumeric atom-centered basis set with valence correlation consistency from H to Ar
29 April 2013NorinaConcentrations of vacancies at metal oxide surfaces - Case Study of MgO (100)
7 May 2013CarstenHow cations change peptide structure -- Insights from theoretical and experimental infrared spectroscopy
Fall term 2012
3 September 2012Christoph WehmeyerEmploying natural search strategies for complex optimization problems
10 September 2012EricEvolutionary Free-Energy Global Minimum Search for Atomic Clusters
17 September 2012JohannesTowards the Regularisation of the N-Body Problem in Quantum Mechanics
24 September 2012Alexander KTo the self consistent GW and beyond
1 October 2012YingyuA Brief Introduction to NEB
15 October 2012TanjaExtracting many-body populations and coherences from pump-probe spectroscopy
22 October 2012NicolaThe Role of van der Waals Interactions for Model Hybrid Inorganic/Organic Systems (HIOS)
29 October 2012Guo-XuUnderstanding the role of vdW forces for the cohesive properties of solids
5 November 2012YangBeyond Born-Oppenheimer: Nonadiabatic Dynamics
12 November 2012Heiko & SteffenSpecial discussion: Current queue structure and resource allocation on THNEC
19 November 2012AdrianaA conformational search strategy for organic molecules - application to catalyst design
3 December 2012WeiPrecursor and chemisorption state for organic molecules on transition-metal surfaces
17 December 2012SaswataStability and Meta-Stability of MgM Ox clusters in Reactive Environment: Fundamental Issues and Challenges
14 January 2013Tom BerlijnWannier Function Based First Principles Methods for Disordered Systems
28 January 2013HonghuiElectron-phonon coupling at hybrid inorganic/organic interfaces
18 February 2013MarkTowards periodic RPA in FHI-aims
25 February 2013Alex MazheikaAdsorption of Ag clusters on TiO2 surface and NO-conversion on such systems
Spring term 2012
7 May 2012XunhuaGenetic algorithm for adsorbed molecules at low coverages
14 May 2012MattiIon-peptide interaction
4 June 2012WaelAn embedding scheme for first principles electronic structure calculations using DMFT
11 June 2012AnthonyUnderstanding the importance of dispersion interactions in molecular crystals
18 June 2012Sergey FilimonovNucleation and growth of 2D islands on reconstructed surfaces
25 June 2012SuchiMicrosolvation of bio-molecules
2 July 2012KatjaA general introduction to machine learning
9 July 2012WangQuantitative Theory of Physisorption on Graphitic materials: N2 on Graphene and Graphite
16 July 2012AlbertoQuantum Monte Carlo study of confined electron systems in presence of Rashba spin-orbit interaction


Page last modified on November 21, 2022, at 11:26 AM CET