THEORY DEPARTMENT
Fritz Haber Institute of the Max Planck Society

Theory Department "Official Coffee Talk"

Thirty-minute informal talks

The coffee talks take place on Mondays at 15:30 in the common room of the T building.
Coffee is served at 15:15 and general announcements to the department are given at 15:25.
Talks should be about 15 minutes long + 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).

The coffee talks are organized by the student representatives Florian Knoop, Yair Litman, and Yuanyuan Zhou, and the group leaders Mariana Rossi and Luca Ghiringhelli.
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 ghiringhellifhi-berlin.mpg.de or rossifhi-berlin.mpg.de.


Tentative Schedule (updated on October 2018)

Winter term 2018/19
DateSpeaker(s)Title and SlidesExtras
11 FebruaryKaren FidanyanTBA-
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
DateSpeaker(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 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
DateSpeaker(s)Title
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
DateSpeaker(s)Title
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
DateSpeaker(s)Title
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
DateSpeakerTitle
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
DateSpeakerTitle
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
DateSpeakerTitle
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
DateSpeakerTitle
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

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Page last modified on December 14, 2018, at 02:08 PM CET