Group Seminars

The seminars take place in Y34-K-12 at 10am, unless otherwise noted.

Spring 2017


Date Speaker Title
20.02.   Kick-off meeting
27.02. -  
28.02. 10:00 Y13-K-05 Robin Chaudret, Scienomics Demonstration of MAPS capabilities for complex materials modeling (Webinar)
02.03. 17:00 Y17-M-05 Sandra Luber Fluctuation-dissipation theorem (Guest lecture)
06.03. Jan Wilhelm Periodic GW calculations in a Gaussian basis
13.03. Vladimir Rybkin Electronic structure embedding: a personalized outlook
20.03. Tiziana Musso Investigation of the Adsorption of Phosphonic Acid on the Rutile TiO2(110) Surface for water splitting applications
27.03. Alfio Lazzaro Communication-optimal Matrix-Matrix Multiplication
03.04. Patrick Seewald Towards low-scaling RI-SVS Hartree-Fock exchange
10.04. -  
17.04. - (Easter)
24.04. Jinggang Lan Vibrational Spectroscopy Simulations of CO adsorption on Pt surface
27.04. Mauro Del Ben Speed-up of GW Full-Frequency Calculations using the Static Dielectric Matrix Subspace Approximation
01.05. - (Labor Day)
08.05. - -
15.05. Mauro Alejandro Diaz Marquez, University of Groningen Research projects: Adsorption in porous materials, Winger crystal, and endofullerenes
22.05. Augustin Bussy, EPFL Lausanne Extensive Symmetry-Based Survey of Stabilization Pathways for Monolayer MoS2 T-phase from First-Principles
29.05. Yeliz Gürdal Insight into Molecular Co-based Catalysts: H2 Production Cycle, Reduction Free Energies, and Ligand Switch
15.6. 11:00 34-K-01 Anna Hehn, Karlsruhe IT Combining the random-phase approximation with the explicitly correlated wave-function ansatz
19.06. 10:00 34-K-01 Yeliz Gürdal Theoretical Investigation of H2 Generation Systems: From Homogenous to Heterogeneous Photo-Catalysis
19.06. 11:00 34-K-01 Alfio Lazzaro Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI


Fall 2016


Date Speaker Title
19.09.   Kick-off meeting
26.09 -  
03.10 Mauro Schilling Ruthenium Catalyzed Water Oxidation: Calculation of Transition States and Activation Energies
10.10 Fabian Belleflamme,
Department of Physics,
University of Liège (Belgium)
Ab Initio Molecular Dynamics Study of Water Dynamics in Nonporous Iron Oxide
17.10 Patrick Seewald Sparse tensor linear algebra and 3-center ERIs in the context of low-scaling algorithms beyond DFT
24.10 Dorothea Golze About core states and winged creatures
31.10 Hiroko Satoh Potential Energy Hypersurface-Based Automatic Deduction of Conformational Transition Networks
07.11 Sebastiano Caravati CP2K API Documentation generation

Aliaksandr Yakutovich,
EMPA, Switzerland

Comparison of classical and ab-initio approaches to functionalized tip AFM simulation
22.11 Tiziano Müller Optimizing
algorithms for market making
in automated trading
29.11 Shungo Koichi Development of a data-centric stability test for iodanes by using the support vector machine
05.12 Vladimir Rybkin Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties
12.12 Yeliz Guerdal Polypyridyl-Based Cobalt Catalysts in Water: Preliminary Results on Hydrogen Generation
19.12 Alfio Lazzaro New MPI 3 functionality for matrix multiplication


Spring 2016


Date Speaker Title
08.02.   Kick-off meeting
15.02. -  
22.02. Peter Deglmann, BASF Ludwigshafen Overview of quantum-chemical modelling at BASF and ideas for the
application of CP2K
29.02. Corina Keller Masterthesis Progress Report: Simulation of Atomic-force microscopy
07.03. Jan Wilhelm Application of GW to CdSe nanoclusters, LiH and linear acenes
14.03. Dorothea Golze Molecular integral evaluation using solid harmonic Gaussian functions
21.03. Daniele Scopece, EMPA Simulation of Al-O NEXAFS spectra with CP2K: an overview of a running project
28.03. - Ostermontag/Easter Monday
04.04. Daniel Opalka, MPI Stuttgart Alignment of electronic energy levels in aqueous solutions
11.04. Mauro Schilling Ruthenium Catalyzed Water Oxidation – Calculation of Activation Energies for Different Pathways
18.04. Patrick Seewald Analytical method for periodic electron repulsion integrals over Gaussian basis functions




Jinggang Lan, Autonomous University of Madrid  
25.04. Ralph Koitz Large-scale Accuracy Quantification and Method Optimization: Deltatests, the FATMAN toolkit, and beyond




Tiziana Musso, COMP, Department of Applied Physics, Aalto University School of Science, Espoo, Finland Simulation of functional interfaces
02.05. Corina Keller Masterthesis Progress Report: Simulation of Dynamic Atomic Force Microscopy Images
09.05. Yeliz Gürdal Aromatics versus Aliphatics: Exploring the reasons for Surface-Enhancement in 2D ATR IR Spectroscopy
16.05. - (Pfingstmontag/Whit Monday)
23.05. Florian Hodel Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility
27.05. Corina Keller Simulation of Atomic-force microscopy (Masterthesis Presentation)
30.05. Tiziano Müller Python in Teaching, Tooling and Development



Gavin O Jones, IBM Almaden Computational Chemistry and Materials Discovery at IBM Research
23.08. Sergio Garcia Gonzalez PhD Interview Talk
Jan Wilhelm Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis


Fall 2015

Date Speaker Title
21.09.   Kick-off meeting
28.09., 14:00, Y34-K-01 Yeliz Gürdal Adsorption of Co-Pyrphyrin on TiO2(110) and Au(111) Surfaces (URPP LightChEC Scientific Meeting)
02.10., 14:00, Y34-K-01 Ralph Koitz Functional Two-Dimensional Materials: A Computational Study of Complex Processes at Interfaces
05.10.   Dorothy Crowfoot Hodgkin Symposium
09.10., 14:00, Y34-K-01 Ralph Koitz Functional Two-Dimensional Materials: A Computational Study of Complex Processes at Interfaces (PhD Promotion Seminar)
12.10. Thomas Kedzierski Computational investigation of h-BN-layer growth on Rh(111)-surfaces
16.10., 14:30, Y34-K-01 Thomas Kedzierski Computational investigation of h-BN-layer growth on Rh(111)-surfaces (Master Presentation)
26.10. Eduardo Zoni (Università Milano-Bicocca) Non-perturbative renormalization of the trace anomaly in SU(3) Yang-Mills theory
02.11. Philip Kraack  
16.11. Tiziano Müller Novel self-interaction corrections in DFT
20.11., 14:30, Y16-G-05 Dorothea Golze Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems
23.11. Mauro Schilling Theoretical study on homogeneous water oxidation by cobalt aqua ions & Development of novel cubane-type water oxidation catalysts
26.11., 15:00, Y16-G-05 Dorothea Golze Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems (PhD Promotion Seminar)
30.11. Yannick Misteli Multi-Objective Optimization in Semi-Empirical Quantum Chemistry Methods: Applications to Liquid Water Simulations
07.12. Florian Hodel What Influences the Water Oxidation Activity of a Bio-Inspired Molecular Co II4O 4Cubane?
14.12. Sebastiano Caravati Second Generation Car-Parrinello MD: simulation of h-BN on Rh(111)
18.12., 15:00, Y03-G-85 Yannick Misteli Multi-Objective Optimization in Semi-Empirical Quantum Chemistry Methods: Applications to Liquid Water Simulations (PhD Promotion Seminar)

Spring 2015

Date Speaker Title
12.01. Kick-off meeting
19.01.Ali Kachmar Structural and vibrational properties of GexSe1-x melts from Car-Parrinello simulations
23.02.Tobias Krämer, Heriot-Watt University, Edinburgh DFT Study of a Rhodium(I)(norbornane) Complex
02.03. 13:00-15:00 talks at URPP LightChEC Scientific Meeting, Y11 F 06
09.03.Yannick MisteliLiquid Water: Investigation of Different Models from first principles to classical approaches
16.03.Florian Hodel Solvation effects on electronic energy differences of a Co-cubane
23.03.Dorothea Golze Local density fitting: accuracy and performance
30.03.Mauro Del Ben Minimax Approximation for the Evaluation of the Laplace-Opposite-Spin MP2 and direct-RPA Correlation Energies
13.04.Yeliz Gürdal Pyrphyrin Adsorption on Au(111) Surface: Influence of Herringbone Reconstruction
20.04.Nicola Weder Corrosion inhibition of aluminum in hydrochloric acid by thiourea derivatives: An experimental and quantum chemical approach
27.04.Jan Wilhelm G0W0 method for the computation of energy eigenvalues: Theory, implementation and benchmark results
04.05.Ralph Koitz 2D Networks on Water, Part II
11.05.Mauro SchillingMechanistic studies on Co2+ based photochemical water oxidation system and development of novel cubane-type water oxidation catalyst
18.05.Thomas Kedzierski
06.07., 14:00, Y34-K-01Frank Uhlig, Czech Academy of Sciences, PragueHydrated electrons, here, there and, everywhere

Fall 2014

Date Speaker Title
22.09.Kevin JorissenProbing excited states of materials with x-ray and electron spectra
29.09.Rustam KhaliullinALMO DFT for molecular systems: efficiency and insight
06.10.Ralph KoitzMetal-supported Boron Nitride: A New Substrate for Oxygen Activation
08.10. 11:00Pablo Lopez, EPFLTD-DFT Molecular Dynamics Simulations of ultrafast processes
13.10. Aliaksandr YakutovichTheoretical and experimental investigation of PdGa surfaces and their catalytic properties
20.10.Yeliz GürdalPyrphyrin-Co and Water Adsorption on Rutile(110): Electronic Structure Analysis
27.10.Mauro Del BenA Periodic MP2, RPA and Boundary Condition Assessment of Hydrogen Ordering in Ice XV
04.11.Carine Michel, ENS LyonWater influence on the reactivity of alcohols/ketone on metallic surfaces
10.11.Florian HodelCo Cubanes as Water Oxidation Catalysts
17.11.Dorothea GolzeWetting of water on the nanomesh - a theoretical study based on periodic RESP charge fitting
24.11.Yannick MisteliFilling the DFTB Void
01.12.Sandra LuberFrom subsystem density functional theory to non-innocent bridges
08.12.Jose Luis Vallespardo, EMPAOrbital issues on photoactive molecules
15.12.Tiziano Müller, Dept. of Physics, UZHSimulation of two-dimensional electron gases in heterostructures

Spring 2014

Date Speaker Title
17.02.Sandra LuberCalculation of local properties
24.02.Leopold TalirzFourier transform STS on graphene nanoribbons
03.03.Oliver SalaThe subtle effect of the solvent on competing reaction mechanisms involving λ3-iodanes: From the reaction profile to the minimal energy pathway on the free energy surface
10.03.Samuele GianiCalculations of spectroscopical properties of extended systems
17.03.David SidlerCatalytic activity of Au12 for CO oxidation
24.03.Ralph KoitzMolecular networks on the surface of water
31.03.Mauro Del BenMonte Carlo simulation of bulk liquid water at ambient temperature and pressure: Climbing the Jacob's ladder of density functional approximations
07.04.Yeliz GürdalElectronic structure of photo-sensitiser/oxide interface: Pyrphyrin on TiO2 surface
14.04.Yannick MisteliMulti-objective optimisation of parametres for self-consistent polarisation neglect of diatomic differential overlap (SCP-NDDO)
28.04.Dorothea GolzeLocal density fitting within a Gaussian and plane waves approach: Energy and forces
05.05.Marcella IannuzziDefects on h-BN nanomesh
12.05.Marcelo A CarignanoAtomistic modeling of water: From the standard ambient to the no man's land through the supercooled regime
19.05.Florian H HodelPOMS and cubanes, simulations of water oxidation catalysts
26.05.Arobendo Mondal-

Fall 2013

Date Speaker Title
26.09.Andrzej BilModifying the fullerene surface using endohedral guests
30.09.Marcella IannuzziBeautiful Pht-flowers decorating the nanomesh
07.10.Ralph KoitzTTPB on metallic and liquid surfaces: Toward network formation
14.10.Florian H HodelToward electronic structure calculations of POMs in solution
21.10.Ari Paavo SeitsonenStructure and dynamics in liquid alkali metals
28.10.David SidlerCatalytic activity of Au12 for CO oxidation
04.11.Yannick MisteliMulti-objective optimisation: Concepts and applications
11.11.Dorothea GolzeLocal density fitting: Towards LRIGPW and LRIGAPW
18.11.Yeliz GürdalTiO2 as a photocatalyst: From structure to appliations
25.11.Mandes SchönherrHigh-performance tree Monte Carlo, applied to hexagonal ice
02.12.Andreas GlössCP2K@CPU/GPU hybrid systems
09.12.Mauro Del Ben-
16.12.Sandra Luber-

Spring 2013

Date Speaker Title
04.02.Marcella IannuzziArgon intercalation at the nanomesh
11.02.Mauro Del BenRandom phase approximation correlation energy: An efficient and massively parallel RI-GPW approach
18.02.Ralph KoitzHydrogen adsorption and complex reactions in metal-organic frameworks
25.02.Andrzej BilAttractive arrays
04.03.Ari Paavo SeitsonenOn the evaluation of some (surface) properties in DFT calculations, part I
11.03.Konstanze HahnNi-cluster formation on CeO2(111)
18.03.Sandra LuberSome remarks regarding molecular properties
25.03.Dorothea GolzeInclusion of image charges in QM/MM for adsorbate-metal systems: Implementation and application
08.04.José Luis Vallés PardoComputational study of thermodynamics and reaction path of novel mono-nuclear water oxidation catalysts
15.04.Fabien TranTest of van der Waals functionals on rare gases and screened hybrid functionals on Rh, Pd and Pt
22.04.Mandes SchönherrTMC NPT calculations of ice Ih for varying temperatures using PBE functional
29.04.Yannick Misteli2013: A Parameter Space Odyssey
06.05.Andreas GlössCP2K+CUFFT@CPU/GPU-hybrid system: Ready to use?!
13.05.Florian H HodelAb initio simulation of reactions of methanol in supercritical water
24.06.Leopold Talirz, EMPAGraphene nanoribbons

Fall 2012

Date Speaker Title
17.09.Christiane Pousa RibeiroCP2K communication on large-scale machines: Improving bandwidth
24.09.Jürg HutterLocal resolution of identity method
01.10.Marcella IannuzziELPA library for parallel solution of the eigenvalue problem
08.10.Leopold Talirz, EMPAPresentation of PhD project: From CoPc nanowires to graphene nanoribbons
15.10.Andrzej BilThe mechanism of ozonolysis on the C70 and Ng@C70 surface - from Ab initio MD to quantum chemical topology
22.10.Konstanze HahnInvestigation of the CO2 reaction mechanisms on CeO2(111) and Ni/CeO2(111) using density functional theory; First-principles investigation of H2O adsorption on Ti-doped SnO2(110) surfaces
29.10.Mauro Del BenMP2-GPW with Resolution-of-Identity (RI) approximation: Theory, algorithm, parallelization and benchmark calculations
05.11.Dorothea GolzeDeriving atomic charges of periodic systems from the electrostatic potential
12.11.Mandes SchönherrFast and accurate calculations using pre-sampling
19.11.Yannick MisteliCharacterisation of black box landscapes
26.11.Fabien TranAvailability of new functionals in CP2K-
03.12.Ari Paavo SeitsonenDefect energetics in super-cell calculations: On chemical potentials
10.12.Ralph KoitzHexagonal boron nitride on Cu(111): An electronically corrugated monolayer
17.12.Andreas GlössCP2K - Using graphic accelerators for plane wave transformations: Expectations, implementations and results

Spring 2012

Date Speaker Title
30.01.Jürg HutterPosition operator in periodic systems
06.02.Alessandro LunghiAIMD of SMM's grafted on gold surface
13.02.Andreas GlössEfficient implementation of the MP2-R12 method for applications to large molecules
20.02.Jaime Gomez DiazCHP molecule on h-BN/Rh(111): Last episode?
27.02.Elizabeth Chirackal VarkeyOn the response of pi-conjugated oligomer chains to donor-acceptor substitution
05.03.Christiane Pousa RibeiroInvestigating the impact of process mapping on CP2K
12.03.Mandes SchönherrDielectric constant calculations: DFT approach using Tree Monte Carlo
16.03.Gaston Courthay, Universidad Nacional de La Plata-
19.03.Dorothea GolzeInclusion of polarisation effects in QM/MM
16.04.Mauro Del BenCanonical GPW-MP2 energy algorithm: A massively parallel implementation based on a mixed Gaussian and plane waves approach
23.04.Rustam KhaliullinThe ALMO story: From "absolutely" to "almost" localised molecular orbitals
30.04.Yun DingInvestigation of phthalocyanine on the h-BN/Rh(111) nanomesh
07.05.Florian H Hodel, ETHZCalculation of the free energy differences between different amino acid...
14.05.Konstanze HahnCoverage effect of the CO2 adsorption mechanisms on CeO2(111)
15.05.Fabien Tran-
21.05.Ari Paavo SeitsonenAspects of STM/STS
15.06.Asier Zubiaga, Aalto University-
04.07.Olivier Sala, ETHZ-

Fall 2011

Date Speaker Title
26.09.Jaime Gomez DiazCHP molecule on h-BN/Rh(111) nanomesh by means of DFT
03.10.Marcella IannuzziSpectroscopic tools to study mechanisms of photo-alignment
10.10.Yannick MisteliLiquid-vapour interface and the surface tension: Approaches and application
17.10.Urban BorstnikTowards CP2K on GPUs
24.10.Roberto Caspari, EMPAStructural determination of complex metal surfaces
31.10.Mauro Del BenDirect MP2 energy: A new implementation based on a two-level parallellisation of integral computation and transformation
07.11.Christiane Pousa RibeiroCP2K on multicore machines: Affinity Strategies
14.11.Rustam KhaliullinLatest news from the ALMO world
21.11.Yun Ding
28.11.Konstanze HahnInvestigation of CeO2 catalytic surfaces for the CO2 activation
05.12.Ari Paavo SeitsonenSilicene and graphene: Comparisons and prospects
12.12.Ralph KoitzSemi-empirical methods: Tight binding and beyond

Spring 2011

Date Speaker Title
18.1.Gül GüryelInvestigation of coupling reaction mechanisms of some TTF derivaties; at 11 am, room 13-K-05
21.2.Martin J Häufel, TU MunichDefect energy levels in high-k transition metal oxides
25.2.Rustam KhaliullinComputational methods for molecular systems based on absolutely localised MO's
28.2.Jürg HutterPlanning
7.3.Ari P SeitsonenOn different approximations for treating the van der Waals interaction in water in "first-principles" molecular dynamics
21.3.Ralph KoitzScalable Properties and Magnetic Features of Palladium Clusters
28.3.Yannick MisteliGlobal optimisation
11.4.Yun Ding
18.4.Urban BorstnikGraphics cards for computation; a crash course in CPU architecture
2.5.Marie-Laure BonnetDihydrogen as fuel challenge: Mg(BH4)2 a new story line
9.5.Mauro Del BenTruncated MP2 Method: Study of the short-range interaction potentials on the second-order Moller-Plesset perturbation theory
16.5.Giorgio LanzaniEffects of drying droplet to the speciation of aluminium hydrolysis products
30.5.Joost VandeVondeleLinear scaling self-consistent field with millions of atoms in the condensed phase
6.6.Konstanze HahnStability of Sn1-xTixO2(110) surfaces and their H2O adsorption properties
20.6.Dorothea Golze, Universität LeipzigCalculating molecular volumes and surfaces from ab-initio molecular dynamics
22.6.Yang Liu, ETHZ
29.8.Andreas Glöss, ETHZ

Fall 2010

Date Speaker Title
27.9.Yun DingBoron nitride nanomesh interacting with water
4.10.Ari P Seitsonen
11.10.Kurt BaarmanEnergy minimisation with quasi-Newton methods
18.10.Urban BorstnikData locality and matrices
25.10.Simon EckardThe generalised hybrid orbital (GHO) method
1.11.Joost VandeVondeleA consistent picture of the proton release mechanism of oDNA
8.11.Mandes SchönherrTree Monte Carlo optimisation
15.11.Marie-Laure BonnetSolid state NMR & molecular dynamics applied to hydrogen storage materials
22.11. Bruno Horta, ETHZFrom force field development to biomolecular simulation
29.11. Mauro Del BenAtomic orbital Laplace second-order Moller-Plesset perturbation theory
6.12.Jaime Gomez-Diaz, TarragonaFirst-principles mechanistic studies of ammonia related industrial processes
13.12.Marcella Iannuzzih-BN and graphene epitaxially grown on TM
20.12.Konstanze Hahn, ETHZH2O adsorption properties on SnO2-TiO2 gas sensors by DFT analysis