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Department of Chemistry Jürg Hutter

Group Seminars

The seminars take place in Y19-J-94 at 10 am, unless otherwise noted.

Fall 2023

Date Speaker Title
18.09   Kick-off meeting
25.09 Stefano Battaglia The shape of CASPT2 conical intersections
23.10 Nanchen Dongfang Simulating STM with magnetic tip apex by first-principle calculations — at the inception of this journey
06.11 Augustin Bussy Resolution-of-the-identity Hartree-Fock exchange with k-point sampling (aka RI-HFXk)
20.11 Beliz Sertcan Exploring the Influence of Solvent on the Absorption and Fluorescence Spectra of Coumarin-6
27.11 Yukun Bai (Tohoku University) Integrating Quantum Chemistry Calculation and Molecular Dynamics Simulation for Thermosetting Polymers Formation Process
04.12 André Borrfors Investigating Exciton Dynamics of Cysteine in Solution: pH Dependency and Charge Transfer
11.12 Michelle Ernst Simulating COFs for catalysis
18.12 Florian Keller Self-assembled Cobalt Nanoparticles – What is the role of boron in electrochemical watersplitting and nanoparticles?

Spring 2023

Date Speaker Title
20.02   Kick-off meeting
27.02 Augustin Bussy Sparse tensor based methods for RI-HFX and post-HF gradients
06.03 Yuta Shuseki (NIMS) Introduction of NIMS and glass research
20.03 Maria Bilichenko Structure and dynamics of confined and bulk electrolyte solutions: from ab-initio simulations to neural network potentials
27.03 Fabian Belleflamme Density-Corrected Density Functional Theory and the Elusive Hemibonding of the Aqueous Hydroxyl Radical
03.04 Guillaume Le Breton Real-Time DFT with explicit electromagnetic field: application to XRays
17.04 Vincente Della Balda Cloud Computing: Evading the pitfalls of setting up your own virtual machine with Science IT Computing Services
24.04 Beliz Sertcan Challenges in calculating the absorption spectrum of covalent organic frameworks with TDDFT
08.05 Wenjing Li Full Kinetic Image of CO2 electrolysis: from Different Hydrogenation Mechanism to Rational Design Strategy of Cu Catalyst
17.05 Frederick Stein Implementation of RPA Gradients: Application to the Polymorphs of Benzene

Fall 2022

Date Speaker Title
26.09   Kick-off meeting
03.10 Prof. Jürg Hutter Gaussian and Plane Waves Method and Gaussian Augmented and Plane Waves Methods
10.10 Prof. Jürg Hutter Gaussian Basis Sets in CP2K
17.10 Vincenz-Maria Steiner Methods to simplify the prediction of biotransformation reactivity as mediated by multicopper oxidases
24.10 Frederick Stein  
31.10 Nanchen Dongfang A synergy between DFT simulations and experiments: towards 2D catalysis on oxide surface
07.11 Stefano Battaglia Multiconfigurational Quantum Chemistry for Molecular Excited States
14.11 Fabian Belleflamme Density-Corrected Density Functional Theory in CP2K
21.11 Max Rossmannek Qiskit Nature with Primitives
28.11 Fernanda Nunes Charge transfer in P3HT crystals
05.12 Arianit Avdyli Low-frequency intra-/intermolecular coupled modes of crystalline bromoform investigated by DFT calculations
12.12 Michelle Ernst (HITS gGmbH - Heidelberg University) Insights into the nature of host-guest interactions in emergent framework materials

Spring 2022

Date Speaker Title
21.02   Kick-off meeting
21.03 Maria Bilichenko Structure and dynamics of electrolyte solutions from ab-initio simulations
04.04 Max Rossmannek Quantum DFT-Embedding Algorithm for Electronic Structure Calculations
11.04 Beliz Sertcan Excited-state properties for extended systems: Efficient hybrid density functional methods
25.04 Fernanda Nunes Dynamic equilibrium at the HCOOH-saturated TiO2-water interface
02.05 Massimo Bocus (Ghent University) The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials
16.05 Ginea D'Ercole Porphyrins on Silicene
23.05 Vincente Della Balda Committee Neural Network Potentials: Active-Machine-Learning of Potential Energy Surfaces of Liquid and Confined Water
30.05 Anna Hehn Towards efficient excited-state dynamics for periodic systems

Fall 2021

Date Speaker Title
20.09   Kick-off meeting
27.09 Anna Hehn Theoretical spectroscopy for large scale applications - the TDDFT module in CP2K
04.10 Gabriele Tocci Gauge Invariance in the Transport Properties of Liquids: Consequences for Nanofluidics
11.10 Nanchen Dongfang

Oxygen vacancy in cuprous oxide from first principles

18.10 Casper Camenisch A computational Investigation of (CeO2)6 Clusters and their Interaction with CO2
25.10 Yasmine Al-Hamdani Finding synergy between DFT simulations and experiments: Two case-studies and a side-dish of QMC
01.11 Henryk Laqua (LMU Munich) Accelerating the Computation of Fock-exchange with Seminumerical Integration
08.11 Frederick Stein Gradients for RI-MP2-based Double-Hybrid Functionals: Implementation and Benchmarks
22.11 Giacomo Melani An unfinished tale of three surfaces: from Pt to TiO2, passing through hBN
29.11 Fernanda Nunes Charge transfer studies applied to organic and hybrid solar cell materials
06.12 Beliz Sertcan Kinetic trapping of noble gases in MFU-4: The complete picture

Spring 2021

Date Speaker Title
15.02. Kick-off meeting  
22.02. Stephen Cox Dielectric response with short-ranged electrostatics
01.03. Augustin Bussy

Latest updates on TDDFT core level spectroscopy and correction scheme

08.03.  Vladimir Rybkin

Density functional embedding formulation using basis functions products

15.03. Christof Holzer Low-scaling seminumerical algorithms for accessing excited-state properties of extended systems
22.03. Sebastian Spicher From Biomacromolecules to Metal-Organic Frameworks: Development and Application of GFN-FF
29.03. Anna Piras How can we predict the performance of graphene-based sensors?
12.04. Miguel Caro Machine learning in your (atomic) soup: from general-purpose interatomic potentials to specialty models
19.04. Tiziano Müller  CP2K & AIIDA: The end of a journey
26.04. Reinhard Maurer Computational insights into light- and electron-driven chemistry at surfaces
03.05. Fabian Belleflamme Combining accuracy with linear-scaling efficiency: Energies and nuclear gradients for a variational formulation of the Harris functional as correction to subsystem DFT
10.05. Maria Bilichenko Diffusio-osmotic transport of hydrophobic solutes and slippage opacity of two-dimensional materials
17.05. Cleber Marchiori Atomic scale modelling of organic materials for solar energy conversion
31.05.  Max Rossmannek Quantum-DFT Embedding Algorithm for Electronic Structure Calculations
14.06. Beliz Sertcan A computational study of kinetic trapping of noble gases in metal organic frameworks

Fall 2020

Date Speaker Title
14.09. Augustin Bussy Efficient ab-initio correction scheme for XAS LR-TDDFT
21.09. Kristjan Eimre Computational characterization of graphene nanostructures on metal surfaces
28.09. Gabriele Tocci A molecular perspective of the water contact layer and of ion adsorption to aqueous interfaces
05.10. Beliz Sertcan Corrections on GFN-xTB for halogen bonding
19.10. Giacomo Melani

From Molecular Adsorbates to Organic Chromophores on h-BN: A (Real-Time)

Density Functional Theory Study

02.11. Maria Bilichenko Atomistic modelling of water and electrolyte solutions on two-dimensional materials
09.11.  Shinji Kohara Understanding diffraction patterns of glassy, liquid and amorphous materials via persistent homology analyses
23.11.  Valentina Tozzini 2D materials and beyond: a perspective from multi-scale modeling
30.11. Igor Sokolov Microcanonical and finite temperature ab initio molecular dynamics simulations on
quantum computers

Frederick Stein

Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation
14.12. Tiziano Müller Towards K point support in CP2K's HF implementation
18.01. Tushar Singh Thakur Modelling of GaAs nanowire growth mechanism using a neural network potential

Spring 2020

Date Speaker Title

Augustin Bussy

Frederick Stein

Simulating X-Ray Absorption Spectroscopy with time-dependent DFT: Project Overview

Range-Separated Double-Hybrid Functionals

02.03. Gabriele Tocci

Ab Initio Molecular Dynamics for Nanoscale Osmotic Energy Conversion

09.03. Vladimir Rybkin

Quantum Dynamics of the Solvated Electron from Many-body Electronic Structure Theory and Machine Learning

23.03. Yasmine Al-Hamdani

Scouting for single atoms that give the ferrocene molecule a magnetic moment


Maria Bilichenko

Multiscale modeling of liquids and electrolyte solutions under confinement

06.04. Fernanda Brandalise Nunes

H2 dynamics induced by ultrafast laser pulse

27.04. Giacomo Melani

From Ehrenfest to Green: A possible route to study aqueous metal interfaces under bias potentials


Michela Pauletti

Properties of liquid systems: Force field, DFTB, xTB

11.05. Patrick Seewald RI-Hartree-Fock-Exchange for bulk periodic systems
25.05. Gionata Riccabella Development of Machine-Learned Potentials for the Description of Solvated Na+ and K+ Ions
08.07. Martin Brehm Predicting Vibrational Spectra of Periodic Bulk Phase Systems  
13.07. Max Rossmannek Quantum Embedding Techniques

Fall 2019

Date Speaker Title
23.09. Michela Pauletti

A Potential for Kim - Gordon

30.09. Fabian Belleflamme Variational formulation of Harris functional and nuclear gradients via Lagrangian method
07.10. Denis Tikhonov

Simulation of pump-probe mass-spectra using BOMD

14.10. Giacomo Melani

A nonadiabatic perspective on molecular adsorption at metal surfaces: CO and H on Pt

21.10. Frederick Stein

Range-Separated Double-Hybrid Functionals


Tiziano Müller

CP2K Tools for Users and Developers


Amin Jafarzadeh

Atomistic simulations of plasma-surface interactions


Augustin Bussy

The XAS_TDP Method: Implementation, Scaling and Benchmarks

25.11. Beliz Sertcan Benchmarking Tight-Binding Predictions for Metal-Organic Frameworks
02.12. Jinggang Lan

Control on quantum dynamics using Generalized Langevin Equation thermostats and machine learning based potential

16.12. Anna Hehn Structural characterisation of Ru clusters

Spring 2019

Date Speaker Title
18.02. Fernanda Nunes From electron scattering to transient absorption spectroscopy
25.02. Frederick Stein Implementation of a Rank Reduction Scheme for the Cubic Scaling RPA Algorithm in CP2K
4.03. Edward Ditler Numerical evaluation of QM integrals
11.03. -  
18.03. Anna Hehn Simplified Tamm Dancoff Approximation
25.03. Jinggang Lan Self-ionization of water at aqueous Pt interface
1.04. -  
8.04. Noah Baumann CO2 Adsorption on the CeO2(111) Surface: Assignment of Vibrational Spectra by First Principles Simulations
15.04. Charlotte Mueller Localization of Kohn-Sham orbitals via QR decomposition
22.04. -  
29.04. Vladimir Rybkin Gaussian and Plane Waves Implementations of Density Functional Embedding Theory
6.05. Patrick Seewald

Cubic-Scaling RPA revisited

13.05 Gabriele Tocci

Atomistic insights into water and ionic transport under confinement

20.05 Yasmine Al-Hamdani

Using quantum Monte Carlo to establish interaction energies in not-so-small systems

Fall 2018


Date Speaker Title
17.09.   Kick-off meeting
24.09. Jinggang Lan Validation of finite electric field/displacement method
1.10. -  
8.10. Anna Hehn Local resolution of the identity for time dependent density functional theory
15.10. Dr. Sebastian Hoefener (KIT) Computing molecular properties in complex environments using frozen-density embedding methods
22.10. Michela Pauletti Force Field Calculations and properties of liquid systems
29.10. Augustin Bussy Further developments in XAS linear response TDDFT
5.11. Tiziana Musso Re-photosensitizers on alumina thin films and phosphonic acid on titania: an interplay between simulations and experiments
12.11. Ilia Sivkov DBCSR - progress report
19.11. Prof. Laurent Joly (Université Lyon) - in Y34-K-01 Molecular views on osmotic flows
26.11. Patrick Seewald Tensor API for AO-based RI methods and benchmarks of MME integrals
3.12 Kristjan Eimre (EMPA) Computational study of indenofluorene-based polymers and AiiDA-based scanning probe workflows
10.12 Fabian Belleflamme Development and implementation of higher order multipole moments for periodic systems
17.12. Tiziano Müller CP2K & The surrounding software landscape

Spring 2018


Date Speaker Title
12.02.   Kick-off meeting
19.02. Alfio Lazzaro DBCSR: Basic Tutorial
26.02. Gabriele Tocci Second harmonic scattering of aqueous solutions from atomistic simulations
05.03. Augustin Bussy Time-Dependent Density Functional Theory for X-Rays Absorption Spectra Calculations
12.03. Vladimir Rybkin Dynamics of the bulk hydrated electron from many-body electronic structure theory
19.03. Tiziana Musso Investigation of the adsorption of Tungsten Oxide clusters on Boron Nitride
26.03. -  
02.04. -  
09.04. Tiziano Müller What is this Git about?
16.04. Michela Pauletti Interfaces and properties of liquid systems
23.04. Han Ruocheng, ETH  
23.04. Marcella Mauri Iannuzzi Nanostructures at interfaces: how to understand the wavy flatland with computers (UZH Zentrum, Aula, KOL G 201, 19:30)
30.04. Patrick Seewald Optimization Strategies for Tensor Contractions in Electronic Structure Methods
07.05. -  
14.05. Jinggang Lan First-Principles Simulations of Aqueous CO/Pt(111) Interface
21.05. -  
01.06. Noah Baumann Benchmarks of metal oxides : a comparison of basis sets for PBE functional - at 10:30am in Y34-K-12

Fall 2017


Date Speaker Title
18.09.   Kick-off meeting
25.09. - -
02.10. Kristjan Eimre, EMPA Electrical and thermal simulations of copper surface defects in high electric field
09.10. Halua Pinto de Magalhães Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water
16.10. Michela Pauletti Subsystem DFT and studies on liquid systems
23.10. Gabriele Tocci Water Slip on 2D Materials from Ab Initio Molecular Dynamics
30.10. Tiziano Müller Assessment of CP2K
for Solid State Calculations
06.11. Fabian Belleflamme Correction schemes to subsystem DFT
13.11. Priyank Vijaya Kumar,
ETH Zurich
Plasmon-enhanced catalysis on core-shell metallic nanoparticles
20.11. Alfio Lazzaro Sparse algebra
Frederick Stein,
TU Dresden
Density-Functional Based Tight-Binding Methods in
the Framework of Kohn-Sham Density-Functional Theory
04.12. -  
11.12. Hiroko Satoh “Maizo” Chemistry Project - Exploration of New Carbon Allotropes
18.12.   Group meeting

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