Augustin Bussy, 09.2022: SCS Fall Meeting, Zurich, Switzerland, Poster: Efficient linear-response TDDFT implementation for core-level spectroscopy of large and periodic systems.
Augustin Bussy, 08.2022: PSI-K Conference, Lausanne, Switzerland,Poster: Efficient linear-response TDDFT implementation for core-level spectroscopy of large and periodic systems.
Augustin Bussy, 06.2022: PASC22 Conference, Basel, Switzerland, Poster: Enabling Ab-Initio Molecular Dynamics at the Exascale with the CP2K Software Package.
Augustin Bussy, 04.2022: Marvel phase 2 closing event, Lausanne, Switzerland, Talk: Gradients and stress tensor for periodic systems using double-hybrid functional.
Beliz Sertcan, 09.2022: SCS Fall Meeting, Zurich, Switzerland, Poster: Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.
Beliz Sertcan, 08.2022: CAMD Summer School, Helsingør, Denmark, Poster: Toward absorption and fluorescence spectroscopy for large-scale applications.
Beliz Sertcan, 01.2022: CECAM MolSim, virtual, Poster: Kinetic trapping of noble gases in metal-organic frameworks.
Maria Bilichenko, 08.2022: PSI-K Conference, Lausanne, Switzerland, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
Maria Bilichenko, 08.2022: CAMD Summer School, Helsingør, Denmark, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
Maria Bilichenko, 07.2022: New frontiers in liquid matter, Paris, France, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
Maria Bilichenko, 06.2022: First-principles modeling of defects in solids, Zurich, Switzerland, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
Vincenz-Maria Steiner, A. Athanasakoglou, K. Fenner, Jürg Hutter, Hiroko Satoh, 09.2022: SCS Fall Meeting, Zurich, Switzerland, Poster: Computational Study on Multicopper Oxidase-mediated Biotransformations.
Max Rossmannek, 02.2021: SACC Spring Meeting, virtual, Poster: Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations.
2020
Jinggang Lan, 08.2020: SCS Fall Meeting, virtual, Talk: Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces.
Jürg Hutter, 11.2020: University of Cambridge Theoretical Chemistry Seminar, virtual, Talk: Wavefunction based correlation methods for molecular condensed phase systems.
Hiroko Satoh, 09.2020: Symposium for Reaction Path Search (SRPS), virtual, Talk: Quantum Chemical Exploration of Isomers of Amino Acid Molecules: Glycine.
Beliz Sertcan, 08.2020: SCS Fall Meeting, virtual, Poster: Benchmarking Tight-Binding Predictions for Metal-Organic Frameworks.
Anna Hehn, 08.2020: SCS Fall Meeting, virtual, Poster: Excited-state properties for semi-empirical tight binding.
Vladimir Rybkin, 08.2020: SCS Fall Meeting, virtual, Talk: Simulating the Ghost: Quantum Dynamics of Solvated Electron.
Vladimir Rybkin, 01.2020: Workshop on "Total Energy and Force Methods", San Sebastian, Spain, Poster: Density functional embedding theory in gaussian and plane waves formalism.
Hiroko Satoh, 09. 2019: Small Molecule NMR Conference, Porto, Portugal, Poster: Enhancement and Evaluation of CAST/CNMR Database Focused on Diterpenoids.
Patrick Seewald, 13.07.2019: PASC19 Conference, Zurich, Switzerland, Poster: DBCSR: A Library for Sparse Linear Algebra
Vladimir Rybkin, 05.06.2019: 6th C4 Workshop, University of Zurich, Switzerland, Talk: Gaussian and Plane Waves Implementations of the Density Functional Embedding Theory
Ilia Sivkov, 25-27.10.2019, IEEE Sibircon 2019, Ekaterinburg, Russia, Proceedings Papers: DBCSR: A Library for Dense Matrix Multiplications on Distributed GPU-Accelerated Systems
Ilia Sivkov, 10-13.09.2019, ParCo2019, Prague, Czech Republic, Proceedings Papers: DBCSR: A Blocked Sparse Tensor Algebra Library
Anna Hehn, 06.09.2019, SCS Fall Meeting, Zurich, Switzerland, Talk: Calculating electronic excitation spectra for large-scale applications
Gabriele Tocci, 12.02.2019, Conference Towards Reality in Nanoscale Materials X, Levi, Finland, Talk: On slip and diffusion of water confined between two-dimensional materials from ab initio molecular dynamics
Gabriele Tocci, 06.09.2019, SCS Fall Meeting, Zurich, Switzerland, Poster: On water slip and diffusion under confinement from ab initio molecular dynamics
Gabriele Tocci, 18.07.2019: Department Seminar, University of Cambridge, UK, Talk: Water slippage confined between two-dimensional materials from ab initio molecular dynamics
Augustin Bussy, 10-12.09.2019: 1st CONEXS Summer School, Newcastle University, UK, Talk: Linear-Response Time-Dependent Density Functional Theory for X-Ray Absorption Spectroscopy in CP2K
Augustin Bussy, 06.09.2019, SCS Fall Meeting, Zurich, Switzerland, Poster: Implementation of linear-response TDDFT for X-ray absorption spectroscopy in CP2K
Augustin Bussy, 05-06.09.2019, NCCR MARVEL Review and Retreat, Lausanne, Switzerland, Poster: Advanced electronic structure methods for nanoporous materials properties calculations
Frederick Stein, 05-06.09.2019, NCCR MARVEL Review and Retreat, Lausanne, Switzerland, Poster: Advanced electronic structure methods for nanoporous materials properties calculations
Frederick Stein, 01.11.2019, C4 Meeting, Zurich, Switzerland, Talk: Range-Separated Double-Hybrid Functionals for Material Sciences
Fernanda Nunes, 10-12.09.2019: 1st CONEXS Summer School, Newcastle University, UK, Talk: Density Functional Theory and X-ray Absorption Spectroscopy
Michela Pauletti, 08-10.07.2019: EPFL, Summer School, Advanced Electronic Structure Methods in Condensed Matter Physics, Lausanne, Switzerland, Poster: Properties of liquid systems: Force Field and beyond.
Alfio Lazzaro, 5.03.2018: IXPUG Europe Spring 2018, Bologna, Italy, Talk: Porting the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems
Alfio Lazzaro, 21.06.2018: 6th ADAC Workshop, Zürich, Switzerland, Talk: The DBCSR Library: Sparse and Dense Matrix Algebra
Alfio Lazzaro, 3.07.2018: PASC18 conference, Basel, Switzerland, Talk: The DBCSR Library: Sparse and Dense Matrix (and Tensor) Algebra
Alfio Lazzaro, 3.07.2018: PASC18 conference, Basel, Switzerland, Poster: Improving the Performance of the DBCSR Library for Sparse Matrix Multiplication for Many-Core and GPU Computing Systems
Vladimir Rybkin, 7.09.2018: Swiss Chemical Society Fall Meeting, Lausanne, Switzerland, Talk: Density Functional Embedding Theory: a Gaussian and Plane-waves Implementation for Periodic Systems
Vladimir Rybkin, 11-13.06.2018: eSSENCE Multiscale Modelling Meeting, Uppsala, Sweden, Talk: Density Functional Embedding Theory: a Gaussian and Plane-waves Implementation for the Condensed Phase
Vladimir Rybkin, 18-22.03.2018: ACS Spring National Meeting, New Orleans, USA, Talk: Spin-unrestricted second-order Moller-Plesset (MP2) forces for the condensed phase: Massively parallel implementation with application to the hydrated electron
Jürg Hutter, 30.03.2018: AIST Seminar, Tsukuba, Japan, Talk: MP2, RPA and GW within the Gaussian and Plane Waves Method
Jürg Hutter, 29.03.2018: Tokyo University, Tsuneyuki Group Seminar, Tokyo, Japan, Talk: Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
Jürg Hutter, 29-31.01.2018: MaX International Conference, Trieste, Materials Design Ecosystem at the Exascale: High-Performance and High-Throughput Computing, Talk: MP2, RPA and GW within the Gaussian and Plane Waves Method
2017
Tiziana Musso, 10.11.2017: LightChEC Symposium, University of Zurich, Switzerland, Poster: Investigation of the Adsorption of Phosphonic Acid on the Rutile TiO2(110) Surface for Water Splitting Applications
Tiziana Musso, 05.10.2017: LightChEC Meeting, University of Zurich, Switzerland, Talk: Solid/Liquid Interfaces: Bands Alignment
Alfio Lazzaro, 12.09.2017: ParCO17, Bologna, Italy, Talk: Porting of the DBCSR Library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi Systems
Tiziano Müller, 07.09.2017: NCCR MARVEL Review and Retreat 2017, EPFL, Lausanne, Switzerland, Poster: Assessment of CP2K for Solid State Calculations (Updated)
Hiroko Satoh, 27.08.2017: WATOC2017, Munich, Germany, Poster: The Global Reaction Route Map DB and QM-Based Conformational Search
Tiziana Musso, 21.08.2017: STC Big Data in Chemistry Conference, University of Basel, Switzerland, Poster: Investigation of the Adsorption of Phosphonic Acid on the Rutile TiO2(110) Surface for Water Splitting Applications
Jan Wilhelm, Aug. 2017: STC Big Data in Chemistry Conference, University of Basel, Switzerland, Talk: Large-Scale Cubic-Scaling RPA Correlation Energy Calculations Using a Gaussian Basis
Tiziano Müller, 03.07.2017: CP2K User Meeting 2017, Developer Day, University of Zurich, Switzerland, Talk: Functional-Style Programming with Fortran 2003
Jan Wilhelm, Jul. 2017: Ludwigshafen, Germany, Invited Talk, BASF SE, Talk: From Cubic-Scaling GW Calculations to Linear Acenes
Alfio Lazzaro, 26.06.2017: PASC'17, Lugano, Switzerland, Poster: DBCSR: A Sparse Matrix Multiplication Library for Electronic Structure Codes
Alfio Lazzaro, 26.06.2017: PASC'17, Lugano, Switzerland, Talk: Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI
Jan Wilhelm, May. 2017: Invited Seminar Talk, EMPA, Dübendorf, Switzerland, Talk: Electronic Levels of Linear Acenes from GW and Image Charge Models
Tiziano Müller, 25.04.2017: NCCR MARVEL Site Visit 2017, EPFL, Lausanne, Switzerland, Poster: Assessment of CP2K for Solid State Calculations
Jan Wilhelm, Mar. 2017: DPG Spring Meeting, Technical University of Dresden, Germany, Talk: Large-Scale Cubic-Scaling RPA Correlation Energy Calculations Using a Gaussian Basis
Yeliz Gurdal, 14.02.2017: MARVEL School on Variationally Enhanced Sampling, Lugano, Switzerland, Poster: Ab-Initio Modeling of H2 Generation Using Co-Based Catalysts: The Effects to Ligand Type
Yeliz Gurdal, 27.01.2017: 15th Swiss Snow Syposium, Saas Fee, Valais, Switzerland, Talk: Adsorption of (Co)Pyrphyrin on Au(111): The Effects of Herringbone Reconstruction and Dynamics of Metalation
Yeliz Gurdal, 25.01.2017: C4 Workshop, IBM-Research Laboratory, Zurich, Switzerland, Talk: Molecular Co-Based Catalysts for Generating H2 : The Effects of Ligand Type
Jürg Hutter, 09.01.2017: 4. CP2K UK Users Meeting, Edinburgh, United Kingdom, Talk: CP2K: Selected Developments
Hiroko Satoh, Jan. 2017: C4 Workshop, IBM-Research Laboratory, Zurich, Switzerland, Poster: PES-Based Conformational Analysis: Automatic Deduction of Conformational Reaction Route Maps at the Quantum Mechanical Level
2016
Sandra Luber, Dec. 2016: UniCat-BasCat Colloquium, Berlin, Germany, Talk: Computational investigation and design of bio-inspired catalysts for water splitting
Andreas Glöß, Dec. 2016: PASC 2016 Program Review, Lugano, Switzerland, Poster: PASC Materials Network: CP2K and QE
Jürg Hutter, 21.11.2016: Theoretical Physics Seminar, University of Konstanz, Konstanz, Germany, Talk: Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
Hiroko Satoh, Nov. 2016: The 55th Annual Meeting of the NMR Society of Japan, Hiroshima, Japan, Talk: Structure Revision of Several Organic Compounds by Evaluation of 13C NMR Chemical Shifts using CAST/CNMR System
Jan Wilhelm, Oct. 2016: Seminar Talk, University of Regensburg, Regensburg, Germany, Talk: Cubic-scaling RPA and its potential use for GW
Hiroko Satoh, Oct. 2016: The 60th Symposium on the Chemistry of Terpenes Essential Oils and Aromtics (TEAC), Abashiri, Japan, Talk: Evaluation of Stereochemistry of cis-Decaline Terpenoids by CAST/CNMR System
Jan Wilhelm, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: GW in the Gaussian and plane-wave scheme
Mauro Schilling, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Computational Investigation and Design of Cobalt Aqua-Complexes for Homogeneous Water Oxidation
Sebastiano Caravati, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Second Generation Car-Parrinello MD: Application to supported nanostructures
Yeliz Gürdal, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Replacing Porphyrins with Pyrphyrins: Adsorption and Metalation on Au(111)
Dorothea Golze, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Local density fitting within a Gaussian and plane waves scheme
Jan Wilhelm, 08.09.2016: NCCR MARVEL Review and Retreat 2016, EPFL, Lausanne, Switzerland, Talk: Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis
Jan Wilhelm, 08.09.2016: NCCR MARVEL Review and Retreat 2016, EPFL, Lausanne, Switzerland, Poster: Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis
Sandra Luber, Sep. 2016: Swiss Symposium and Summer School 2016: Solar Light to Chemical Energy Conversion, Les Diablerets, Switzerland, Talk: Computational investigation and design of bio-inspired water oxidation catalysts
Hiroko Satoh, Sep. 2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: PES-Based Conformational Analysis: Automatic Deduction of Conformational Reaction Route Maps at the Quantum Mechanical Level
Jan Wilhelm, Aug. 2016: CP2K Summer School, King’s College London, London, United Kingdom, Talk: Beyond-Hartree-Fock methods in CP2K: MP2, RPA and GW
Mauro Schilling, Aug. 2016: LightChEC Sommerschool, Les Diablerets, Switzerland, Poster: Computational Investigation and Design of Cobalt Aqua-Complexes for Homogeneous Water Oxidation
Jan Wilhelm, Jul. 2016: NCCR MARVEL Junior Retreat, Les Diablerets, Switzerland, Poster: GW in the Gaussian and plane-wave scheme
Yeliz Gürdal, Jul. 2016: NCCR MARVEL Junior Retreat, Les Diablerets, Switzerland, Poster: Herringbone reconstruction versus adsorption registry: which one matters more to pyrphyrin adsorption
Sandra Luber, Jul. 2016: Symposium, University of Regensburg, Regensburg, Germany, Talk: Computational investigation and design of biomimetic water splitting catalysts
Sandra Luber, Jul. 2016: Symposium for Theoretical Chemistry, Groningen, The Netherlands, Talk: Computational investigation and design of functional molecules
Sandra Luber, Jul. 2016: Gordon Research Conference, Biddeford, U.S.A., Talk: New approaches for vibrational spectroscopy from density functional theory-based molecular dynamics
Sandra Luber, Jul. 2016: Global Congress of Catalysis, Seoul, South Korea, Talk: What influences the water oxidation activity of homogeneous Co(II)-based catalysts? Computational investigation and design
Hiroko Satoh, Jul. 2016: Euromar 2016, Aarhus, Denmark, Poster: Structural Revision of Pyrone-related Natural Products by Using CAST/CNMR System
Dorothea Golze, 10.06.2016: PASC16 Conference, Lausanne, Switzerland, Talk: Local Density Fitting within a Gaussian and Plane Waves Approach: Accelerating DFT simulations
Andreas Glöß, 10.06.2016: PASC 2016 Conference, Lausanne, Switzerland, Talk: CP2K within the PASC Materials Network
Sebastiano Caravati, Jun. 2016: PASC16 Conference, Lausanne, Switzerland, Poster: Sparse Matrix Multiplication Library for Linear Scaling DFT Calculations in Electronic Structure Codes
Sandra Luber, Jun. 2016: Symposium for Modelling and Analysis of Complex Systems, Humboldt University, Berlin, Germany, Talk: Efficient computational approaches for the characterization and design of functional molecular systems
Sandra Luber, Jun. 2016: World Congress of Advanced Materials, Chongqing, China, Talk: Computational design of nature-inspired molecules for artificial water splitting
Sandra Luber, Jun. 2016: Seminar for theoretical chemistry, University of Heidelberg, Heidelberg, Germany, Talk: Vibrational spectroscopy for the gas and condensed phase
Andreas Glöß, Jun. 2016: PASC 2016 Conference, Lausanne, Switzerland, Poster: CP2K within the PASC Materials Network
Sandra Luber, May. 2016: Department of Chemistry Seminar, University of Geneva, Geneva, Switzerland, Talk: Going beyond the gas phase: computational approaches for liquids and homogeneous catalysis
Sandra Luber, Apr. 2016: Seminar, MPI for Solid State Research, Stuttgart, Germany, Talk: Computational investigation and design of Co(II)-based water oxidation catalysts
Dorothea Golze, 01.03.2016: Seminar, University College, London, United Kingdom, Talk: Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems
Hiroko Satoh, Mar. 2016: The 96th Annual Meeting of The Chemical Society of Japan, Kyoto, Japan, Talk: Exploration of Novel Carbon Structures
Ralph Koitz, 12.02.2016: Seminar zur Oberflächenforschung, Universität Bonn, Bonn, Deutschland, Talk: Metal-supported Boron Nitride: Investigating Structure and Functionality with Large-Scale Simulations
Yeliz Gürdal, 05.02.2016: SACC Spring Meeting, Bern, Switzerland, Poster: From Porphyrins to Pyrphyrins: Adsorption Study on Au(111)
Yeliz Gürdal, 22.01.2016: SAOG Meeting, Fribourg, Switzerland, Talk: From Porphyrins to Pyrphyrins: Adsorption and Metalation on Au(111)
Dorothea Golze, 22.01.2016: Seminar, Martin-Luther-Universität, Halle-Wittenberg, Germany, Talk: Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems
Dorothea Golze, Jan. 2016: Total Energy and Force Methods 2016, Luxembourg, Poster: Local density fitting within a Gaussian and plane waves approach
2015
Andreas Glöss, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster PASC Materials Network: CP2K and QE
Sebastiano Caravati, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster Improving sparse matrix multiplication library performance for linear scaling DFT calculations in CP2K
Florian Hodel, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
Jan Wilhelm, 5.10.2015:
Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
Patrick Seewald, 5.10.2015:
Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
Florian Hodel, 5.10.2015:
Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
Sandra Luber, 21.9.2015:
Symposium on Theoretical Chemistry, Potsdam, Germany: Talk Computationally efficient approaches for liquids and homogeneous catalysis
Sandra Luber, 3.9.2015:
NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Talk Biomimetic catalysts for photochemical water oxidation
Jan Wilhelm, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
Patrick Seewald, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
Florian Hodel, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
Yeliz Gurdal, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
Jürg Hutter, 13.-17.7.2015: CECAM Workshop, Bremen, Germany: Co-organiser & Talk Next generation quantum based molecular dynamics: challenges and perspectives
Jürg Hutter, 15.6.2015: Seminar Chemie, Karlsruhe, Deutschland: Talk Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
Andreas Glöss, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk CP2K within the PASC-SN
Marcella Iannuzzi, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk Formation of Defects and Self-Healing Processes in Single Layer Hexagonal Boron Nitride Supported on Rh(111)
Dorothea Golze, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
Florian Hodel, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Solvation Effects on Electronic Energy Differences of a Co-Cubane
Sandra Luber, 17.3.2015: DPG Spring Meeting, Berlin, Germany: Talk New Spectroscopic Approaches for Periodic Systems
Sandra Luber, 5.3.2015: APS March Meeting, San Antonio, TX, USA: Talk New Spectroscopic Approaches for Periodic Systems
Marcella Iannuzzi, 9.-11.2.2015: Towards Reality in Nanoscale Materials VIII, Levi, Finland: Talk Formation of defects and self-healing processes in single layer hexagonal boron nitride supported on Rh(111)
Jürg Hutter, 6.2.2015: UK CP2K Users Meeting, London, United Kingdom: Talk CP2K: Past, Present, Future
Sandra Luber, 9.12.2014: Seminar for Theoretical Chemistry, University of Stuttgart, Germany: Invited Talk Efficient calculation of spectroscopic properties
Yeliz Gurdal, 6.10.2014: 9th Annual Dorothy Crowfoot Hodgkin Symposium, Zurich, Switzerland: Posters Ab-initio Modeling of TiO2-based Photo-Catalysis for Water Reduction, Research Poster Award, 2nd Prize
Sandra Luber, 5. - 10.10.2014: WATOC 2014, Santiago, Chile: Posters New Approaches for the Calculation of Local Properties and Investigation of efficient catalysts for artificial water splitting
Yeliz Gurdal, 9.-12.9.2014: URRP Summer School, Les Diablerets, Switzerland
Ralph Koitz, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Contributed Talk Ab initio Simulation of Molecular Networks on the Surface of Water
Florian Hodel, 3.6.2014:
Doktorandentag 2014, Zurich, Switzerland: Talk Investigation of Reaction Pathways and (Free) Energies using Metadynamics and the Nudged-Elastc-Band Method
Yeliz Gurdal, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster TiO2 -based Photo-Catalysis for Water Reduction
Dorothea Golze, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
Ralph Koitz, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Ab-initio simulation of two-dimensional networks on the surface of water, Best Poster Award Material Science
Ari Paavo Seitsonen, 9.-15.3.2014: 27. Symposium on Surface Science 2014, St Christof am Arlberg: Poster contribution " On the electronic structure of Au(111), studied with density functional theory "
Ari Paavo Seitsonen, 10.-12.2.2014: Towards Reality in Nanoscale Materials VII, Levi, Finland: Oral contribution " Adsorption of molecules on the h-BN/Rh(111) nanomesh "
Ari Paavo Seitsonen, 28.-29.1.2014: Discussion meeting Pseudo potentials and PAW atomic data: Beyond a "black art"?, Paris
Ari Paavo Seitsonen, 26.11.-1.12.: Invited scientific supervision and CPU-GPU machine installation, Oran, Algeria: Invited oral presentaiton " Usage of VMD for scientific visualisation from molecular dynamics "
Dorothea Golze, 2.-4.10.: Visit to Carine Michel, Laboratoire de Chimie, ENS de Lyon, France: Invited seminar " Adsorption processes at metallic interfaces: An image charnge augmented QM/MM approach "
Ari Paavo Seitsonen, 9.-13.9.: EMLG-JMLG annual meeting 2013, Lille, France: Oral presentation " Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal "
Mandes Schönherr and Andreas Glöss, 6.9.: CSCS User's Day, Lucerne
Dorothea Golze, 21.-26.7.: Summer school "Basic Concepts and First-Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage", Norderney, Germany: Poster "Implementation of the image charge method in QM/MM"
Ari Paavo Seitsonen, 28.-31.5.: International conference Nanomeeting 2013, Minsk, Belarus: Contributed poster " Adsorption of an organic molecule on a corrugated BN/Rh(111) "nanomesh": Atomistic simulation using density functional theory "
Konstanze Hahn, 8.5.: Università degli studi di Cagliari: Invited seminar " Advanced catalytic metal oxide surfaces from a theoretical point of view "
Ari Paavo Seitsonen, 8.-10.4.: Surface-supported molecular nanostructures: Foundations and Functionality, IAS Workshop, Technische Universität München: Invited oral presentation " Electronic and geometrical properties of h-BN nanomesh on transition metal surfaces: Computational investigations "
Ari Paavo Seitsonen, 11.-13.2.: Institute of Nanobiology and Structural Biology of GCRC ASCR, v.v.i., Nove Hrady, Czech Republic: Invited mini-tutorial " Introduction to CP2K "
Ari Paavo Seitsonen, 4.2.: CIGS Mini-workshop, Defects in chalcopyrite solar cell materials, Aalto University, Finland: Informal oral contribution " Efficient implementation of hybrid functional in CP2K/QuickStep for condensed matter simulations "
Konstanze Hahn, 28.10-2.11.: AIChE Annual Meeting, Pittsburgh, PA, USA. Oral Presentations: 1. " First-Principles Investigation of H2O Adsorption On Ti-Doped SnO2(110) Surfaces ", 2. " Investigation of the CO2 Reaction Mechanisms On CeO2(111) and Ni/CeO2(111) Using Density Functional Theory "
Marcella Iannuzzi, 24.-26.9.: Advanced Course entitled "Potential Energy Surface and Dynamics", the National Graduate School in Scientific Computing (NGSSC), Linköping Universität, Sweden: Invited lectures " ab initio MD und Free energy Calculations with MD "
Christiane Pousa Ribeiro, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Improving Communication of Sparse Matrix-Matrix Multiplication in CP2K on Large Scale Parallel Machines "
Dorothea Golze, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Implementation of image charges in QM/MM "
Ralph Koitz, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " DFT Studies of Hexagonal Boron Nitride on Copper Surfaces "
Mauro Del Ben, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
Yannick Misteli, 20.-21.9.: CSCS User Day, Lugano
Dorothea Golze, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Implementation of image charges in QM/MM "
Mauro Del Ben, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Direct MP2 energy: A new implementation based on a two-level parallellisation of integral computation and transformation "
Ralph Koitz, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Hexagonal Boron Nitride on Nickel and Copper Surfaces "
Mandes Schönherr, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
Konstanze Hahn, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy; Poster Presentation " Investigation of Catalytically Active Sites on CeO2-Based Photocatalysts for CO2 Conversion to Hydrocarbons "
Ari P Seitsonen, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy
Mauro Del Ben, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
Mandes Schönherr, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
Ari P Seitsonen, 5.-9.9.: EMLG/JMLG Annual Meeting 2012, Eger, Hungary: Oral presentation " Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics "
Konstanze Hahn, 26.-30.8. Nano2012 (International Conference on Nanostructured
Materials), Rhodes, Greece. Poster Presentation " Ti-doped SnO2 nanoparticles
for gas sensors: First-principles investigation of H2O adsorption on
TiO2-SnO2(110) solid solutions "
Dorothea Golze, 6.-8.8.: CSCS summer school "Introduction to Parallel Programming", Lugano
Konstanze Hahn, 1.-6.7.: International Congress on Catalysis ICC 2012, München: Poster presentation " Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on CeO2(111) using density functional theory "
Christiane Pousa Ribeiro, 17.-20.6.: International Supercomputing Conference, Hamburg: Poster presentation: " Improving Atomistic & Molecular Simulations Performance on Parallel Machines with a Hierarchical Mapping Strategy "
Jürg Hutter, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Invited keynote lecture " Applications of Density Functional Theory in Nanoscience "
Ari P Seitsonen, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Poster " CHP molecule on the h-BN/Rh(111) nanomesh: filling the pores"
Yun Ding, Marcella Iannuzzi, Ralph Koitz, Ari P Seitsonen and Jürg Hutter, 11.6.: MolCH meeting, SNF Headquarters, Bern
Christiane Pousa Ribeiro and Andreas Glöss, 23.-25.5.: Advanced Distributed Memory Parallel Programming: MPI-2.2, MPI 3.0 and PGAS, CSCS Lugano
Yannick Misteli, 25.-26.4.: Performance-Analysen mit dem Intel VTune Amplifier XE Performance Analyser, and Optimieren von Softwareapplikationen Feldkirchen/München, Germany
Jürg Hutter, 12.4.: FHI Theory Seminar, Fritz-Haber-Institut, Berlin
Ari P Seitsonen, 9.-13.4.: Invited professor at Université de Lille 1: Seminar " Structure in 3-hydroxyflavone/methanol mixture: AIMD analysis " in " Journée de solvatation "
Jürg Hutter, 1.-6.4.: Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium
Yun Ding, 29.3.: University of Lugano: Invited seminar "Investigation of Water and Phthalocyanine adsorption on h-BN/Rh(111) nanomesh"
Ari P Seitsonen, 17.2.: Università di Roma Tor Vergata: Invited seminar "Importance of van der Waals interactions in a condensed but disorder matter: Liquid water"
Ari P Seitsonen, 14.2.: University of Orsay: Invited seminar " Carbon (nano)structures on SiC(111) and Au(111) studied with density functional theory "
Ari P Seitsonen, 21.-25.11.: First Euro-Mediterranean conference on materials and renewable energies (EMCMRE-1), Marrakech, Morocco: Invited keynote lecture "Silicene and graphene, graphene and silicene – comparisons and prospects"; poster presentation "Defect energetics in prototype energetics in prototype solar cell material CuInSe2"
Urban Borstnik, 10.-11.10.: EESI Final International Conference, 10 – 11 October 2011, Barcelona,
Spain: Oral presentation "CP2K: Algorithmic Building Blocks for the Future"
Jürg Hutter,
5.-9.9.: CPMD workshop,
Barcelona Science Park: Invited plenary presentation "CP2K: Developments and Applications"
Marcella Iannuzzi,
5.-9.9.: CPMD workshop,
Barcelona Science Park: Invited oral presentation "Moiré structure or nanomesh: the case of graphene and h-BN epitaxially grown on transition metals"
Joost VandeVondele,
5.-9.9.: CPMD2011 workshop,
Barcelona Science Park: Invited oral presentation "Simulating large condensed phase systems with GGA and hybrid density functionals"
Konstanze Hahn,
5.-9.9.: CPMD2011 workshop,
Barcelona Science Park: Poster presentation "Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on a CeO2(111) surface using CP2K"
Rustam Khaliullin,
5.-9.9.: CPMD2011 workshop,
Barcelona Science Park: Oral presentation "Unravelling microscopic origins of complex behaviour in carbon and sodium"
Ari P Seitsonen, 28.8.-2.9.: ECOSS
28 (European Conference on Surface Science), Wroclaw, Poland: Oral
presentation "Electronic and geometric structure of CoTPP on
Ag(111)"
Mauro Del Ben, 17.-19.9.: Parallel Programming Summer School, CSCS, Manno
Yannick Misteli, 1.-31.8.: Visiting Pacific Northwest National Laboratory (PNNL), USA
Yun Din, 17.-22.7.: Ninth
Trienneial Congress of WATOC, Santiago de Compostela, Spain: Poster presentation
"Investigation of h-BN/Rh(111) nanomesh interacting with
water"
Joost VandeVondele, 16.-19.6.: The 15th European Seminar on
Computational Methods in Quantum Chemistry, Oscarsborg, Norway: Seminar
"Ab initio MD of large condensed phase systems with hybrid density
functionals"
Joost VandeVondele, March 13th-16th, Co-Design for exascale computing
(SOS15), Engelberg, Switzerland: Seminar "Large scale simulations
with CP2K"
Joost VandeVondele, 7.-11.3., Modeling natural and artificial
photosynthesis, Lorentz Center Leiden, Netherlands: Seminar "With
new simulation tools towards a comprehensive picture of the active
interface in dye sensitized solar cells"
Urban Borstnik, 18.2.: Spring Meeting 2011: Computational Material
Science, Swiss Association of Computational Chemistry (SACC), Universität
Bern, Bern
Marie-Laure Bonnet, October 13th: Freie Universität Berlin, Daniel
Sebastiani's Group: Seminar "Solid States NMR & Molecular
Dynamics applied to Hydrogen storage materials"
Mandes Schönherr, September 29th-30th: CSCS workshop GPU Programming
with CUDA Fortran and the PGI Accelerator Programming Model
Yun Ding, September 16th: SCS Fall Meeting, Zurich: Poster "Boron
Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
Urban Borstnik, September 16th: SCS Fall Meeting, Zurich: Poster
"Parallel Sparse Matrix Library for Enabling Quantum Chemical
Calculations of Large Systems"
Mandes Schönherr, September 16th: SCS Fall Meeting, Zurich: Poster
"Tree Monte Carlo"
Yun Ding, September 13th-17th: EMRS (European materials research
society) Fall meeting, Warsaw: Talk "Boron Nitride Nanomesh
Interaction with Water"
Ari P Seitsonen, September 13th-17th: EMRS (European materials research
society) Fall meeting, Warsaw: Talk "Solvation of ions in ambient
and super-critical water from ab initio molecular dynamics"
Yun Ding, September 12th-16th: Psik-2010 conference, Berlin: Poster
"Boron Nitride Nanomesh Interaction with Water and Atomic
Hydrogen"
Marie-Laure Bonnet, September 13th-16th: Psik-2010 conference, Berlin:
Poster "Hydrogen Bonding and Local Disorder in Lithium Amide/Imide
from First ;Principles simulations and NMR Spectroscopy"
Yun Ding, September 10th: CSCS Users' Day, Luzern: Poster
"Boron Nitride Nanomesh Interaction with Water and Atomic
Hydrogen"
Urban Borstnik, September 10th: CSCS Users' Day, Luzern: Poster
"Hybrid Parallel Sparse Matrix×Matrix Multiply for Linear-Scaling
Quantum Chemistry Calculations"
Mandes Schönherr, September 10th: CSCS Users' Day, Luzern: Poster
"Tree Monte Carlo"
Urban Borstnik, September 6th-7th: 39th SPEEDUP Workshop on
High-Performance Computing, Zürich: Poster "Sparse Matrix Linear
Algebra and Mixed Precision Techniques for Linear Scaling of Quantum
Calculations"
Mandes Schönherr, September 06th: 39th SPEEDUP Workshop on
High-Performance Computing, Zürich: Poster "Tree Monte
Carlo"
Joost VandeVondele, September 7: Speedup 2010, Zurich: Seminar
"MPI/OpenMP implementation within CP2K, scaling to tens of thousand
of cores"
Joost VandeVondele, September: Gordon Research Conference, Les
Diablerets: Lecture "Applications of hybrid DFT in large condensed
phase systems"
Urban Borstnik, August 23rd-24th: HP2C/CSCS Workshop, CSCS, Lugano
Valery Weber, August 14th-28th, guest scientist at the Los Alamos
National Laboratory, USA
Ari P Seitsonen, August 8th-13th: Gordon Research Conference
"Water & aqueous solutions", Holderness (USA): Poster
"Structure of AIMD-Liquid Water with Different Recipes for van der
Waals Interactions"
Ari P Seitsonen, August 6th: Sandia
National Laboratories, Albuquerque (USA): Talk "Ambient and
super-critical water via ab initio molecular dynamics: Schemes involving
van der Waals forces"
Joost VandeVondele, July 12th-14th: CECAM, Lausanne: Seminar "With
new simulation tools towards a comprehensive picture of the active
interface in dye sensitized solar cells"
Vincent Tognetti, July 4th-8th: 12emes rencontres des chimistes
theoriciens francais (RCTF), Namur (Belgium): Poster "DFT et
interactions de van der Waals : quelques exemples"
Marie-Laure Bonnet, July 4th-8th: 12emes rencontres des chimistes
theoriciens francais (RCTF), Namur (Belgium): Poster "Etude du
stokage de H2 dans les composes de lithium amide/imide par
spectroscopie RMN en phase solide et par dynamique moléculaire"
Valery Weber, June 30th-July 2nd, Basel: 6th International Workshop on
Parallel Matrix Algorithms and Applications (PMAA'10)
Urban Borstnik, June 29th-July 2nd: 6th International Workshop on
Parallel Matrix Algorithms and Applications. Universität Basel: Talk
"Parallel Sparse Matrix Library and Preconditioner Construction for
Quantum Chemical Calculations of Large Systems"
Joost VandeVondele, June 11th: USI, Lugano: Seminar "Hybrid
density functional theory for complex systems"
Jürg Hutter, June 8th: Seminar Theoretische Chemie, Universität
Leipzig: "Large Scale Ab Initio Molecular Dynamics Methods and
Applications"
Joost VandeVondele, May 31st: IBM Zurich: Seminar "Hybrid density
functional theory for complex systems"
Joost VandeVondele, May 28th: BASF, Ludwigshafen: Seminar "With
new simulation tools towards a comprehensive picture of the active
interface in dye sensitized solar cells"
Marcella Iannuzzi, May 25th-29th, Lyon: IDECAT Summer school
"Computational Methods for Material Science and Catalysis":
Lecture "Ab Initio molecular dynamics simulations"
Jürg Hutter, April 22nd: ACMM Spring Symposium, Amsterdam: Talk
"Large Scale Ab Initio Molecular Dynamics Methods and
Applications"
Jürg Hutter, April 21st: Seminar Physikalische Chemie, University
Leiden: "Boron Nitride Nanomesh"
Urban Borstnik, March 26th: Swiss National Supercomputing Centre: User
Assembly, Luzern
Joost VandeVondele, March 17th-19th: Chemistry department, Oslo:
Seminar "With new simulation tools towards a comprehensive picture
of the active interface in dye sensitized solar cells"
Jürg Hutter, March 16th-17th: HP2C Kickoff Workshop, Lugano: "New
Frontiers in Ab Initio Molecular Dynamics"
Joost VandeVondele, March 14th-17th: Blue light photoreceptors,
Chiemsee: Seminar "Recent developments in large scale ab initio
molecular dynamics"
Vincent Tognetti, March 11th: Université Rouen (France): Seminar
"Interactions en catalyse : une approche theorique"
Joost VandeVondele, March 1st-3rd: PNNL, Frontiers in Catalysis Science
and Engineering, Richland: Seminar "With new simulation tools
towards a comprehensive picture of the active interface in dye sensitized
solar cells"
Jürg Hutter, February 28th-March 2nd: International Symposium on
Theoretical and Computational Chemistry, Mülheim an der Ruhr: Talk
"Efficient and Stable Hartree-Fock Exchange in Periodic
Systems"
Joost VandeVondele, February 24th-26th: SIAM on Parallel Processing for
Scientific Computing, Seattle: Seminar "A linear scaling and
massively parallel solver for the electrostatic problem in quantum
chemical calculations"
Marie-Laure Bonnet, February 17th-19th: Proton Conduction Meeting, Frei
Universität Berlin: Seminar "Solid State NMR & Molecular
Dynamics Applied to Hydrogen Storage Materials"
Talks & Posters
Presented by members of Professor Hutter's group
2015
Andreas Glöss, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster PASC Materials Network: CP2K and QE
Sebastiano Caravati, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster Improving sparse matrix multiplication library performance for linear scaling DFT calculations in CP2K
Florian Hodel, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
Jan Wilhelm, 5.10.2015:
Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
Patrick Seewald, 5.10.2015:
Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
Florian Hodel, 5.10.2015:
Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
Sandra Luber, 21.9.2015:
Symposium on Theoretical Chemistry, Potsdam, Germany: Talk Computationally efficient approaches for liquids and homogeneous catalysis
Sandra Luber, 3.9.2015:
NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Talk Biomimetic catalysts for photochemical water oxidation
Jan Wilhelm, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
Patrick Seewald, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
Florian Hodel, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
Yeliz Gurdal, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
Jürg Hutter, 13.-17.7.2015: CECAM Workshop, Bremen, Germany: Co-organiser & Talk Next generation quantum based molecular dynamics: challenges and perspectives
Jürg Hutter, 15.6.2015: Seminar Chemie, Karlsruhe, Deutschland: Talk Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
Andreas Glöss, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk CP2K within the PASC-SN
Marcella Iannuzzi, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk Formation of Defects and Self-Healing Processes in Single Layer Hexagonal Boron Nitride Supported on Rh(111)
Dorothea Golze, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
Florian Hodel, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Solvation Effects on Electronic Energy Differences of a Co-Cubane
Sandra Luber, 17.3.2015: DPG Spring Meeting, Berlin, Germany: Talk New Spectroscopic Approaches for Periodic Systems
Sandra Luber, 5.3.2015: APS March Meeting, San Antonio, TX, USA: Talk New Spectroscopic Approaches for Periodic Systems
Marcella Iannuzzi, 9.-11.2.2015: Towards Reality in Nanoscale Materials VIII, Levi, Finland: Talk Formation of defects and self-healing processes in single layer hexagonal boron nitride supported on Rh(111)
Jürg Hutter, 6.2.2015: UK CP2K Users Meeting, London, United Kingdom: Talk CP2K: Past, Present, Future
Sandra Luber, 9.12.2014: Seminar for Theoretical Chemistry, University of Stuttgart, Germany: Invited Talk Efficient calculation of spectroscopic properties
Yeliz Gurdal, 6.10.2014: 9th Annual Dorothy Crowfoot Hodgkin Symposium, Zurich, Switzerland: Posters Ab-initio Modeling of TiO2-based Photo-Catalysis for Water Reduction, Research Poster Award, 2nd Prize
Sandra Luber, 5. - 10.10.2014: WATOC 2014, Santiago, Chile: Posters New Approaches for the Calculation of Local Properties and Investigation of efficient catalysts for artificial water splitting
Yeliz Gurdal, 9.-12.9.2014: URRP Summer School, Les Diablerets, Switzerland
Ralph Koitz, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Contributed Talk Ab initio Simulation of Molecular Networks on the Surface of Water
Florian Hodel, 3.6.2014:
Doktorandentag 2014, Zurich, Switzerland: Talk Investigation of Reaction Pathways and (Free) Energies using Metadynamics and the Nudged-Elastc-Band Method
Yeliz Gurdal, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster TiO2 -based Photo-Catalysis for Water Reduction
Dorothea Golze, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
Ralph Koitz, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Ab-initio simulation of two-dimensional networks on the surface of water, Best Poster Award Material Science
Ari Paavo Seitsonen, 9.-15.3.2014: 27. Symposium on Surface Science 2014, St Christof am Arlberg: Poster contribution " On the electronic structure of Au(111), studied with density functional theory "
Ari Paavo Seitsonen, 10.-12.2.2014: Towards Reality in Nanoscale Materials VII, Levi, Finland: Oral contribution " Adsorption of molecules on the h-BN/Rh(111) nanomesh "
Ari Paavo Seitsonen, 28.-29.1.2014: Discussion meeting Pseudo potentials and PAW atomic data: Beyond a "black art"?, Paris
Ari Paavo Seitsonen, 26.11.-1.12.: Invited scientific supervision and CPU-GPU machine installation, Oran, Algeria: Invited oral presentaiton " Usage of VMD for scientific visualisation from molecular dynamics "
Dorothea Golze, 2.-4.10.: Visit to Carine Michel, Laboratoire de Chimie, ENS de Lyon, France: Invited seminar " Adsorption processes at metallic interfaces: An image charnge augmented QM/MM approach "
Ari Paavo Seitsonen, 9.-13.9.: EMLG-JMLG annual meeting 2013, Lille, France: Oral presentation " Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal "
Mandes Schönherr and Andreas Glöss, 6.9.: CSCS User's Day, Lucerne
Dorothea Golze, 21.-26.7.: Summer school "Basic Concepts and First-Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage", Norderney, Germany: Poster "Implementation of the image charge method in QM/MM"
Ari Paavo Seitsonen, 28.-31.5.: International conference Nanomeeting 2013, Minsk, Belarus: Contributed poster " Adsorption of an organic molecule on a corrugated BN/Rh(111) "nanomesh": Atomistic simulation using density functional theory "
Konstanze Hahn, 8.5.: Università degli studi di Cagliari: Invited seminar " Advanced catalytic metal oxide surfaces from a theoretical point of view "
Ari Paavo Seitsonen, 8.-10.4.: Surface-supported molecular nanostructures: Foundations and Functionality, IAS Workshop, Technische Universität München: Invited oral presentation " Electronic and geometrical properties of h-BN nanomesh on transition metal surfaces: Computational investigations "
Ari Paavo Seitsonen, 11.-13.2.: Institute of Nanobiology and Structural Biology of GCRC ASCR, v.v.i., Nove Hrady, Czech Republic: Invited mini-tutorial " Introduction to CP2K "
Ari Paavo Seitsonen, 4.2.: CIGS Mini-workshop, Defects in chalcopyrite solar cell materials, Aalto University, Finland: Informal oral contribution " Efficient implementation of hybrid functional in CP2K/QuickStep for condensed matter simulations "
Konstanze Hahn, 28.10-2.11.: AIChE Annual Meeting, Pittsburgh, PA, USA. Oral Presentations: 1. " First-Principles Investigation of H2O Adsorption On Ti-Doped SnO2(110) Surfaces ", 2. " Investigation of the CO2 Reaction Mechanisms On CeO2(111) and Ni/CeO2(111) Using Density Functional Theory "
Marcella Iannuzzi, 24.-26.9.: Advanced Course entitled "Potential Energy Surface and Dynamics", the National Graduate School in Scientific Computing (NGSSC), Linköping Universität, Sweden: Invited lectures " ab initio MD und Free energy Calculations with MD "
Christiane Pousa Ribeiro, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Improving Communication of Sparse Matrix-Matrix Multiplication in CP2K on Large Scale Parallel Machines "
Dorothea Golze, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Implementation of image charges in QM/MM "
Ralph Koitz, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " DFT Studies of Hexagonal Boron Nitride on Copper Surfaces "
Mauro Del Ben, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
Yannick Misteli, 20.-21.9.: CSCS User Day, Lugano
Dorothea Golze, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Implementation of image charges in QM/MM "
Mauro Del Ben, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Direct MP2 energy: A new implementation based on a two-level parallellisation of integral computation and transformation "
Ralph Koitz, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Hexagonal Boron Nitride on Nickel and Copper Surfaces "
Mandes Schönherr, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
Konstanze Hahn, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy; Poster Presentation " Investigation of Catalytically Active Sites on CeO2-Based Photocatalysts for CO2 Conversion to Hydrocarbons "
Ari P Seitsonen, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy
Mauro Del Ben, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
Mandes Schönherr, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
Ari P Seitsonen, 5.-9.9.: EMLG/JMLG Annual Meeting 2012, Eger, Hungary: Oral presentation " Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics "
Konstanze Hahn, 26.-30.8. Nano2012 (International Conference on Nanostructured
Materials), Rhodes, Greece. Poster Presentation " Ti-doped SnO2 nanoparticles
for gas sensors: First-principles investigation of H2O adsorption on
TiO2-SnO2(110) solid solutions "
Dorothea Golze, 6.-8.8.: CSCS summer school "Introduction to Parallel Programming", Lugano
Konstanze Hahn, 1.-6.7.: International Congress on Catalysis ICC 2012, München: Poster presentation " Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on CeO2(111) using density functional theory "
Christiane Pousa Ribeiro, 17.-20.6.: International Supercomputing Conference, Hamburg: Poster presentation: " Improving Atomistic & Molecular Simulations Performance on Parallel Machines with a Hierarchical Mapping Strategy "
Jürg Hutter, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Invited keynote lecture " Applications of Density Functional Theory in Nanoscience "
Ari P Seitsonen, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Poster " CHP molecule on the h-BN/Rh(111) nanomesh: filling the pores"
Yun Ding, Marcella Iannuzzi, Ralph Koitz, Ari P Seitsonen and Jürg Hutter, 11.6.: MolCH meeting, SNF Headquarters, Bern
Christiane Pousa Ribeiro and Andreas Glöss, 23.-25.5.: Advanced Distributed Memory Parallel Programming: MPI-2.2, MPI 3.0 and PGAS, CSCS Lugano
Yannick Misteli, 25.-26.4.: Performance-Analysen mit dem Intel VTune Amplifier XE Performance Analyser, and Optimieren von Softwareapplikationen Feldkirchen/München, Germany
Jürg Hutter, 12.4.: FHI Theory Seminar, Fritz-Haber-Institut, Berlin
Ari P Seitsonen, 9.-13.4.: Invited professor at Université de Lille 1: Seminar " Structure in 3-hydroxyflavone/methanol mixture: AIMD analysis " in " Journée de solvatation "
Jürg Hutter, 1.-6.4.: Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium
Yun Ding, 29.3.: University of Lugano: Invited seminar "Investigation of Water and Phthalocyanine adsorption on h-BN/Rh(111) nanomesh"
Ari P Seitsonen, 17.2.: Università di Roma Tor Vergata: Invited seminar "Importance of van der Waals interactions in a condensed but disorder matter: Liquid water"
Ari P Seitsonen, 14.2.: University of Orsay: Invited seminar " Carbon (nano)structures on SiC(111) and Au(111) studied with density functional theory "
Ari P Seitsonen, 21.-25.11.: First Euro-Mediterranean conference on materials and renewable energies (EMCMRE-1), Marrakech, Morocco: Invited keynote lecture "Silicene and graphene, graphene and silicene – comparisons and prospects"; poster presentation "Defect energetics in prototype energetics in prototype solar cell material CuInSe2"
Urban Borstnik, 10.-11.10.: EESI Final International Conference, 10 – 11 October 2011, Barcelona,
Spain: Oral presentation "CP2K: Algorithmic Building Blocks for the Future"
Jürg Hutter,
5.-9.9.: CPMD workshop,
Barcelona Science Park: Invited plenary presentation "CP2K: Developments and Applications"
Marcella Iannuzzi,
5.-9.9.: CPMD workshop,
Barcelona Science Park: Invited oral presentation "Moiré structure or nanomesh: the case of graphene and h-BN epitaxially grown on transition metals"
Joost VandeVondele,
5.-9.9.: CPMD2011 workshop,
Barcelona Science Park: Invited oral presentation "Simulating large condensed phase systems with GGA and hybrid density functionals"
Konstanze Hahn,
5.-9.9.: CPMD2011 workshop,
Barcelona Science Park: Poster presentation "Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on a CeO2(111) surface using CP2K"
Rustam Khaliullin,
5.-9.9.: CPMD2011 workshop,
Barcelona Science Park: Oral presentation "Unravelling microscopic origins of complex behaviour in carbon and sodium"
Ari P Seitsonen, 28.8.-2.9.: ECOSS
28 (European Conference on Surface Science), Wroclaw, Poland: Oral
presentation "Electronic and geometric structure of CoTPP on
Ag(111)"
Mauro Del Ben, 17.-19.9.: Parallel Programming Summer School, CSCS, Manno
Yannick Misteli, 1.-31.8.: Visiting Pacific Northwest National Laboratory (PNNL), USA
Yun Din, 17.-22.7.: Ninth
Trienneial Congress of WATOC, Santiago de Compostela, Spain: Poster presentation
"Investigation of h-BN/Rh(111) nanomesh interacting with
water"
Joost VandeVondele, 16.-19.6.: The 15th European Seminar on
Computational Methods in Quantum Chemistry, Oscarsborg, Norway: Seminar
"Ab initio MD of large condensed phase systems with hybrid density
functionals"
Joost VandeVondele, March 13th-16th, Co-Design for exascale computing
(SOS15), Engelberg, Switzerland: Seminar "Large scale simulations
with CP2K"
Joost VandeVondele, 7.-11.3., Modeling natural and artificial
photosynthesis, Lorentz Center Leiden, Netherlands: Seminar "With
new simulation tools towards a comprehensive picture of the active
interface in dye sensitized solar cells"
Urban Borstnik, 18.2.: Spring Meeting 2011: Computational Material
Science, Swiss Association of Computational Chemistry (SACC), Universität
Bern, Bern
Marie-Laure Bonnet, October 13th: Freie Universität Berlin, Daniel
Sebastiani's Group: Seminar "Solid States NMR & Molecular
Dynamics applied to Hydrogen storage materials"
Mandes Schönherr, September 29th-30th: CSCS workshop GPU Programming
with CUDA Fortran and the PGI Accelerator Programming Model
Yun Ding, September 16th: SCS Fall Meeting, Zurich: Poster "Boron
Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
Urban Borstnik, September 16th: SCS Fall Meeting, Zurich: Poster
"Parallel Sparse Matrix Library for Enabling Quantum Chemical
Calculations of Large Systems"
Mandes Schönherr, September 16th: SCS Fall Meeting, Zurich: Poster
"Tree Monte Carlo"
Yun Ding, September 13th-17th: EMRS (European materials research
society) Fall meeting, Warsaw: Talk "Boron Nitride Nanomesh
Interaction with Water"
Ari P Seitsonen, September 13th-17th: EMRS (European materials research
society) Fall meeting, Warsaw: Talk "Solvation of ions in ambient
and super-critical water from ab initio molecular dynamics"
Yun Ding, September 12th-16th: Psik-2010 conference, Berlin: Poster
"Boron Nitride Nanomesh Interaction with Water and Atomic
Hydrogen"
Marie-Laure Bonnet, September 13th-16th: Psik-2010 conference, Berlin:
Poster "Hydrogen Bonding and Local Disorder in Lithium Amide/Imide
from First ;Principles simulations and NMR Spectroscopy"
Yun Ding, September 10th: CSCS Users' Day, Luzern: Poster
"Boron Nitride Nanomesh Interaction with Water and Atomic
Hydrogen"
Urban Borstnik, September 10th: CSCS Users' Day, Luzern: Poster
"Hybrid Parallel Sparse Matrix×Matrix Multiply for Linear-Scaling
Quantum Chemistry Calculations"
Mandes Schönherr, September 10th: CSCS Users' Day, Luzern: Poster
"Tree Monte Carlo"
Urban Borstnik, September 6th-7th: 39th SPEEDUP Workshop on
High-Performance Computing, Zürich: Poster "Sparse Matrix Linear
Algebra and Mixed Precision Techniques for Linear Scaling of Quantum
Calculations"
Mandes Schönherr, September 06th: 39th SPEEDUP Workshop on
High-Performance Computing, Zürich: Poster "Tree Monte
Carlo"
Joost VandeVondele, September 7: Speedup 2010, Zurich: Seminar
"MPI/OpenMP implementation within CP2K, scaling to tens of thousand
of cores"
Joost VandeVondele, September: Gordon Research Conference, Les
Diablerets: Lecture "Applications of hybrid DFT in large condensed
phase systems"
Urban Borstnik, August 23rd-24th: HP2C/CSCS Workshop, CSCS, Lugano
Valery Weber, August 14th-28th, guest scientist at the Los Alamos
National Laboratory, USA
Ari P Seitsonen, August 8th-13th: Gordon Research Conference
"Water & aqueous solutions", Holderness (USA): Poster
"Structure of AIMD-Liquid Water with Different Recipes for van der
Waals Interactions"
Ari P Seitsonen, August 6th: Sandia
National Laboratories, Albuquerque (USA): Talk "Ambient and
super-critical water via ab initio molecular dynamics: Schemes involving
van der Waals forces"
Joost VandeVondele, July 12th-14th: CECAM, Lausanne: Seminar "With
new simulation tools towards a comprehensive picture of the active
interface in dye sensitized solar cells"
Vincent Tognetti, July 4th-8th: 12emes rencontres des chimistes
theoriciens francais (RCTF), Namur (Belgium): Poster "DFT et
interactions de van der Waals : quelques exemples"
Marie-Laure Bonnet, July 4th-8th: 12emes rencontres des chimistes
theoriciens francais (RCTF), Namur (Belgium): Poster "Etude du
stokage de H2 dans les composes de lithium amide/imide par
spectroscopie RMN en phase solide et par dynamique moléculaire"
Valery Weber, June 30th-July 2nd, Basel: 6th International Workshop on
Parallel Matrix Algorithms and Applications (PMAA'10)
Urban Borstnik, June 29th-July 2nd: 6th International Workshop on
Parallel Matrix Algorithms and Applications. Universität Basel: Talk
"Parallel Sparse Matrix Library and Preconditioner Construction for
Quantum Chemical Calculations of Large Systems"
Joost VandeVondele, June 11th: USI, Lugano: Seminar "Hybrid
density functional theory for complex systems"
Jürg Hutter, June 8th: Seminar Theoretische Chemie, Universität
Leipzig: "Large Scale Ab Initio Molecular Dynamics Methods and
Applications"
Joost VandeVondele, May 31st: IBM Zurich: Seminar "Hybrid density
functional theory for complex systems"
Joost VandeVondele, May 28th: BASF, Ludwigshafen: Seminar "With
new simulation tools towards a comprehensive picture of the active
interface in dye sensitized solar cells"
Marcella Iannuzzi, May 25th-29th, Lyon: IDECAT Summer school
"Computational Methods for Material Science and Catalysis":
Lecture "Ab Initio molecular dynamics simulations"
Jürg Hutter, April 22nd: ACMM Spring Symposium, Amsterdam: Talk
"Large Scale Ab Initio Molecular Dynamics Methods and
Applications"
Jürg Hutter, April 21st: Seminar Physikalische Chemie, University
Leiden: "Boron Nitride Nanomesh"
Urban Borstnik, March 26th: Swiss National Supercomputing Centre: User
Assembly, Luzern
Joost VandeVondele, March 17th-19th: Chemistry department, Oslo:
Seminar "With new simulation tools towards a comprehensive picture
of the active interface in dye sensitized solar cells"
Jürg Hutter, March 16th-17th: HP2C Kickoff Workshop, Lugano: "New
Frontiers in Ab Initio Molecular Dynamics"
Joost VandeVondele, March 14th-17th: Blue light photoreceptors,
Chiemsee: Seminar "Recent developments in large scale ab initio
molecular dynamics"
Vincent Tognetti, March 11th: Université Rouen (France): Seminar
"Interactions en catalyse : une approche theorique"
Joost VandeVondele, March 1st-3rd: PNNL, Frontiers in Catalysis Science
and Engineering, Richland: Seminar "With new simulation tools
towards a comprehensive picture of the active interface in dye sensitized
solar cells"
Jürg Hutter, February 28th-March 2nd: International Symposium on
Theoretical and Computational Chemistry, Mülheim an der Ruhr: Talk
"Efficient and Stable Hartree-Fock Exchange in Periodic
Systems"
Joost VandeVondele, February 24th-26th: SIAM on Parallel Processing for
Scientific Computing, Seattle: Seminar "A linear scaling and
massively parallel solver for the electrostatic problem in quantum
chemical calculations"
Marie-Laure Bonnet, February 17th-19th: Proton Conduction Meeting, Frei
Universität Berlin: Seminar "Solid State NMR & Molecular
Dynamics Applied to Hydrogen Storage Materials"
