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Eleventh International Workshop on Computational Physics and Material Science: Total Energy and Force Methods | (smr 1491)
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  • Thursday, 16 January 2003
    • 08:40 - 08:50 Opening
      Location: Main Building Main Lecture Hall
      • 08:40 Opening 10'
    • 08:50 - 09:30 What is special about MgB2 Minerals
      Location: Main Building Main Lecture Hall
      • 08:50 What is special about MgB2 Minerals 40'
        Speaker: Ole Krog Anderson (Max-Planck-Institut für Festkoerperforschung, Stuttgart, Germany)
    • 09:30 - 10:00 Recent Progress in Computational Crystallography
      Location: Main Building Main Lecture Hall
      • 09:30 Recent Progress in Computational Crystallography 30'
        Speaker: Björn Winkler (Johann Wolfgang Goethe-Universität, Frankfurt, Germany)
    • 10:00 - 10:30 Thermoelasticity of Mantle Minerals from First Principles
      Location: Main Building Main Lecture Hall
      • 10:00 Thermoelasticity of Mantle Minerals from First Principles 30'
        Speaker: Renata Wentzcovitch (University of Minnesota, U.S.A.)
    • 10:30 - 11:00 LDA+U Calculation of Iron-containing Minerals
      Location: Main Building Main Lecture Hall
      • 10:30 LDA+U Calculation of Iron-containing Minerals 30'
        Speaker: Stefano de Gironcoli (SISSA and DEMOCRITOS, Trieste, Italy)
    • 11:00 - 11:30 Coffee Break
      Location: Main Building, Lobby
      • 11:00 Coffee Break 30'
    • 11:30 - 12:00 The Reactivity of Metal Films and Metal clusters on Oxide Supports
      Location: Main Building Main Lecture Hall
      • 11:30 The Reactivity of Metal Films and Metal clusters on Oxide Supports 30'
        Speaker: Bjørk Hammer (Institute of Physics & Astronomy, University of Aarhus, Denmark)
    • 12:00 - 12:20 The Interaction of Ethylene with Prefect, Defective and Oxygen Covered Silver Surfaces
      Location: Main Building Main Lecture Hall
      • 12:00 The Interaction of Ethylene with Prefect, Defective and Oxygen Covered Silver Surfaces 20'
        Speaker: Anton Kokalj (Jozef Stefan Institute, Ljubljana, Slovenia)
    • 12:20 - 12:40 First Principles, Atomistic Thermodynamics for Oxidation Catalysis
      Location: Main Building Main Lecture Hall
      • 12:20 First Principles, Atomistic Thermodynamics for Oxidation Catalysis 20'
        Speaker: Karsten Reuter (FOM Instituut voor Atoom - en Molecuulfysica, Amsterdam, The Netherlands)
    • 12:40 - 14:30 Lunch Break
      Location: Main Building Cafeteria
      • 12:40 Lunch Break 1h50'
    • 14:30 - 15:00 Electron-Hole Excitations in the Quasiparticle Picture and in the Density-Functional Framework
      Location: Main Building Main Lecture Hall
      • 14:30 Electron-Hole Excitations in the Quasiparticle Picture and in the Density-Functional Framework 30'
        Speaker: Lucia Reining (Laboratoire des Solides Irradies, Ecole Polytechnique, Palaiseau, France)
    • 15:00 - 15:30 Force Calculations within the Tamm-Dancoff Approximation to TDDFT
      Location: Main Building Main Lecture Hall
      • 15:00 Force Calculations within the Tamm-Dancoff Approximation to TDDFT 30'
        Speaker: Juerg Hutter (Physikalisch-Chem Institute, Zürich, Switzerland)
    • 15:30 - 16:00 Calculation of Ab Initio Forces for Optically Excited States
      Location: Main Building Main Lecture Hall
      • 15:30 Calculation of Ab Initio Forces for Optically Excited States 30'
        Speaker: Sohrab Ismail-Beigi (University of California, Berkeley, U.S.A.)
    • 16:00 - 16:30 A Full-Potential All-Electron Implementation of the GW Method
      Location: Main Building Main Lecture Hall
      • 16:00 A Full-Potential All-Electron Implementation of the GW Method 30'
        Speaker: Mark van Schilfgaarde (Arizona State University, Tempe, U.S.A.)
    • 16:30 - 17:00 Coffee Break
      Location: Main Building, Lobby
      • 16:30 Coffee Break 30'
    • 17:00 - 18:30 Round Table on Community Codes for Electronic-Structure Calculations: Present Status, Open Issues, and Future Perspectives Posters
      Location: Main Building Main Lecture Hall
      • 17:00 Round Table on Community Codes for Electronic-Structure Calculations: Present Status, Open Issues, and Future Perspectives Posters 1h30'
    • 18:30 - 18:30 Traditional Poster Session with Cheese, Prosciutto, Soft Drinks and Wine. Posters will be up all meeting
      Location: Main Building, Lobby
      • 18:30 Traditional Poster Session with Cheese, Prosciutto, Soft Drinks and Wine. Posters will be up all meeting
  • Friday, 17 January 2003
    • 09:00 - 09:30 Ab-initio Simulations of Molecular Fluids: Structural and Electronic Properties and the Influence of a Magnetic Field
      Location: Main Building Main Lecture Hall
      • 09:00 Ab-initio Simulations of Molecular Fluids: Structural and Electronic Properties and the Influence of a Magnetic Field 30'
        Speaker: Giulia Galli (Lawrence Livermore National Laboratory, Livermore, U.S.A.)
    • 09:30 - 10:00 Ab-initio Calculation of Vibrational Raman Spectra in Large Systems
      Location: Main Building Main Lecture Hall
      • 09:30 Ab-initio Calculation of Vibrational Raman Spectra in Large Systems 30'
        Speaker: Francesco Mauri (Universite Pierre et Marie Curie, Paris, France)
    • 10:00 - 10:20 Ab-initio Molecular Dynamics in a finite Homogeneous Electric Field
      Location: Main Building Main Lecture Hall
      • 10:00 Ab-initio Molecular Dynamics in a finite Homogeneous Electric Field 20'
        Speaker: Alfredo Pasquarello (EPFL, Lausanne, Switzerland)
    • 10:20 - 10:40 First-Principles Approach to Insulators in Finite Electric Fields
      Location: Main Building Main Lecture Hall
      • 10:20 First-Principles Approach to Insulators in Finite Electric Fields 20'
        Speaker: Jorge Iniguez (Rutgers University, Piscataway, U.S.A.)
    • 10:40 - 11:00 Coffee Break
      Location: Main Building, Lobby
      • 10:40 Coffee Break 20'
    • 11:00 - 11:30 Coupled Electron-Ion Monte Carlo
      Location: Main Building Main Lecture Hall
      • 11:00 Coupled Electron-Ion Monte Carlo 30'
        Speaker: David Ceperley (University of Illinois and NCSA, Urbana, U.S.A.)
    • 11:30 - 11:50 Energy Minimization for VMC Wave Function
      Location: Main Building Main Lecture Hall
      • 11:30 Energy Minimization for VMC Wave Function 20'
        Speaker: Stephen Fahy (University College, Cork, Ireland)
    • 11:50 - 12:10 Linear-Scaling QMC
      Location: Main Building Main Lecture Hall
      • 11:50 Linear-Scaling QMC 20'
        Speaker: Andrew Williamson (Lawrence Livermore National Laboratory, Livermore, U.S.A.)
    • 12:10 - 12:30 Continuum Quantum Monte Carlo Method Using Random Walks with Slater Determinants
      Location: Main Building Main Lecture Hall
      • 12:10 Continuum Quantum Monte Carlo Method Using Random Walks with Slater Determinants 20'
        Speaker: Shiwei Zhang (College of William and Mary, Williamsburg, U.S.A.)
    • 12:30 - 14:30 Lunch Break
      Location: Main Building Cafeteria
      • 12:30 Lunch Break 2h0'
    • 14:30 - 15:00 Electronic Transport in Nanoscale Conductors from First Principles
      Location: Main Building Main Lecture Hall
      • 14:30 Electronic Transport in Nanoscale Conductors from First Principles 30'
        Speaker: Massimiliano Di Ventra (Virginia Technical, Blacksburg, VA, U.S.A.)
    • 15:00 - 15:30 Electron-Phonon Interaction in Atomic Wires
      Location: Main Building Main Lecture Hall
      • 15:00 Electron-Phonon Interaction in Atomic Wires 30'
        Speaker: Tchavdar Todorov (Queen's University Belfast, U.K.)
    • 15:30 - 16:00 A New Open Quantum System Approach for the Calculation of Non-Equilibrium Transport Properties
      Location: Main Building Main Lecture Hall
      • 15:30 A New Open Quantum System Approach for the Calculation of Non-Equilibrium Transport Properties 30'
        Speaker: Ralph Gebauer (Princeton University, U.S.A. and ICTP)
    • 16:00 - 16:30 Ab-Initio Electron Transport Calculations with TranSIESTA
      Location: Main Building Main Lecture Hall
      • 16:00 Ab-Initio Electron Transport Calculations with TranSIESTA 30'
        Speaker: Kurt Stokbro (MIC - Mikroelektronik Centret, Lyngby, Denmark)
    • 16:30 - 17:00 Coffee Break
      Location: Main Building, Lobby
      • 16:30 Coffee Break 30'
    • 17:00 - 18:00 Free Time - Posters Up
      Location: Main Building, Lobby
      • 17:00 Free Time - Posters Up 1h0'
    • 18:00 - 18:00 Conference Dinner - "Antica Trattoria Suban", Trieste
      Location: Main Building Main Lecture Hall
      • 18:00 Conference Dinner - "Antica Trattoria Suban", Trieste
  • Saturday, 18 January 2003
    • 09:00 - 09:30 Multiple Time Scale Simulations of Solids
      Location: Main Building Main Lecture Hall
      • 09:00 Multiple Time Scale Simulations of Solids 30'
        Speaker: Hannes Jonsson (University of Washington, Seattle, U.S.A.)
    • 09:30 - 10:00 An Efficient Method to Reconstruct Multidimensional Free Energy Surfaces by Molecular Dynamics
      Location: Main Building Main Lecture Hall
      • 09:30 An Efficient Method to Reconstruct Multidimensional Free Energy Surfaces by Molecular Dynamics 30'
        Speaker: Alessandro Laio (CSCS Science Division, Zürich, Switzerland)
    • 10:00 - 10:30 Coffee Break
      Location: Main Building, Lobby
      • 10:00 Coffee Break 30'
    • 10:30 - 11:00 Breaking the Peptide Bond in Enzymes and in Aqueous Solution
      Location: Main Building Main Lecture Hall
      • 10:30 Breaking the Peptide Bond in Enzymes and in Aqueous Solution 30'
        Speaker: Paolo Carloni (SISSA and DEMOCRITOS, Trieste, Italy)
    • 11:00 - 11:30 Ab-initio Fragment Orbital Method and its Application to Large Bio-Molecules
      Location: Main Building Main Lecture Hall
      • 11:00 Ab-initio Fragment Orbital Method and its Application to Large Bio-Molecules 30'
        Speaker: Kazuo Kitaura (Research Institute for Computational Sciences, Tsukuba, Japan)
    • 11:30 - 12:10 Special Talk on: Biomolecules at Soft Interfaces
      Location: Main Building Main Lecture Hall
      • 11:30 Special Talk on: Biomolecules at Soft Interfaces 40'
        Speaker: Mike Klein (University of Pennsylvania, Philadelphia, U.S.A.)
    • 12:10 - 12:30 Closing Remarks
      Location: Main Building Main Lecture Hall
      • 12:10 Closing Remarks 20'
        Speaker: Volker Heine (Cavendish Laboratory (TCM), Cambridge, U.K.)
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