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Spring College on Computational Nanoscience | (smr 2145)
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  • Monday, 17 May 2010
    • 08:30 - 09:45 Registration and Administrative Matters - Leonardo Building, main entrance level, ground floor
      • 08:30 Registration and Administrative Matters - Leonardo Building, main entrance level, ground floor 1h15'
    • 09:45 - 10:00 Opening Remarks
      • 09:45 Opening Remarks 15'
        Speaker: Professor Fernando QUEVEDO (ICTP Director)
    • 10:00 - 11:00 Electronic structure: Yesterday, Today and Tomorrow
      • 10:00 Electronic structure: Yesterday, Today and Tomorrow 1h0'
        Speaker: R.M. MARTIN (Univ. of Illinois at Urbana Champaign, USA)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Computational science as nanotechnology pillar
      • 11:30 Computational science as nanotechnology pillar 1h0'
        Speaker: R. NIEMINEN (Helsinki Univ. of Technology, Espoo, Finland)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Magnetism at the nanoscale - Part I
      • 14:00 Magnetism at the nanoscale - Part I 1h0'
        Speaker: S. BLUEGEL (Quantum Theory of Materials, IFF, Juelich, Germany)
        Material: lecture notes
    • 15:00 - 16:00 Examples of electronic properties DFT and TD-DFT calculations. Explicit many-body methods.
      • 15:00 Examples of electronic properties DFT and TD-DFT calculations. Explicit many-body methods. 1h0'
        Speaker: R.M. MARTIN (Univ. of Illinois at Urbana Champaign, USA)
        Material: lecture notes
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 Variational principles, the Hellmann-Feynman theorem, density functional theory
      • 16:30 Variational principles, the Hellmann-Feynman theorem, density functional theory 1h0'
        Speaker: S. BARONI (SISSA & DEMOCRITOS, Trieste, Italy)
        Material: lecture notes
  • Tuesday, 18 May 2010
    • 09:00 - 10:00 Stability of metal nanoclusters - shells of atoms and electrons
      • 09:00 Stability of metal nanoclusters - shells of atoms and electrons 1h0'
        Speaker: H. HAKKINEN (Nanoscience Center, Univ. Jyvaskyla, Finland)
        Material: lecture notes
    • 10:00 - 11:00 From supported clusters to nanocatalysis - Part I
      • 10:00 From supported clusters to nanocatalysis - Part I 1h0'
        Speaker: G. PACCHIONI (Material Sciences, Univ. Milano-Bicocca, Italy)
        Material: Abstract of Talk lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Dynamics of nanoclusters on surfaces studied by fast scanning STM
      • 11:30 Dynamics of nanoclusters on surfaces studied by fast scanning STM 1h0'
        Speaker: F. BESENBACHER (iNANO, Univ. Aarhus, Denmark)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Chemically passivated gold nanoclusters - building blocks of nano-matter?
      • 14:00 Chemically passivated gold nanoclusters - building blocks of nano-matter? 1h0'
        Speaker: H. HAKKINEN (Nanoscience Center, Univ. Jyvaskyla, Finland)
        Material: lecture notes
    • 15:00 - 16:00 From supported clusters to nanocatalysis - Part II
      • 15:00 From supported clusters to nanocatalysis - Part II 1h0'
        Speaker: G. PACCHIONI (Material Sciences, Univ. Milano-Bicocca, Italy)
        Material: Abstract of Talk lecture notes
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 Calculation of mechanical and electro-mechanical properties of materials.
      • 16:30 Calculation of mechanical and electro-mechanical properties of materials. 1h0'
        Speaker: R.M. MARTIN (Univ. of Illinois at Urbana Champaign, USA)
        Material: lecture notes
    • 19:00 - 20:30 Welcome Reception Cafeteria Terrace Leonardo Building
      • 19:00 Welcome Reception Cafeteria Terrace Leonardo Building 1h30'
  • Wednesday, 19 May 2010
    • 09:00 - 10:00 Metal nanocontacts: Physics, theory, simulation
      • 09:00 Metal nanocontacts: Physics, theory, simulation 1h0'
        Speaker: E. TOSATTI (SISSA, Trieste, Italy)
        Material: lecture notes
    • 10:00 - 11:00 Control and assembly of nanoscale structures
      • 10:00 Control and assembly of nanoscale structures 1h0'
        Speaker: D. TOMANEK (Physics & Astronomy, Michigan State Univ., East Lansing, MI, USA)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Nanofriction: Physics, theory, simulation
      • 11:30 Nanofriction: Physics, theory, simulation 1h0'
        Speaker: E. TOSATTI (SISSA, Trieste, Italy)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Control and assembly of nanoscale structures - Part II
      • 14:00 Control and assembly of nanoscale structures - Part II 1h0'
        Speaker: D. TOMANEK (Physics & Astronomy, Michigan State Univ., East Lansing, MI, USA)
        Material: lecture notes
    • 15:30 - 16:30 SIESTA TUTORIAL
      Location: - Room alternative: Adriatico Guest House Informatics Laboratories
      • 15:30 SIESTA TUTORIAL 1h0'
        Speaker: P. ORDEJON and J.A. TORRES (CIN2 Barcelona / Univ. Madrid, Spain)
        Material: lecture notes
    • 16:30 - 16:45 Coffee break
      • 16:30 Coffee break 15'
    • 16:45 - 18:30 continuation of SIESTA TUTORIAL
      Location: - Room alternative: Adriatico Guest House Informatics Laboratories
      • 16:45 continuation of SIESTA TUTORIAL 1h45'
        Speaker: P. ORDEJON and J.A. TORRES (CIN2 Barcelona / Univ. Madrid, Spain)
        Material: lecture notes
  • Thursday, 20 May 2010
    • 09:00 - 10:00 Dielectric properties of materials, solids and nanostructures from first principles - Part I
      • 09:00 Dielectric properties of materials, solids and nanostructures from first principles - Part I 1h0'
        Speaker: G. GALLI (Univ. of California at Davis, Chemistry, CA, USA)
        Material: lecture notes
    • 10:00 - 11:00 Nanostructured carbon and complex oxides
      • 10:00 Nanostructured carbon and complex oxides 1h0'
        Speaker: R. NIEMINEN (Helsinki Univ. of Technology, Espoo, Finland)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 New concepts in molecular and energy transport within carbon nanotubes: thermopower waves, stochastically resonant ion channels, and single molecule biosensors
      • 11:30 New concepts in molecular and energy transport within carbon nanotubes: thermopower waves, stochastically resonant ion channels, and single molecule biosensors 1h0'
        Speaker: M. STRANO (MIT, Chemical Engg., Cambridge, MA, USA)
        Material: Abstract of Talk
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Magnetism at the nanoscale - Part II
      • 14:00 Magnetism at the nanoscale - Part II 1h0'
        Speaker: S. BLUEGEL (Quantum Theory of Materials, IFF, Juelich, Germany)
        Material: lecture notes
    • 15:00 - 16:00 Dielectric properties of materials, solids and nanostructures from first principles - Part II
      • 15:00 Dielectric properties of materials, solids and nanostructures from first principles - Part II 1h0'
        Speaker: G. GALLI (Univ. California at Davis, Chemistry, Davis, CA, USA)
        Material: lecture notes
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 Response functions and lattice vibrations from density-functional perturbation theory
      • 16:30 Response functions and lattice vibrations from density-functional perturbation theory 1h0'
        Speaker: S. BARONI (SISSA & DEMOCRITOS, Trieste, Italy)
        Material: lecture notes
    • 17:30 - 18:30 POSTER SESSION
      • 17:30 POSTER SESSION 1h0'
  • Friday, 21 May 2010
    • 09:00 - 10:00 Get Real! Multi-scale modeling from first principles of materials properties and function
      • 09:00 Get Real! Multi-scale modeling from first principles of materials properties and function 1h0'
        Speaker: M. SCHEFFLER (Theory Department, FHI, Berlin, Germany)
        Material: lecture notes
    • 10:00 - 11:00 From supported clusters to nanocatalysis - Part III
      • 10:00 From supported clusters to nanocatalysis - Part III 1h0'
        Speaker: G. PACCHIONI (Material Sciences, Univ. Milano-Bicocca, Italy)
        Material: Abstract of Talk lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Catalytic properties of nanoscale gold
      • 11:30 Catalytic properties of nanoscale gold 1h0'
        Speaker: H. HAKKINEN (Nanoscience Center, Univ. Jyvaskyla, Finland)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 14:10 DIRAC MEDAL CEREMONY Welcome Address
      • 14:00 DIRAC MEDAL CEREMONY Welcome Address 10'
        Speaker: F. QUEVEDO (ICTP Director)
    • 14:10 - 14:30 DIRAC MEDAL CEREMONY Introductory Remarks
      • 14:10 DIRAC MEDAL CEREMONY Introductory Remarks 20'
        Speaker: E. TOSATTI (SISSA, Trieste, Italy)
        Material: lecture notes
    • 14:30 - 15:15 Quantum mechanics in a glass of water
      • 14:30 Quantum mechanics in a glass of water 45'
        Speaker: Roberto CAR (Princeton Univ., Princeton, U.S.A.)
        Material: lecture notes
    • 15:15 - 16:00 Coloring the noise or cheating one's way to quantum effects
      • 15:15 Coloring the noise or cheating one's way to quantum effects 45'
        Speaker: Michele PARRINELLO (ETH, Zurich, Switzerland)
        Material: lecture notes
  • Monday, 24 May 2010
    • 09:00 - 10:00 Applications of GW
      • 09:00 Applications of GW 1h0'
        Speaker: P. UMARI (DEMOCRITOS, Trieste, Italy)
        Material: lecture notes
    • 10:00 - 11:00 Computational Photonics: Band structures and dispersion relations
      • 10:00 Computational Photonics: Band structures and dispersion relations 1h0'
        Speaker: S. JOHNSON (MIT, Applied Mathematics, Cambridge, MA, USA)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Time-dependent density functional theory and its applications to linear and non-linear optical properties
      • 11:30 Time-dependent density functional theory and its applications to linear and non-linear optical properties 1h0'
        Speaker: R. GEBAUER (ICTP, Trieste, and Democritos, Trieste, Italy)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Computational Photonics: Cavities and resonant devices
      • 14:00 Computational Photonics: Cavities and resonant devices 1h0'
        Speaker: S. JOHNSON (MIT, Applied Mathematics, Cambridge, MA, USA)
        Material: lecture notes
    • 15:00 - 16:00 Theory of GW
      • 15:00 Theory of GW 1h0'
        Speaker: L. MARTIN-SAMOS (DEMOCRITOS, Trieste, Italy)
        Material: lecture notes
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 At the fifth rung of Jacob's ladder: A discussion of exact exchange plus local- and nonlocal-density approximations to the correlation functional
      • 16:30 At the fifth rung of Jacob's ladder: A discussion of exact exchange plus local- and nonlocal-density approximations to the correlation functional 1h0'
        Speaker: M. SCHEFFLER (Theory Department, FHI, Berlin, Germany)
        Material: lecture notes
  • Tuesday, 25 May 2010
    • 09:00 - 10:00 Electronic-structure and transport in nanostructures based on Wannier functions
      • 09:00 Electronic-structure and transport in nanostructures based on Wannier functions 1h0'
        Speaker: N. MARZARI (MIT, Cambridge, USA and Univ. of Oxford, Materials Modelling Lab. Oxford, UK)
        Material: lecture notes
    • 10:00 - 11:00 Computational Photonics: Forces and quantum fluctuations
      • 10:00 Computational Photonics: Forces and quantum fluctuations 1h0'
        Speaker: S. JOHNSON (MIT, Applied Mathematics, Cambridge, MA, USA)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Electric transport in carbon nanotubes and graphene at high field - Parti I
      • 11:30 Electric transport in carbon nanotubes and graphene at high field - Parti I 1h0'
        Speaker: F. MAURI (IMPMC, Univ. Pierre et Marie Curie, Paris, France)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 A computationally efficient approach to the computation of TDDFT spectra in complex systems
      • 14:00 A computationally efficient approach to the computation of TDDFT spectra in complex systems 1h0'
        Speaker: R. GEBAUER (ICTP, Trieste and Democritos, Trieste, Italy)
        Material: lecture notes
    • 15:30 - 16:30 QE TUTORIAL
      Location: - Room alternative: Adriatico Guest House Informatics Laboratories
      • 15:30 QE TUTORIAL 1h0'
        Speaker: R. GEBAUER and P. UMARI (ICTP, Trieste and Democritos, Trieste, Italy)
    • 16:30 - 16:45 Coffee/tea break
      • 16:30 Coffee/tea break 15'
    • 16:45 - 17:45 continuation of QE TUTORIAL
      Location: - Room alternative: Adriatico Guest House Informatics Laboratories
      • 16:45 continuation of QE TUTORIAL 1h0'
        Speaker: R. GEBAUER and P. UMARI (ICTP, Trieste and Democritos, Trieste, Italy)
  • Wednesday, 26 May 2010
    • 09:00 - 10:00 Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part I
      • 09:00 Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part I 1h0'
        Speaker: A.-P. JAUHO (DTU Nanotech, Micro-and Nanotechnology, Lyngby, Denmark)
        Material: lecture notes
    • 10:00 - 11:00 Electric transport in carbon nanotubes and graphene at high field - Part II
      • 10:00 Electric transport in carbon nanotubes and graphene at high field - Part II 1h0'
        Speaker: F. MAURI (IMPMC, Univ. Pierre et Marie Curie, Paris, France)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Electronics and mechanics of single molecule circuits
      • 11:30 Electronics and mechanics of single molecule circuits 1h0'
        Speaker: L. VENKATARAMAN (Applied Physics & Mathematics, Columbia Univ., New York, USA)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part II
      • 14:00 Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part II 1h0'
        Speaker: A.-P. JAUHO (DTU Nanotech, Micro-and Nanotechnology, Lyngby, Denmark)
        Material: lecture notes
    • 15:00 - 16:00 Electric transport in carbon nanotubes and graphene
      • 15:00 Electric transport in carbon nanotubes and graphene 1h0'
        Speaker: Ph. KIM (Physics, Columbia Univ., New York, USA)
        Material: lecture notes
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part I
      • 16:30 Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part I 1h0'
        Speaker: A.-P. JAUHO (DTU Nanotech, Micro-and Nanotechnology, Lyngby, Denmark)
        Material: lecture notes
    • 17:30 - 18:30 Poster Session
      • 17:30 Poster Session 1h0'
  • Thursday, 27 May 2010
    • 09:00 - 10:00 Mechanical properties at the nanoscale - Part I (tentative)
      • 09:00 Mechanical properties at the nanoscale - Part I (tentative) 1h0'
        Speaker: P. GUMBSCH (Fraunhofer-Institut fuer Werkstoffmechanik IWM, Freiburg, Germany)
        Material: lecture notes
    • 10:00 - 11:00 Self-assembly at the nanoscale - Part I (tentative)
      • 10:00 Self-assembly at the nanoscale - Part I (tentative) 1h0'
        Speaker: D. FRENKEL (Univ. Cambridge, Chemistry, U.K.)
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 Self-assembly of thiols on the (111) surface of gold: From structure determination to medical applications
      • 11:30 Self-assembly of thiols on the (111) surface of gold: From structure determination to medical applications 1h0'
        Speaker: G. SCOLES (SISSA, Trieste, Italy)
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 Self-assembly at the nanoscale - Part II (tentative)
      • 14:00 Self-assembly at the nanoscale - Part II (tentative) 1h0'
        Speaker: D. FRENKEL (Univ. Cambridge, Chemistry, U.K.)
    • 15:00 - 16:00 Mechanical properties at the nanoscale - Part II (tentative)
      • 15:00 Mechanical properties at the nanoscale - Part II (tentative) 1h0'
        Speaker: P. GUMBSCH (Fraunhofer-Institut fuer Werkstoffmechanik IWM, Freiburg, Germany)
        Material: lecture notes
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 Self-assembly at the nanoscale - Part III (tentative)
      • 16:30 Self-assembly at the nanoscale - Part III (tentative) 1h0'
        Speaker: D. FRENKEL (Univ. Cambridge, Chemistry, U.K.)
    • 19:00 - 20:15 Performance by the Choir of the Trieste Conservatory "G.Tartini"
      • 19:00 Performance by the Choir of the Trieste Conservatory "G.Tartini" 1h15'
  • Friday, 28 May 2010
    • 09:00 - 10:00 Computational methods for the determination of protein structure and dynamics - Part I
      • 09:00 Computational methods for the determination of protein structure and dynamics - Part I 1h0'
        Speaker: M. VENDRUSCOLO (Univ. Cambridge, Chemistry, U.K.)
    • 10:00 - 11:00 QM and hybrid QM-MM simulation of biomolecules - Part I
      • 10:00 QM and hybrid QM-MM simulation of biomolecules - Part I 1h0'
        Speaker: D. ESTRIN (CONICET, INQUIMAE, Buenos Aires, Argentina)
        Material: lecture notes
    • 11:00 - 11:30 Coffee/tea break
      • 11:00 Coffee/tea break 30'
    • 11:30 - 12:30 QM and hybrid QM-MM simulation of biomolecules - Part II
      • 11:30 QM and hybrid QM-MM simulation of biomolecules - Part II 1h0'
        Speaker: D. ESTRIN (CONICET, INQUIMAE, Buenos Aires, Argentina)
        Material: lecture notes
    • 12:30 - 14:00 Lunch break
      • 12:30 Lunch break 1h30'
    • 14:00 - 15:00 QM and hybrid QM-MM simulation of biomolecules - Part III
      • 14:00 QM and hybrid QM-MM simulation of biomolecules - Part III 1h0'
        Speaker: D. ESTRIN (CONICET, INQUIMAE, Buenos Aires, Argentina)
        Material: lecture notes
    • 15:00 - 16:00 Computational methods for the determination of protein structure and dynamics - Part II
      • 15:00 Computational methods for the determination of protein structure and dynamics - Part II 1h0'
        Speaker: M. VENDRUSCOLO (Univ. Cambridge, Chemistry, U.K.)
    • 16:00 - 16:30 Coffee/tea break
      • 16:00 Coffee/tea break 30'
    • 16:30 - 17:30 Computational methods for the determination of protein structure and dynamics - Part III
      • 16:30 Computational methods for the determination of protein structure and dynamics - Part III 1h0'
        Speaker: M. VENDRUSCOLO (Univ. Cambridge, Chemistry, U.K.)
    • 17:30 - 18:00 CLOSING REMARKS
      • 17:30 CLOSING REMARKS 30'