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16th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 2440)
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  • Thursday, 10 January 2013
    • 08:00 - 08:50 REGISTRATION 
      All those attending the activity are required to complete registration formalities at the desk in the Leonardo Building entrance.
      Location: Leonardo da Vinci Building, Lobby
      • 08:00 REGISTRATION 50'
    • 08:50 - 09:00 Welcoming Remarks
      Location:
      • 08:50 Welcoming Remarks 10'
        Speaker: F. Quevedo, ICTP Director, and Organizers
    • 09:00 - 09:30 Atomic-scale design of energy materials
      Location:
      • 09:00 Atomic-scale design of energy materials 30'
        Speaker: Kristian Sommer Thygesen (DTU, Denmark)
        Material: Video lecture notes
    • 09:30 - 10:00 Simulation of phase change materials for data storage
      Location:
      • 09:30 Simulation of phase change materials for data storage 30'
        Speaker: Marco Bernasconi (University of Milano-Bicocca, Italy)
        Material: lecture notes
    • 10:00 - 10:30 Coffee Break
      Location:
      • 10:00 Coffee Break 30'
    • 10:30 - 11:00 From transition metal oxides to cosmology with electronic structure calculations
      Location:
      • 10:30 From transition metal oxides to cosmology with electronic structure calculations 30'
        Speaker: Nicola Spaldin (ETHZ, Switzerland)
        Material: Video lecture notes
    • 11:00 - 11:30 Field-lattice coupling in flexoelectrics and magnetoelectrics
      Location:
      • 11:00 Field-lattice coupling in flexoelectrics and magnetoelectrics 30'
        Speaker: Raffaele Resta (University of Trieste, Italy)
        Material: lecture notes
    • 11:30 - 12:00 General model for spin-order induced polarization in multiferroics
      Location:
      • 11:30 General model for spin-order induced polarization in multiferroics 30'
        Speaker: Hong-jun Xiang (Fudan University, Shanghai, P.R. China)
        Material: lecture notes
    • 12:00 - 14:00 Lunch Break
      Location:
      • 12:00 Lunch Break 2h0'
    • 14:00 - 14:30 Water and its constituent ions under the microscope
      Location:
      • 14:00 Water and its constituent ions under the microscope 30'
        Speaker: Ali Hassanali (ETHZ, Switzerland)
        Material: Video
    • 14:30 - 15:00 Recent progress in multiscale molecular dynamics simulation
      Location:
      • 14:30 Recent progress in multiscale molecular dynamics simulation 30'
        Speaker: Bernd Ensing (University of Amsterdam, The Netherlands)
        Material: lecture notes
    • 15:00 - 15:30 Efficient implementation of Hartree-Fock exchange, MP2, and RPA for periodic systems within the GPW method
      Location:
      • 15:00 Efficient implementation of Hartree-Fock exchange, MP2, and RPA for periodic systems within the GPW method 30'
        Speaker: Jürg Hutter (University of Zurich, Switzerland)
    • 15:30 - 16:00 Coffee Break
      Location:
      • 15:30 Coffee Break 30'
    • 16:00 - 16:30 Treating non-adiabatic dynamics with the MCTDH method - from grid-based to direct dynamics
      Location:
      • 16:00 Treating non-adiabatic dynamics with the MCTDH method - from grid-based to direct dynamics 30'
        Speaker: Graham Worth (University of Birmingham, UK)
        Material: Video lecture notes
    • 16:30 - 17:00 TDDFT-based non-adiabatic dynamics of complex molecular systems in external laser fields
      Location:
      • 16:30 TDDFT-based non-adiabatic dynamics of complex molecular systems in external laser fields 30'
        Speaker: Ivano Tavernelli (EPFL, Switzerland)
    • 17:00 - 17:30 Quantum Dynamics from Classical Trajectories: Direct simulation of charge transfer in enzymes and molecular catalysts
      • 17:00 Quantum Dynamics from Classical Trajectories: Direct simulation of charge transfer in enzymes and molecular catalysts 30'
        Speaker: Thomas Miller (California Institute of Technology, USA)
    • 19:00 - 21:00 Poster Session 
      An informal buffet will be served to all participants during the poster session.
      Location: Adriatico Guest House (Lower Level 1)
      • 19:00 Poster Session 2h0'
  • Friday, 11 January 2013
    • 09:00 - 09:30 Electronic excitations in solids and nanostructures: GW, GW-BSE, and beyond
      • 09:00 Electronic excitations in solids and nanostructures: GW, GW-BSE, and beyond 30'
        Speaker: Steven Louie (University of California, Berkeley, USA)
        Material: Video
    • 09:30 - 10:00 A direct approach to the calculation of many-body Green's functions: beyond quasiparticles
      • 09:30 A direct approach to the calculation of many-body Green's functions: beyond quasiparticles 30'
        Speaker: Lucia Reining (Ecole Polytechnique, Palaiseau, France)
        Material: lecture notes
    • 10:00 - 10:30 Coffee Break
      Location:
      • 10:00 Coffee Break 30'
    • 10:30 - 11:00 Towards a unified description of ground and excited state properties: GW vs RPA and beyond
      • 10:30 Towards a unified description of ground and excited state properties: GW vs RPA and beyond 30'
        Speaker: Patrick Rinke (Fritz Haber Institute, Germany)
        Material: Video lecture notes
    • 11:00 - 11:30 RPA correlation potential in the adiabatic connection fluctuation-dissipation formalism
      • 11:00 RPA correlation potential in the adiabatic connection fluctuation-dissipation formalism 30'
        Speaker: Stefano de Gironcoli (SISSA, Italy)
        Material: lecture notes
    • 11:30 - 12:00 Competition between the electronic and phonon-mediated scattering channels in the out-of-equilibrium carrier dynamics of semiconductors: an ab-initio approach
      • 11:30 Competition between the electronic and phonon-mediated scattering channels in the out-of-equilibrium carrier dynamics of semiconductors: an ab-initio approach 30'
        Speaker: Andrea Marini (ISM, CNR, Italy)
        Material: lecture notes
    • 12:00 - 14:00 Lunch Break
      Location:
      • 12:00 Lunch Break 2h0'
    • 14:00 - 14:30 Dynamical screening effects from first principles: implications for low-energy models and application to the iron pnictides
      • 14:00 Dynamical screening effects from first principles: implications for low-energy models and application to the iron pnictides 30'
        Speaker: Michele Casula (Université Pierre et Marie Curie, France)
        Material: Video lecture notes
    • 14:30 - 15:00 Mechanism for orbital ordering in transition-metal oxides
      • 14:30 Mechanism for orbital ordering in transition-metal oxides 30'
        Speaker: Eva Pavarini (Forschungszentrum Jülich, Germany)
        Material: lecture notes
    • 15:00 - 15:30 Total energy and force calculations for correlated materials
      • 15:00 Total energy and force calculations for correlated materials 30'
        Speaker: Ivan Leonov (University of Augsburg, Germany)
    • 15:30 - 16:00 Coffee Break
      Location:
      • 15:30 Coffee Break 30'
    • 16:00 - 16:30 Towards a determinant space representation of the electronic wave function in the solid state
      • 16:00 Towards a determinant space representation of the electronic wave function in the solid state 30'
        Speaker: George Booth (Princeton University, USA)
        Material: Video lecture notes
    • 16:30 - 17:00 Minimum energy pathways from Quantum Monte Carlo
      • 16:30 Minimum energy pathways from Quantum Monte Carlo 30'
        Speaker: Saverio Moroni (SISSA, Italy)
        Material: lecture notes
    • 17:00 - 17:30 Total energy calculations: an auxiliary-field many-body perspective
      • 17:00 Total energy calculations: an auxiliary-field many-body perspective 30'
        Speaker: Shiwei Zhang (College of William and Mary, USA)
    • 19:00 - 21:00 Poster Session 
      An informal buffet will be served to all participants during the poster session.
      Location:
      • 19:00 Poster Session 2h0'
  • Saturday, 12 January 2013
    • 09:00 - 09:30 Predicting the properties of ordinary matter under extreme conditions
      • 09:00 Predicting the properties of ordinary matter under extreme conditions 30'
        Speaker: Jeffrey M. McMahon (University of Illinois at Urbana-Champaign, USA)
        Material: Video
    • 09:30 - 10:00 New classes of piezoelectrics, ferroelectrics, and antiferroelectrics by first-principles high-throughput materials design
      • 09:30 New classes of piezoelectrics, ferroelectrics, and antiferroelectrics by first-principles high-throughput materials design 30'
        Speaker: Joseph Bennett (Rutgers University, USA)
        Material: lecture notes
    • 10:00 - 10:30 Coffee Break
      Location:
      • 10:00 Coffee Break 30'
    • 10:30 - 11:00 A new generation of density-functional methods based on the adiabatic-connection dissipation-fluctuation theorem
      • 10:30 A new generation of density-functional methods based on the adiabatic-connection dissipation-fluctuation theorem 30'
        Speaker: Andreas Görling (University of Erlangen-Nürnberg, Germany)
        Material: Video lecture notes
    • 11:00 - 11:30 Strong correlation in Kohn-Sham density-functional theory
      • 11:00 Strong correlation in Kohn-Sham density-functional theory 30'
        Speaker: Paola Gori Giorgi (Vrije Universiteit Amsterdam, The Netherlands)
        Material: lecture notes
    • 11:30 - 12:00 Combining wave-function and density-functional theories: range-separated hybrids, multiconfigurational hybrids, and double hybrids
      • 11:30 Combining wave-function and density-functional theories: range-separated hybrids, multiconfigurational hybrids, and double hybrids 30'
        Speaker: Julien Toulouse (Université Pierre et Marie Curie, France)
        Material: lecture notes
    • 12:00 - 12:30 Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functionals
      • 12:00 Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functionals 30'
        Speaker: Andrea Ferretti (University of Modena, Italy)
    • 12:30 - 12:45 Closing remarks
      • 12:30 Closing remarks 15'
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