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15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 2220)
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  • Thursday, 13 January 2011
    • 08:00 - 08:50 Registration
      Location: Leonardo da Vinci Building, Lobby
      • 08:00 Registration 50'
    • 08:50 - 09:00 Introduction and opening comments
      • 08:50 Introduction and opening comments 10'
        Speaker: Organizing Committee
    • 09:00 - 09:30 Topological insulators: overview and interface/nanostructure effects
      • 09:00 Topological insulators: overview and interface/nanostructure effects 30'
        Speaker: Joel Moore (University of California, Berkeley, USA)
        Material: lecture notes
    • 09:30 - 10:00 Orbital magnetoelectric effects and topological insulators
      • 09:30 Orbital magnetoelectric effects and topological insulators 30'
        Speaker: David Vanderbilt (Rutgers State University of New Jersey, Piscataway, USA)
        Material: lecture notes
    • 10:00 - 10:30 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 10:00 COFFEE BREAK 30'
    • 10:30 - 11:00 Many-body effects in photo-emission spectra: The role of electron-phonon coupling
      • 10:30 Many-body effects in photo-emission spectra: The role of electron-phonon coupling 30'
        Speaker: Claudia Ambrosch-Draxl (University of Leoben, Leoben, Austria)
        Material: lecture notes
    • 11:30 - 12:00 Auger recombination and absorption loss processes in nitride light emitters from first principles
      • 11:30 Auger recombination and absorption loss processes in nitride light emitters from first principles 30'
        Speaker: Emmanouil Kioupakis (University of California, Santa Barbara, USA)
    • 12:00 - 12:30 Calculations of optical spectra from the UV-Vis to X-rays
      • 12:00 Calculations of optical spectra from the UV-Vis to X-rays 30'
        Speaker: John Rehr (University of Washington, Seattle, USA)
        Material: lecture notes
    • 12:30 - 14:00 Lunch
      Location: Leonardo da Vinci Building Cafeteria
      • 12:30 Lunch 1h30'
    • 14:00 - 14:30 Exact factorization of the time-dependent electron-nuclear wavefunction
      • 14:00 Exact factorization of the time-dependent electron-nuclear wavefunction 30'
        Speaker: Eberhard K.U. Gross (Max Planck Institute of Microstructure Physics, Halle, Germany)
        Material: lecture notes
    • 14:30 - 15:00 A perspective on density matrix functional theory for ground state and excited state energy surfaces
      • 14:30 A perspective on density matrix functional theory for ground state and excited state energy surfaces 30'
        Speaker: Evert J. Baerends (VU University, Amsterdam, Netherlands)
    • 15:00 - 15:30 Towards accurate modeling of van der Waals interactions in complex materials
      • 15:00 Towards accurate modeling of van der Waals interactions in complex materials 30'
        Speaker: Alexandre Tkatchenko (Fritz Haber Institut, Berlin, Germany)
        Material: lecture notes
    • 15:30 - 16:00 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 15:30 COFFEE BREAK 30'
    • 16:00 - 16:30 Stochastic thermostats in classical and ab initio molecular dynamics
      • 16:00 Stochastic thermostats in classical and ab initio molecular dynamics 30'
        Speaker: Giovanni Bussi (Istituto Nanoscienze CNR, Modena, Italy)
    • 16:30 - 17:00 Computational study of optical and structural properties of an organic dye sensitized solar cell
      • 16:30 Computational study of optical and structural properties of an organic dye sensitized solar cell 30'
        Speaker: Ralph Gebauer (ICTP, Trieste, Italy)
        Material: lecture notes
    • 17:00 - 17:30 Harnessing the power of new computer hardware for electronic structure calculations with the BigDFT code
      • 17:00 Harnessing the power of new computer hardware for electronic structure calculations with the BigDFT code 30'
        Speaker: Stefan Goedecker (University of Basel, Basel, Switzerland)
        Material: lecture notes
    • 17:30 - 17:45 NFFA Distributed Research Infrastructure for Nanoscience: Experimental and Theory Laboratories
      • 17:30 NFFA Distributed Research Infrastructure for Nanoscience: Experimental and Theory Laboratories 15'
        Speaker: Giorgio Rossi (Laboratorio Nazionale T.A.S.C.- CNR IOM, Trieste, Italy)
    • 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, 14 January 2011
    • 09:00 - 09:30 Mott Transition in MnO and Valence Transition in Yb under Pressure: Critical Overview of an All-Electron LDA+DMFT Implementation
      • 09:00 Mott Transition in MnO and Valence Transition in Yb under Pressure: Critical Overview of an All-Electron LDA+DMFT Implementation 30'
        Speaker: Warren Pickett (University of California, Davis, USA)
        Material: lecture notes
    • 09:30 - 10:00 Self-consistent ab-initio lattice dynamics (SCAILD); theory and numerical examples
      • 09:30 Self-consistent ab-initio lattice dynamics (SCAILD); theory and numerical examples 30'
        Speaker: Petros Souvatzis (Uppsala University, Uppsala, Sweden)
        Material: lecture notes
    • 10:00 - 10:30 Crystal structure prediction via particle swarm optimization: principles and applications
      • 10:00 Crystal structure prediction via particle swarm optimization: principles and applications 30'
        Speaker: Ma Yanming (State Key Laboratory of Superhard Materials, Changchun, P.R. China)
        Material: lecture notes
    • 10:30 - 11:00 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 10:30 COFFEE BREAK 30'
    • 11:00 - 11:30 Multiferroics: Electronic degrees of freedom at play
      • 11:00 Multiferroics: Electronic degrees of freedom at play 30'
        Speaker: Silvia Picozzi (Consiglio Nazionale delle Richerche, CNR-SPIN L'Aquila, Italy)
        Material: lecture notes
    • 11:30 - 12:00 Simulations of phase change materials: Order-disorder phase transitions in nanoseconds
      • 11:30 Simulations of phase change materials: Order-disorder phase transitions in nanoseconds 30'
        Speaker: Robert O. Jones (Forschungszentrum Jülich, IFF, Jülich, Germany)
        Material: lecture notes
    • 12:00 - 14:00 LUNCH
      Location: Leonardo da Vinci Building Cafeteria
      • 12:00 LUNCH 2h0'
    • 14:00 - 14:30 Total energies from diagrammatic techniques: RPA, MP2 and coupled cluster
      • 14:00 Total energies from diagrammatic techniques: RPA, MP2 and coupled cluster 30'
        Speaker: Georg Kresse (Centre for Computational Materials Physics, Vienna, Austria)
    • 14:30 - 15:00 Filling gaps in our understanding of gaps
      • 14:30 Filling gaps in our understanding of gaps 30'
        Speaker: Klaus Capelle (Universidade Federal do ABC, Santo André, Brazil)
        Material: lecture notes
    • 15:00 - 15:30 Charge transfer and other challenges in TDDFT
      • 15:00 Charge transfer and other challenges in TDDFT 30'
        Speaker: Neepa Maitra (City University of New York, USA)
        Material: lecture notes
    • 15:30 - 16:00 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 15:30 COFFEE BREAK 30'
    • 16:00 - 16:30 Towards catalysis informatics
      • 16:00 Towards catalysis informatics 30'
        Speaker: Thomas Bligaard (Technical University of Denmark, Lyngby, Denmark)
    • 16:30 - 17:00 Modeling dislocations and grain boundaries in graphene
      • 16:30 Modeling dislocations and grain boundaries in graphene 30'
        Speaker: Oleg Yazyev (University of California, Berkeley, USA)
        Material: lecture notes
    • 17:00 - 17:10 Introduction of Keynote Speaker
      • 17:00 Introduction of Keynote Speaker 10'
    • 17:10 - 18:00 Keynote talk: Surfaces in and out of equilibrium
      • 17:10 Keynote talk: Surfaces in and out of equilibrium 50'
        Speaker: Klaus Kern (Max-Planck Institut für Festkorperforschung, Stuttgart, Germany)
    • 18:00 - 18:30 Remarks and informal birthday session
      • 18:00 Remarks and informal birthday session 30'
        Speaker: Matthias Scheffler (Fritz Haber Institut der Max Planck Gesellschaft, Berlin, Germany)
    • 19:00 - 21:00 POSTER SESSION II 
      An informal buffet will be served to all participants during the poster session.
      Location: Adriatico Guest House (Lower Level 1)
      • 19:00 POSTER SESSION II 2h0'
  • Saturday, 15 January 2011
    • 09:00 - 09:20 Ab initio calculations of electronic excitations: collapsing spectral sums
      • 09:00 Ab initio calculations of electronic excitations: collapsing spectral sums 20'
        Speaker: Jan A. Berger (Ecole Polytechnique, Palaiseau, France)
    • 09:20 - 09:40 GW quasi-particle spectra from occupied states only: application to DNA
      • 09:20 GW quasi-particle spectra from occupied states only: application to DNA 20'
        Speaker: Paolo Umari (CNR INFM Democritos, Trieste, Italy)
    • 09:40 - 10:00 GW calculations for solar energy materials using the self-consistent Sternheimer equation
      • 09:40 GW calculations for solar energy materials using the self-consistent Sternheimer equation 20'
        Speaker: Feliciano Giustino (University of Oxford, Oxford, UK)
    • 10:00 - 10:20 Berthe-Salpeter equation without empty electronic states applied to charge-transfer excitations
      • 10:00 Berthe-Salpeter equation without empty electronic states applied to charge-transfer excitations 20'
        Speaker: Dario Rocca (University of California, Davis, USA)
        Material: lecture notes
    • 10:20 - 10:35 Discussion
      • 10:20 Discussion 15'
    • 10:35 - 11:00 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 10:35 COFFEE BREAK 25'
    • 11:00 - 11:30 Phonon transport of carbon nanotubes in ballistic, diffusive and localized regimes
      • 11:00 Phonon transport of carbon nanotubes in ballistic, diffusive and localized regimes 30'
        Speaker: Takahiro Yamamoto (University of Tokyo, Tokyo, Japan)
    • 11:30 - 12:00 Dynamical Coulomb blockade and the derivative discontinuity: a not-so-steady state
      • 11:30 Dynamical Coulomb blockade and the derivative discontinuity: a not-so-steady state 30'
        Speaker: Stefan Kurth (1.University of the Basque Country 2.IKERBASQUE, Bilbao 3.ETSF, San Sebastian,Spain)
        Material: lecture notes
    • 12:00 - 12:30 Transport in graphene nanostructures
      • 12:00 Transport in graphene nanostructures 30'
        Speaker: Duan Wenhui (Tsinghua University, Beijing, P.R. China)
    • 12:30 - 13:00 Closing remarks
      • 12:30 Closing remarks 30'
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