12th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods

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announcement list of participants poster presentation

12th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods | (smr 1641)

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Thursday, 13 January 2005
- 08:00 - 09:00 REGISTRATION AND ADMINISTRATIVE FORMALITIES
  
  Location: Main Building, Lobby
  - 08:00 REGISTRATION AND ADMINISTRATIVE FORMALITIES 1h0'
- 09:10 - 09:20 Opening remarks
  
  Location: Main Building Main Lecture Hall
  - 09:10 Opening remarks 10'
- 09:20 - 10:00 Ab-initio study of the photo-excited state: nanotubes to self-trapped excitons
  
  Location: Main Building Main Lecture Hall
  - 09:20 Ab-initio study of the photo-excited state: nanotubes to self-trapped excitons 40'
    
    Speaker: S. Louie (UC Berkeley & Lawrence Berkeley National Lab., USA)
- 10:00 - 10:30 Fast electron correlation methods for molecules
  
  Location: Main Building Main Lecture Hall
  - 10:00 Fast electron correlation methods for molecules 30'
    
    Speaker: M. Head-Gordon (UC Berkeley & Lawrence Berkeley National Lab., USA)
- 10:30 - 11:00 --- Coffee break ---
  
  Location: Main Building, Lobby
  - 10:30 --- Coffee break --- 30'
- 11:00 - 11:30 Dynamics of Berry-phase polarization in time-dependent electric fields
  
  Location: Main Building Main Lecture Hall
  - 11:00 Dynamics of Berry-phase polarization in time-dependent electric fields 30'
    
    Speaker: I. Souza (UC Berkeley, USA)
- 11:30 - 11:50 First-principles simulations at constant electric polarization
  
  Location: Main Building Main Lecture Hall
  - 11:30 First-principles simulations at constant electric polarization 20'
    
    Speaker: O. Diéguez (Rutgers University, USA)
- 11:50 - 12:10 Dielectric permittivity across interfaces in the atomic-scale limit
  
  Location: Main Building Main Lecture Hall
  - 11:50 Dielectric permittivity across interfaces in the atomic-scale limit 20'
    
    Speaker: F. Giustino (EPFL & IRMMA, Switzerland)
- 12:10 - 14:10 --- Break ---
  
  Location: Main Building Main Lecture Hall
  - 12:10 --- Break --- 2h0'
- 14:10 - 14:40 New developments in linear scaling electronic structure theory: the perturbed projector for ab-initio response theory and exact Hartree-Fock exchange in the condensed phase
  
  Location: Main Building Main Lecture Hall
  - 14:10 New developments in linear scaling electronic structure theory: the perturbed projector for ab-initio response theory and exact Hartree-Fock exchange in the condensed phase 30'
    
    Speaker: M. Challacombe (LANL, USA)
- 14:40 - 15:10 Mosaico: a parallel, linear-scaling method for large molecules and embedded clusters
  
  Location: Main Building Main Lecture Hall
  - 14:40 Mosaico: a parallel, linear-scaling method for large molecules and embedded clusters 30'
    
    Speaker: L. Seijo (UNAM, Spain)
- 15:10 - 15:40 Linear scaling first-principles molecular dynamics with controlled accuracy
  
  Location: Main Building Main Lecture Hall
  - 15:10 Linear scaling first-principles molecular dynamics with controlled accuracy 30'
    
    Speaker: J.-L. Fattebert (LLNL, USA)
- 15:40 - 16:10 --- Coffee break ---
  
  Location: Main Building, Lobby
  - 15:40 --- Coffee break --- 30'
- 16:10 - 16:40 DFT for superconductivity (theory)
  - 16:10 DFT for superconductivity (theory) 30'
    
    Speaker: E.K.U. Gross (Freie Univ. Berlin, Germany)
- 16:40 - 17:10 DFT for superconductivity (applications)
  - 16:40 DFT for superconductivity (applications) 30'
    
    Speaker: S. Massidda (INFM SLACS, Università di Cagliari, Italy)
- 17:10 - 17:30 Modular approaches to computational chemistry
  
  Location: Main Building Main Lecture Hall
  - 17:10 Modular approaches to computational chemistry 20'
    
    Speaker: P. Murray-Rust (University of Cambridge, UK)
- 17:30 - 18:00 Software tools for data interchange
  
  Location: Main Building Main Lecture Hall
  - 17:30 Software tools for data interchange 30'
    
    Speaker: A. Garcia & J. Wakelin (Univ. del País Vasco, Bilbao, Spain & Cambridge Univ., UK)
- 18:00 - 18:20 The Quantum-Espresso software distribution
  
  Location: Main Building Main Lecture Hall
  - 18:00 The Quantum-Espresso software distribution 20'
    
    Speaker: P. Giannozzi (Scuola Normale Superiore Pisa & DEMOCRITOS, Italy)
- 18:20 - 18:35 Software tools for data interchange
  
  Location: Main Building Main Lecture Hall
  - 18:20 Software tools for data interchange 15'
    
    Speaker: J. Junquera (Universidad de Cantabria, Spain)
- 18:35 - 18:55 An XML-format for atomic PAW setups
  
  Location: Main Building Main Lecture Hall
  - 18:35 An XML-format for atomic PAW setups 20'
    
    Speaker: J.J. Mortensen (Technical University of Denmark)
Friday, 14 January 2005
- 09:00 - 09:30 Spectral density functionals for electronic structure calculations
  
  Location: Main Building Main Lecture Hall
  - 09:00 Spectral density functionals for electronic structure calculations 30'
    
    Speaker: S.Y. Savrasov (New Jersey Institute of Technology, USA)
- 09:30 - 09:50 Computation of non-linear optical properties from density functional theory
  
  Location: Main Building Main Lecture Hall
  - 09:30 Computation of non-linear optical properties from density functional theory 20'
    
    Speaker: M. Veithen (University of Liege, Belgium)
- 09:50 - 10:10 Kohn anomalies and electron-phonon interactions in graphite
  
  Location: Main Building Main Lecture Hall
  - 09:50 Kohn anomalies and electron-phonon interactions in graphite 20'
    
    Speaker: M. Lazzeri (LMCP Paris, France)
- 10:10 - 10:40 --- Coffee break ---
  
  Location: Main Building, Lobby
  - 10:10 --- Coffee break --- 30'
- 10:40 - 11:10 Excitation energies of photoactive molecules from Quantum Monte Carlo
  
  Location: Main Building Main Lecture Hall
  - 10:40 Excitation energies of photoactive molecules from Quantum Monte Carlo 30'
    
    Speaker: C. Filippi (Inst.-Lorentz Univ. Leiden, the Netherlands)
- 11:10 - 11:40 Efficient Quantum Monte Carlo energies for molecular dynamics simulations
  
  Location: Main Building Main Lecture Hall
  - 11:10 Efficient Quantum Monte Carlo energies for molecular dynamics simulations 30'
    
    Speaker: J.C. Grossman (LLNL, USA)
- 11:40 - 12:10 Diffusion Monte Carlo study of hydrogen bonded systems
  
  Location: Main Building Main Lecture Hall
  - 11:40 Diffusion Monte Carlo study of hydrogen bonded systems 30'
    
    Speaker: M. Fuchs (Max-Planck-Gesellschaft Berlin, Germany)
- 12:10 - 14:10 --- Break ---
  
  Location: Main Building Main Lecture Hall
  - 12:10 --- Break --- 2h0'
- 14:10 - 14:40 The role of ab-initio molecular simulations in computational biology
  
  Location: Main Building Main Lecture Hall
  - 14:10 The role of ab-initio molecular simulations in computational biology 30'
    
    Speaker: W. Andreoni (IBM Research, Zürich, Switzerland)
- 14:40 - 15:10 From plastic to superconducting properties of covalent clathrates
  
  Location: Main Building Main Lecture Hall
  - 14:40 From plastic to superconducting properties of covalent clathrates 30'
    
    Speaker: X. Blase (CNRS & Univ. Claude Bernard, Lyon, France)
- 15:10 - 15:40 Nano-shapes and electronic properties of carbon materials
  
  Location: Main Building Main Lecture Hall
  - 15:10 Nano-shapes and electronic properties of carbon materials 30'
    
    Speaker: A. Oshiyama (University of Tsukuba, Japan)
- 15:40 - 16:10 Jahn-Teller spectral fingerprint in molecular photoemission: C60
  
  Location: Main Building Main Lecture Hall
  - 15:40 Jahn-Teller spectral fingerprint in molecular photoemission: C60 30'
    
    Speaker: N. Manini (Università di Milano, Italy)
- 16:10 - 16:40 --- Coffee break ---
  
  Location: Main Building Main Lecture Hall
  - 16:10 --- Coffee break --- 30'
- 16:40 - 17:10 Electronic structure and quantum conductance of nanostructures: the case of functionalized nanotubes
  - 16:40 Electronic structure and quantum conductance of nanostructures: the case of functionalized nanotubes 30'
    
    Speaker: N. Marzari (MIT, USA)
- 17:10 - 17:30 Electron transport in magnetic nanocontacts
  - 17:10 Electron transport in magnetic nanocontacts 20'
    
    Speaker: A.N. Smogunov (SISSA & INFM DEMOCRITOS, Trieste, Italy & Voronezh State University, Russia)
- 17:30 - 19:00 Free time - Posters up
  - 17:30 Free time - Posters up 1h30'
- 20:00 - 20:00 --- Conference dinner ---
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Time and place to be announced
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  - 20:00 --- Conference dinner ---
Saturday, 15 January 2005
- 09:20 - 09:40 The melting curve of MgO from first principles calculations
  
  Location: Main Building Main Lecture Hall
  - 09:20 The melting curve of MgO from first principles calculations 20'
    
    Speaker: D. Alfe' (London, UK)
- 09:40 - 10:00 Kinetics of radiation defects in iron from first principles
  
  Location: Main Building Main Lecture Hall
  - 09:40 Kinetics of radiation defects in iron from first principles 20'
    
    Speaker: F. Willaime (CEA Saclay, France)
- 10:00 - 10:20 Ab-initio simulations of phase transitionds in dense hydrogen
  
  Location: Main Building Main Lecture Hall
  - 10:00 Ab-initio simulations of phase transitionds in dense hydrogen 20'
    
    Speaker: S.A. Bonev (Dalhousie University, Canada)
- 10:20 - 10:50 --- Coffee break ---
  
  Location: Main Building, Lobby
  - 10:20 --- Coffee break --- 30'
- 10:50 - 11:10 A time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles
  
  Location: Main Building Main Lecture Hall
  - 10:50 A time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles 20'
    
    Speaker: F. De Angelis (ISTM - CNR, Università di Perugia, Italy)
- 11:10 - 11:40 Fast and reliable STM/STS simulations
  
  Location: Main Building Main Lecture Hall
  - 11:10 Fast and reliable STM/STS simulations 30'
    
    Speaker: J.M. Soler (UNAM, Spain)
- 11:40 - 12:00 Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111)
  
  Location: Main Building Main Lecture Hall
  - 11:40 Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111) 20'
    
    Speaker: N. Bonini (SISSA & INFM DEMOCRITOS, Trieste, Italy)
- 12:00 - 12:00 Closing remarks
  
  Location: Main Building Main Lecture Hall
  - 12:00 Closing remarks
    
    Speaker: R. Martin (University of Illinois, Urbana, USA)