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TENTH INTERNATIONAL WORKSHOP ON COMPUTATIONAL CONDENSED MATTER PHYSICS: TOTAL ENERGY AND FORCE METHODS | (smr 1300)
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  • Thursday, 11 January 2001
    • 08:00 - 09:00 Registration
      • 08:00 Registration 1h0'
    • 09:00 - 09:10 Opening
      • 09:00 Opening 10'
    • 09:10 - 09:40 Electrons in DNA from first-principles
      • 09:10 Electrons in DNA from first-principles 30'
        Speaker: E. Artacho
        Material: abstract
    • 09:40 - 10:00 Playing guitar with metal nanowires
      • 09:40 Playing guitar with metal nanowires 20'
        Speaker: E. Tosatti
        Material: abstract
    • 10:00 - 10:30 Quantum Transport Calculation in Carbon Nanotubes
      • 10:00 Quantum Transport Calculation in Carbon Nanotubes 30'
        Speaker: Jisoon Ihm
        Material: abstract
    • 10:30 - 11:00 Coffee Break
      • 10:30 Coffee Break 30'
    • 11:00 - 11:30 BN polymers: new building blocks for organic electronic devices
      • 11:00 BN polymers: new building blocks for organic electronic devices 30'
        Speaker: M. Cote'
        Material: abstract
    • 11:30 - 12:10 A Step Toward Making and Wiring-up Molecular-Scale Devices with a Self-Directed Growth Process
      • 11:30 A Step Toward Making and Wiring-up Molecular-Scale Devices with a Self-Directed Growth Process 40'
        Speaker: R. A. Wolkow
        Material: abstract
    • 12:10 - 14:30 Lunch
      • 12:10 Lunch 2h20'
    • 14:30 - 15:10 Action-derived molecular dynamics in the study of rare events
      • 14:30 Action-derived molecular dynamics in the study of rare events 40'
        Speaker: D. Passarone
        Material: abstract
    • 15:10 - 15:50 Modeling Molecular Beam Epitaxy using Total-energy DFT calculations in combination with kinetic Monte Carlo simulations
      • 15:10 Modeling Molecular Beam Epitaxy using Total-energy DFT calculations in combination with kinetic Monte Carlo simulations 40'
        Speaker: P. Kratzer
        Material: abstract
    • 15:50 - 16:20 Coffee Break
      • 15:50 Coffee Break 30'
    • 16:20 - 17:00 Mixed QM/MM Car-Parrinello Simulations of Biological Systems
      • 16:20 Mixed QM/MM Car-Parrinello Simulations of Biological Systems 40'
        Speaker: U. Roethlisberger
        Material: abstract
    • 17:00 - 17:40 An efficient internal coordinate method for optimization of periodic structures
      • 17:00 An efficient internal coordinate method for optimization of periodic structures 40'
        Speaker: D. King-Smith
        Material: abstract
    • 19:00 - 19:00 Poster Session (with food & wine)
      • 19:00 Poster Session (with food & wine)
  • Friday, 12 January 2001
    • 09:00 - 09:30 Polarization and localization in insulators: Generating function approach
      • 09:00 Polarization and localization in insulators: Generating function approach 30'
        Speaker: I. Souza
        Material: abstract
    • 09:30 - 10:00 Ab Initio Path Integrals: Methods and Applications
      • 09:30 Ab Initio Path Integrals: Methods and Applications 30'
        Speaker: D. Marx
        Material: abstract
    • 10:00 - 10:30 All-electron magnetic response with pseudopotentials: NMR chemical shifts
      • 10:00 All-electron magnetic response with pseudopotentials: NMR chemical shifts 30'
        Speaker: C.J. Pickard
        Material: abstract
    • 10:30 - 11:00 coffee break
      • 10:30 coffee break 30'
    • 11:00 - 11:30 Geometric Formulation of Quantum Stress Fields in Density Functional Theory
      • 11:00 Geometric Formulation of Quantum Stress Fields in Density Functional Theory 30'
        Speaker: A.M. Rappe
        Material: abstract
    • 11:30 - 12:00 Practical techniques for order-N DFT calculations on thousands of atoms
      • 11:30 Practical techniques for order-N DFT calculations on thousands of atoms 30'
        Speaker: M.J. Gillan
        Material: abstract
    • 12:00 - 14:30 Lunch
      • 12:00 Lunch 2h30'
    • 14:30 - 15:00 Advances in density-functional theory by orbital and state dependent functionals
      • 14:30 Advances in density-functional theory by orbital and state dependent functionals 30'
        Speaker: A. Goerling
        Material: abstract
    • 15:00 - 15:30 Electron/hole lifetimes in simple and noble metals
      • 15:00 Electron/hole lifetimes in simple and noble metals 30'
        Speaker: A. Rubio
        Material: abstract
    • 15:30 - 16:00 FT for excited states: time-dependent DFT, exact exchange, RPA correlation
      • 15:30 FT for excited states: time-dependent DFT, exact exchange, RPA correlation 30'
        Speaker: X. Gonze
        Material: abstract
    • 16:00 - 16:30 Coffee break
      • 16:00 Coffee break 30'
    • 16:30 - 17:00 Dynamical Mean Field Theory in Electronic Structure Calculations: Applications to solids with f and d electrons
      • 16:30 Dynamical Mean Field Theory in Electronic Structure Calculations: Applications to solids with f and d electrons 30'
        Speaker: G. Kotliar
        Material: abstract
    • 17:00 - 17:40 DFT beyond the Born-Oppenheimer approximation
      • 17:00 DFT beyond the Born-Oppenheimer approximation 40'
        Speaker: E.K.U. Gross
        Material: abstract
    • 19:00 - 19:00 Departure of Bus to the conference dinner from AGH
      • 19:00 Departure of Bus to the conference dinner from AGH
  • Saturday, 13 January 2001
    • 09:00 - 09:30 The puzzle of H2 on Si(100): a quantum Monte Carlo study
      • 09:00 The puzzle of H2 on Si(100): a quantum Monte Carlo study 30'
        Speaker: C. Filippi
        Material: abstract
    • 09:30 - 10:00 Derivatives of the fixed--node energy
      • 09:30 Derivatives of the fixed--node energy 30'
        Speaker: S. Moroni
        Material: abstract
    • 10:00 - 10:30 Green's function approach for calculating total energies in molecules and solids
      • 10:00 Green's function approach for calculating total energies in molecules and solids 30'
        Speaker: F. Aryasetiawan
        Material: abstract
    • 10:30 - 11:00 Ab initio total energies from many-body perturbation theory
      • 10:30 Ab initio total energies from many-body perturbation theory 30'
        Speaker: R. Godby
        Material: abstract
    • 11:00 - 11:30 Coffee break
      • 11:00 Coffee break 30'
    • 11:30 - 12:10 Microstructures in Ferroelastic Systems inc. Surface Relaxations
      • 11:30 Microstructures in Ferroelastic Systems inc. Surface Relaxations 40'
        Speaker: E.K.H. Salje
        Material: abstract
    • 12:10 - 14:30 Lunch
      • 12:10 Lunch 2h20'
    • 14:30 - 15:00 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
      • 14:30 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data 30'
        Speaker: D. Alfè
        Material: abstract
    • 15:00 - 15:30 First-principle molecular-dynamics simulation of minerals at deep Earth's temperatures and pressures
      • 15:00 First-principle molecular-dynamics simulation of minerals at deep Earth's temperatures and pressures 30'
        Speaker: S. Scandolo
        Material: abstract
    • 15:30 - 15:40 Concluding remarks
      • 15:30 Concluding remarks 10'
        Speaker: R.M. Martin
    • 15:40 - 15:40 coffee
      • 15:40 coffee
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