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Winter College on "Numerical Methods in Electronic Structure Theory" | (smr 1492)
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  • Monday, 20 January 2003
    • 09:30 - 11:00 Primer of electronic-structure theory - I
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Primer of electronic-structure theory - I 1h30'
        Speaker: Stefano Baroni
    • 11:00 - 11:30 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:00 Coffee Break 30'
    • 11:30 - 13:00 Advanced programming techniques - I
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:30 Advanced programming techniques - I 1h30'
        Speaker: Carlo Cavazzoni
        Material: lecture notes
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 16:30 Primer of electronic-structure theory - II
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Primer of electronic-structure theory - II 1h30'
        Speaker: Stefano Baroni
    • 16:30 - 17:00 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 16:30 Coffee Break 30'
    • 17:00 - 18:30 Advanced programming tecniques - II
      Location: Adriatico Guest House Kastler Lecture Hall
      • 17:00 Advanced programming tecniques - II 1h30'
        Speaker: Carlo Cavazzoni
  • Tuesday, 21 January 2003
    • 09:30 - 11:00 DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation 1h30'
        Speaker: Stefano de Gironcoli
        Material: lecture notes
    • 11:00 - 11:30 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:00 Coffee Break 30'
    • 11:30 - 13:00 The plane-wave pseudo-potential method
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:30 The plane-wave pseudo-potential method 1h30'
        Speaker: Paolo Giannozzi
        Material: lecture notes
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 18:30 Energy bands for free electrons
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Energy bands for free electrons 3h30'
        Speaker: Stefano Baroni
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Wednesday, 22 January 2003
    • 09:30 - 11:00 The plane-wave pseudo-potential method - I
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 The plane-wave pseudo-potential method - I 1h30'
        Speaker: Paolo Giannozzi
        Material: lecture notes
    • 11:00 - 11:30 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:00 Coffee Break 30'
    • 11:30 - 13:00 Numerical Linear Algebra - I: factorization methods
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:30 Numerical Linear Algebra - I: factorization methods 1h30'
        Speaker: Stefano Fabris
        Material: lecture notes
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 18:30 Energy bands for elemental and binary semiconductor from the empirical pseudo-potential method
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Energy bands for elemental and binary semiconductor from the empirical pseudo-potential method 3h30'
        Speaker: Andrea Dal Corso
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Thursday, 23 January 2003
    • 09:30 - 11:00 Special points and smearing techniques for Brillouin zone integration
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Special points and smearing techniques for Brillouin zone integration 1h30'
        Speaker: Stefano de Gironcoli
        Material: lecture notes
    • 11:00 - 11:30 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:00 Coffee Break 30'
    • 11:30 - 13:00 Spectral methods for convolutions and partial differential equations
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:30 Spectral methods for convolutions and partial differential equations 1h30'
        Speaker: Paolo Giannozzi
        Material: lecture notes
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 18:30 Calculation of the electron charge density in insulating crystals. Calculation of the Hartree and XC potentials. Iterative solution of SCF equations
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Calculation of the electron charge density in insulating crystals. Calculation of the Hartree and XC potentials. Iterative solution of SCF equations 3h30'
        Speaker: Stefano de Gironcoli
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Friday, 24 January 2003
    • 09:30 - 11:00 Numerical Linear Algebra - II: iterative methods
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Numerical Linear Algebra - II: iterative methods 1h30'
        Speaker: Stefano Baroni
    • 11:00 - 11:30 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:00 Coffee Break 30'
    • 11:30 - 13:00 Calculation of the total energy and of its first derivatives (atomic forces)
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:30 Calculation of the total energy and of its first derivatives (atomic forces) 1h30'
        Speaker: Andrea Dal Corso
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 18:30 Electronic states of very large systems from iterative diagonalization or from direct systems from iterative diagonalization or from direct solution of the Ritz variational principle
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Electronic states of very large systems from iterative diagonalization or from direct systems from iterative diagonalization or from direct solution of the Ritz variational principle 3h30'
        Speaker: Stefano Baroni
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Monday, 27 January 2003
    • 09:30 - 13:00 Calculation of the total energy and of its first derivatives (atomic forces). Calculation of vibrational frequencies by the frozen-phonon method
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Calculation of the total energy and of its first derivatives (atomic forces). Calculation of vibrational frequencies by the frozen-phonon method 3h30'
        Speaker: Stefano Fabris
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 18:30 Geometry optimization and molecular dynamics with ab-initio forces
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Geometry optimization and molecular dynamics with ab-initio forces 3h30'
        Speaker: Stefano Fabris
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Tuesday, 28 January 2003
    • 09:30 - 11:00 Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT)
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT) 1h30'
        Speaker: Stefano de Gironcoli
        Material: lecture notes
    • 11:00 - 11:30 Coffee Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:00 Coffee Break 30'
    • 11:30 - 13:00 Ab-initio molecular dynamics: the Car-Parrinello Lagrangian
      Location: Adriatico Guest House Kastler Lecture Hall
      • 11:30 Ab-initio molecular dynamics: the Car-Parrinello Lagrangian 1h30'
        Speaker: Giorgio Pastore
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 18:30 Car-Parrinello ab-initio molecular dynamics
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Car-Parrinello ab-initio molecular dynamics 3h30'
        Speaker: Giorgio Pastore
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Wednesday, 29 January 2003
    • 09:30 - 13:00 Calculation of phonon frequencies by DFPT
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Calculation of phonon frequencies by DFPT 3h30'
        Speaker: Andrea Dal Corso
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 16:30 Non-local pseudopotentials. Notions of ultra-soft pseudo-potentials
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Non-local pseudopotentials. Notions of ultra-soft pseudo-potentials 1h30'
        Speaker: Andrea Dal Corso
    • 16:30 - 17:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 16:30 Break 30'
    • 17:00 - 18:30 Hands-on tutoring on the PWSCF package: introduction and installation
      Location: Adriatico Guest House Kastler Lecture Hall
      • 17:00 Hands-on tutoring on the PWSCF package: introduction and installation 1h30'
        Speaker: Paolo Giannozzi
    • 18:30 - 19:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:30 Break 30'
    • 19:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 19:00 Individual practice in the computer laboratory 4h0'
  • Thursday, 30 January 2003
    • 09:30 - 13:00 Hands-on tutoring on the PWSCF package: SCF and energy-vs.-volume calculations for simple elementary and binary semiconductors and metals
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Hands-on tutoring on the PWSCF package: SCF and energy-vs.-volume calculations for simple elementary and binary semiconductors and metals 3h30'
        Speaker: Stefano de Gironcoli
    • 13:00 - 15:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 2h0'
    • 15:00 - 17:30 Seminars by participants
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Seminars by participants 2h30'
    • 17:30 - 18:00 Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 17:30 Break 30'
    • 18:00 - 23:00 Individual practice in the computer laboratory
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:00 Individual practice in the computer laboratory 5h0'
  • Friday, 31 January 2003
    • 09:30 - 13:00 Elements of computer graphics and tutoring on the XCRYSDEN graphical package
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Elements of computer graphics and tutoring on the XCRYSDEN graphical package 3h30'
        Speaker: Anton Kokalj
    • 13:00 - 15:00 Lunch Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch Break 2h0'
    • 15:00 - 18:30 Hands-on tutoring on the PWSCF package: post-processing and visualization. Electronic bands and states, electron charge densities, (local and/or projected) densities of states, STM images etc
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 Hands-on tutoring on the PWSCF package: post-processing and visualization. Electronic bands and states, electron charge densities, (local and/or projected) densities of states, STM images etc 3h30'
        Speaker: Anton Kokalj
  • Monday, 3 February 2003
    • 09:30 - 13:00 hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell)
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell) 3h30'
        Speaker: Nicola Marzari
    • 13:00 - 14:00 Lunch
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch 1h0'
    • 14:00 - 18:30 Hands-on tutoring on the PWSCF package: structural optimization
      Location: Adriatico Guest House Kastler Lecture Hall
      • 14:00 Hands-on tutoring on the PWSCF package: structural optimization 4h30'
        Speaker: Marco A. Saitta
  • Tuesday, 4 February 2003
    • 09:30 - 13:00 Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies
      Location: Adriatico Guest House Kastler Lecture Hall
      • 09:30 Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies 3h30'
        Speaker: Claudia Bungaro
    • 13:00 - 15:00 Lunch Break
      Location: Adriatico Guest House Kastler Lecture Hall
      • 13:00 Lunch Break 2h0'
    • 15:00 - 17:30 SEMINARS BY PARTICIPANTS
      Location: Adriatico Guest House Kastler Lecture Hall
      • 15:00 SEMINARS BY PARTICIPANTS 2h30'
    • 18:00 - 23:00 FAREWELL PARTY
      Location: Adriatico Guest House Kastler Lecture Hall
      • 18:00 FAREWELL PARTY 5h0'
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