Winter College on "Numerical Methods in Electronic Structure Theory" | (smr 1492)
Go to day
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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
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09:30
Primer of electronic-structure theory - I
1h30'
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11:00 - 11:30
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 11:00 Coffee Break 30'
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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
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11:30
Advanced programming techniques - I
1h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Primer of electronic-structure theory - II
1h30'
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16:30 - 17:00
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 16:30 Coffee Break 30'
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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
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17:00
Advanced programming tecniques - II
1h30'
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09:30 - 11:00
Primer of electronic-structure theory - I
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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
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09:30
DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation
1h30'
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11:00 - 11:30
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 11:00 Coffee Break 30'
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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
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11:30
The plane-wave pseudo-potential method
1h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Energy bands for free electrons
3h30'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
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19:00
Individual practice in the computer laboratory
4h0'
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09:30 - 11:00
DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation
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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
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09:30
The plane-wave pseudo-potential method - I
1h30'
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11:00 - 11:30
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 11:00 Coffee Break 30'
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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
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11:30
Numerical Linear Algebra - I: factorization methods
1h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Energy bands for elemental and binary semiconductor from the empirical pseudo-potential method
3h30'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
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19:00
Individual practice in the computer laboratory
4h0'
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09:30 - 11:00
The plane-wave pseudo-potential method - I
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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
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09:30
Special points and smearing techniques for Brillouin zone integration
1h30'
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11:00 - 11:30
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 11:00 Coffee Break 30'
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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
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11:30
Spectral methods for convolutions and partial differential equations
1h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Calculation of the electron charge density in insulating crystals. Calculation of the Hartree and XC potentials. Iterative solution of SCF equations
3h30'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
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19:00
Individual practice in the computer laboratory
4h0'
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09:30 - 11:00
Special points and smearing techniques for Brillouin zone integration
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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
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09:30
Numerical Linear Algebra - II: iterative methods
1h30'
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11:00 - 11:30
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 11:00 Coffee Break 30'
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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
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11:30
Calculation of the total energy and of its first derivatives (atomic forces)
1h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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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'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
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19:00
Individual practice in the computer laboratory
4h0'
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09:30 - 11:00
Numerical Linear Algebra - II: iterative methods
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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
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09:30
Calculation of the total energy and of its first derivatives (atomic forces). Calculation of vibrational frequencies by the frozen-phonon method
3h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Geometry optimization and molecular dynamics with ab-initio forces
3h30'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
-
19:00
Individual practice in the computer laboratory
4h0'
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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
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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
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09:30
Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT)
1h30'
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11:00 - 11:30
Coffee Break
Location: Adriatico Guest House Kastler Lecture Hall - 11:00 Coffee Break 30'
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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
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11:30
Ab-initio molecular dynamics: the Car-Parrinello Lagrangian
1h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Car-Parrinello ab-initio molecular dynamics
3h30'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
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19:00
Individual practice in the computer laboratory
4h0'
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09:30 - 11:00
Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT)
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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
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09:30
Calculation of phonon frequencies by DFPT
3h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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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
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15:00
Non-local pseudopotentials. Notions of ultra-soft pseudo-potentials
1h30'
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16:30 - 17:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 16:30 Break 30'
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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
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17:00
Hands-on tutoring on the PWSCF package: introduction and installation
1h30'
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18:30 - 19:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 18:30 Break 30'
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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'
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19:00
Individual practice in the computer laboratory
4h0'
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09:30 - 13:00
Calculation of phonon frequencies by DFPT
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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
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09:30
Hands-on tutoring on the PWSCF package: SCF and energy-vs.-volume calculations for simple elementary and binary semiconductors and metals
3h30'
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13:00 - 15:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 2h0'
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15:00 - 17:30
Seminars by participants
Location: Adriatico Guest House Kastler Lecture Hall -
15:00
Seminars by participants
2h30'
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15:00
Seminars by participants
2h30'
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17:30 - 18:00
Break
Location: Adriatico Guest House Kastler Lecture Hall - 17:30 Break 30'
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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'
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18:00
Individual practice in the computer laboratory
5h0'
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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
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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
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09:30
Elements of computer graphics and tutoring on the XCRYSDEN graphical package
3h30'
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13:00 - 15:00
Lunch Break
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch Break 2h0'
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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
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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'
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09:30 - 13:00
Elements of computer graphics and tutoring on the XCRYSDEN graphical package
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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
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09:30
hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell)
3h30'
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13:00 - 14:00
Lunch
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch 1h0'
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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
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14:00
Hands-on tutoring on the PWSCF package: structural optimization
4h30'
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09:30 - 13:00
hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell)
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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
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09:30
Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies
3h30'
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13:00 - 15:00
Lunch Break
Location: Adriatico Guest House Kastler Lecture Hall - 13:00 Lunch Break 2h0'
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15:00 - 17:30
SEMINARS BY PARTICIPANTS
Location: Adriatico Guest House Kastler Lecture Hall -
15:00
SEMINARS BY PARTICIPANTS
2h30'
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15:00
SEMINARS BY PARTICIPANTS
2h30'
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18:00 - 23:00
FAREWELL PARTY
Location: Adriatico Guest House Kastler Lecture Hall - 18:00 FAREWELL PARTY 5h0'
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09:30 - 13:00
Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies