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Category: List of Bases 2003 2003 ICTP activities in Trieste ICTP activities in Trieste
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lecture

Start Time:

16 January 2003 at 09:30

Ends On:

4 February 2003

Location:

Trieste - Italy

Venue:

AGH-Kastler LH

Organizer(s):

S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi

Material:

Monday, 20 January 2003

Room: Adriatico Guest House Kastler Lecture Hall

09:30
11:00
Primer of electronic-structure theory - I
01h30'
Stefano Baroni
11:00
11:30
Coffee Break
30'
11:30
13:00
Advanced programming techniques - I
01h30'
Carlo Cavazzoni
13:00
15:00
Lunch
02h00'
15:00
16:30
Primer of electronic-structure theory - II
01h30'
Stefano Baroni
16:30
17:00
Coffee Break
30'
17:00
18:30
Advanced programming tecniques - II
01h30'
Carlo Cavazzoni
Tuesday

Room: Adriatico Guest House Kastler Lecture Hall

21 January 2003
09:30
11:00
DFT, KS equations, XC functionals, SCF vs. minimization approach to the non-linear Schrodinger equation
01h30'
Stefano de Gironcoli
11:00
11:30
Coffee Break
30'
11:30
13:00
The plane-wave pseudo-potential method
01h30'
Paolo Giannozzi
13:00
15:00
Lunch
02h00'
15:00
18:30
COMPUTER LABORATORY

Energy bands for free electrons
03h30'
Stefano Baroni
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Wednesday

Room: Adriatico Guest House Kastler Lecture Hall

22 January 2003
09:30
11:00
The plane-wave pseudo-potential method - I
01h30'
Paolo Giannozzi
11:00
11:30
Coffee Break
30'
11:30
13:00
Numerical Linear Algebra - I: factorization methods
01h30'
Stefano Fabris
13:00
15:00
Lunch
02h00'
15:00
18:30
COMPUTER LABORATORY

Energy bands for elemental and binary semiconductor from the empirical pseudo-potential method
03h30'
Andrea Dal Corso
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Friday

Room: Adriatico Guest House Kastler Lecture Hall

24 January 2003
09:30
11:00
Numerical Linear Algebra - II: iterative methods
01h30'
Stefano Baroni
11:00
11:30
Coffee Break
30'
11:30
13:00
Calculation of the total energy and of its first derivatives (atomic forces)
01h30'
Andrea Dal Corso
13:00
15:00
Lunch
02h00'
15:00
18:30
COMPUTER LABORATORY

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
03h30'
Stefano Baroni
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Thursday

Room: Adriatico Guest House Kastler Lecture Hall

23 January 2003
09:30
11:00
Special points and smearing techniques for Brillouin zone integration
01h30'
Stefano de Gironcoli
11:00
11:30
Coffee Break
30'
11:30
13:00
Spectral methods for convolutions and partial differential equations
01h30'
Paolo Giannozzi
13:00
15:00
Lunch
02h00'
15:00
18:30
COMPUTER LABORATORY

Calculation of the electron charge density in insulating crystals. Calculation of the Hartree and XC potentials. Iterative solution of SCF equations
03h30'
Stefano de Gironcoli
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Monday

Room: Adriatico Guest House Kastler Lecture Hall

27 January 2003
09:30
13:00
COMPUTER LABORATORY

Calculation of the total energy and of its first derivatives (atomic forces). Calculation of vibrational frequencies by the frozen-phonon method
03h30'
Stefano Fabris
13:00
15:00
Lunch
02h00'
15:00
18:30
COMPUTER LABORATORY.

Geometry optimization and molecular dynamics with ab-initio forces
03h30'
Stefano Fabris
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Tuesday

Room: Adriatico Guest House Kastler Lecture Hall

28 January 2003
09:30
11:00
Electronic polarizability, vibartional frequencies, and other second derivatives of the energy from Density Functional Perturbation Theory (DFPT)
01h30'
Stefano de Gironcoli
11:00
11:30
Coffee Break
30'
11:30
13:00
Ab-initio molecular dynamics: the Car-Parrinello Lagrangian
01h30'
Giorgio Pastore
13:00
15:00
Lunch
02h00'
15:00
18:30
COMPUTER LABORATORY

Car-Parrinello ab-initio molecular dynamics
03h30'
Giorgio Pastore
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Wednesday, 29 January 2003

Room: Adriatico Guest House Kastler Lecture Hall

09:30
13:00
COMPUTER LABORATORY

Calculation of phonon frequencies by DFPT
03h30'
Andrea Dal Corso
13:00
15:00
Lunch
02h00'
15:00
16:30
Non-local pseudopotentials. Notions of ultra-soft pseudo-potentials
01h30'
Andrea Dal Corso
16:30
17:00
Break
30'
17:00
18:30
COMPUTER LABORATORY

Hands-on tutoring on the PWSCF package: introduction and installation
01h30'
Paolo Giannozzi
18:30
19:00
Break
30'
19:00
24:00
Individual practice in the computer laboratory
05h00'
Thursday, 30 January 2003

Room: Adriatico Guest House Kastler Lecture Hall

09:30
13:00
COMPUTER LABORATORY

Hands-on tutoring on the PWSCF package: SCF and energy-vs.-volume calculations for simple elementary and binary semiconductors and metals
03h30'
Stefano de Gironcoli
13:00
15:00
Lunch
02h00'
15:00
17:30
Seminars by participants
02h30'
17:30
18:00
Break
30'
18:00
24:00
Individual practice in the computer laboratory
06h00'
Friday, 31 January 2003

Room: Adriatico Guest House Kastler Lecture Hall

09:30
13:00
COMPUTER LABORATORY

Elements of computer graphics and tutoring on the XCRYSDEN graphical package
03h30'
Anton Kokalj
13:00
15:00
Lunch Break
02h00'
15:00
18:30
COMPUTER LABORATORY

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
03h30'
Anton Kokalj
Monday, 3 February 2003

Room: Adriatico Guest House Kastler Lecture Hall

09:30
13:00
COMPUTER LABORATORY

hands-on tutoring on the PWSCF package: ab-initio molecular dynamics (fixed and variable cell)
03h30'
Nicola Marzari
13:00
14:00
Lunch
01h00'
14:00
18:30
COMPUTER LABORATORY

Hands-on tutoring on the PWSCF package: structural optimization
04h30'
Marco A. Saitta
Tuesday, 4 February 2003

Room: Adriatico Guest House Kastler Lecture Hall

09:30
13:00
COMPUTER LABORATORY

Hands-on tutoring on the PWSCF package: calculation of phonon frequencies and other second derivatives of the total energies
03h30'
Claudia Bungaro
13:00
15:00
Lunch Break
02h00'
15:00
17:30
SEMINARS BY PARTICIPANTS
02h30'
18:00
24:00
FAREWELL PARTY
06h00'
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