Course Schedule 2010-2011
Courses will be held in rooms 131 (CM courses) and 132 (SBP courses). The Coordinator will inform you of any room change when necessary.
Preliminary timetable (link to printable version in PDF or ODS format)
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| Course | Coordinator | First lecture | Weekly lectures | Links |
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| Electronic Structure | S. de Gironcoli | 08/11/2010 |
Mon 15:30 - 17:00 Thu 14:30 - 16:00 |
web resources |
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| Many Body | M. Fabrizio | 08/11/2010 |
Mon 10:00 - 12:00 Wed 10:00 - 12:00 |
lecture notes (pdf) (ps) |
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| Simulations | S. Sorella | 06/12/2010 |
Mon 14:00 - 15:30 Thu 9:30 - 11:00 |
program lecture notes web resources |
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| Solid State Problems | E. Tosatti | individually assigned problems dates to be fixed by appointment |
web resources | |
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| Statistical Mechanics
(with SBP sector) |
C. Micheletti | 9/11/2010 |
Tue 14.30 - 16:00 Wed 14:30 - 16:00 |
web resources |
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| Advanced Sampling Techniques
(with SBP sector) |
A. Laio | 2011 |
Tue 09.00 - 11:00 Fri 09:00 - 11:00 |
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Simulation of Biomolecules (with SBP sector) |
G. Bussi | 2011 |
Tue 11.00 - 13:00 Thu 11:00 - 13:00 |
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Advanced Sampling Techniques, course program:
A: General introduction to the "rare events" problem.
Introduction to the concepts of free energy, rate constant, mean-first-passage time,
separation of time scales, committor distribution, etc.
B: Computing the free energy in complex systems:
1) Thermodynamic integration and umbrella sampling techniques.
Ferrenberg and Swendsen method for computing the density of states and
weighted-histogram analysis.
3) Free energies from non-equilibrium processes: the Jarzynski equality
for the irreversible work.
4) History-dependent reconstruction of the free energy: metadynamics and
Wand-Landau sampling.
C: Techniques for computing the rate constants:
1) Classical transition state theory. Kramers theory and Bennett-Chandler method
for computing the recrossing corrections.
2) Methods for finding the saddle point in complex potential energy
surfaces: nudged elastic band, eigenvalue following and the dimer method.
3) Path integral formulation of the rare event problem: transition path
sampling. Methods for computing the committor distribution
(finite-temperature string, etc.).
Simulation of Biomolecules, course program:
1. Classical force fields.
2. Equations of motion and integration schemes
3. Molecular dynamics in various ensembles.
4. Microreversibility, Crooks and Jarzinski fluctuation theorems.
5. Selected topics on molecular dynamics.