https://github.com/giovannibussi/cecamschool2024
https://github.com/giovannibussi/cecamschool2024
Last synced: 2 months ago
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- Host: GitHub
- URL: https://github.com/giovannibussi/cecamschool2024
- Owner: GiovanniBussi
- Created: 2024-05-14T08:16:56.000Z (about 1 year ago)
- Default Branch: main
- Last Pushed: 2024-07-12T20:28:59.000Z (11 months ago)
- Last Synced: 2025-02-05T17:11:52.331Z (4 months ago)
- Size: 57.6 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
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README
# CecamSchool2024
[CECAM webpage](https://www.cecam.org/workshop-details/summer-school-on-molecular-dynamics-for-material-science-nanotechnology-and-biophysics-1329)
This is a draft program. Please follow this page for updates.
**All lectures in Room 005, main SISSA building**
## July 8-11
Lecturers: Giovanni Bussi (SISSA), Alessandro Laio (SISSA), Olivier Languin-Cattoën (SISSA), Tomas Silva (SISSA), and Cristian Micheletti (SISSA)
Tutors: Ivan Gilardoni (SISSA), Elisa Posani (SISSA), Giuseppe Sacco (SISSA), and Samuel Tamagnone (SISSA).
| Day | Time | Topic | Lecturer |
|-----|------|-------|----------|
| Monday 8/7 | 9:00-10:30 | Introduction to Python | Olivier Languin-Cattoën |
| | 11:00-12:30 | Ensembles | Cristian Micheletti |
| | 14:00-18:00 | Lab - Python | Giuseppe Sacco and Samuel Tamagnone |
| Tuesday 9/7 | 9:00-10:30 | Force fields | Tomas Silva |
| | 11:00-12:30 | Integrators | Giovanni Bussi|
| | 14:00-15:00 | Seminar: Polymer physics of the genome | Angelo Rosa (SISSA) |
| | 15:00-18:00 | Lab - Simulations with simpleMD and visualization of results | Samuel Tamagnone, Elisa Posani, and Giovanni Bussi |
| Wednesday 10/7 | 9:00-10:30 | Introduction to Monte Carlo | Olivier Languin-Cattoën |
| | 11:00-12:30 | Thermostats | Giovanni Bussi |
| | 14:00-18:00 | Lab - Melting and histeresis | Elisa Posani and Ivan Gilardoni |
| Thursday 11/7 | 9:00-10:30 | Barostats | Giovanni Bussi |
| | 11:00-12:30 | Error analysis| Alessandro Laio |
| | 14:00-18:00 | Lab - Calculation of statistical errors | Ivan Gilardoni e Giuseppe Sacco |
## July 12 and 15-16
Lecturers: Giuseppe Brancato (SNS) and Tommaso Giovannini (SNS)
| Day | Time | Topic | Lecturer |
|-----|------|-------|----------|
| Friday 12/7 | 9:00-10:30 | Introduction to Quantum Chemistry | Tommaso Giovannini |
| | 11:00-12:30 | Electronic structure problem: Hartree-Fock part I | Tommaso Giovannini |
| | 14:00-15:00 | Seminar: [Enhancing the Accuracy of DFT Calculations and Ab Initio Molecular Dynamics by Fine Tuning the Dispersion Interactions](./brancato.md) | Giuseppe Brancato |
| | 15:00-18:00 | Lab - Calculations on small molecules: water and Zundel ion | Luca Grisanti, Tomas Silva, and Salvatore di Marco |
| Monday 15/7 | 9:00-10:30 | Electronic structure problem: Hartree-Fock part II | Tommaso Giovannini |
| | 11:00-12:30 | Multi-scale methods | Tommaso Giovannini|
| | 14:00-15:00 | Seminar: [Multiscale methods for computational spectroscopy](./abstract.pdf) | Tommaso Giovannini |
| | 15:00-18:00 | Lab - Effect of solvation on small organic molecules | Luca Grisanti, Tomas Silva, and Salvatore di Marco |
| Tuesday 16/7 | 9:00-10:30 | Density Functional Theory | Giuseppe Brancato |
| | 11:00-12:30 | Introduction to molecular properties | Giuseppe Brancato |
| | 14:00-18:00 | Lab - Normal modes and molecular properties | Luca Grisanti, Tomas Silva, and Salvatore di Marco |
## July 17-19
Lecturers: Alessandro Laio (SISSA) and Michele Ceriotti (EPFL)
| Day | Time | Topic | Lecturer |
|-----|------|-------|----------|
| Wednesday 17/7 | 9:00-10:30 | Linear methods - PCA, linear regression, ridge regularization and overfitting | Michele Ceriotti |
| | 11:00-12:30 | Introduction to neural networks | Alessandro Laio |
| | 14:00-18:00 | Lab - Predicting the elastic properties of materials | Davide Tisi |
| Thursday 18/7 | 9:00-10:30 | Representations for chemistry: internal coordinates, symmetry functions, density expansions | Michele Ceriotti |
| | 11:00-12:30 | Introduction to neural networks | Alessandro Laio |
| | 14:00-15:00 | Seminar: [Machine Learning you can trust](./ceriotti.md) | Michele Ceriotti |
| | 15:00-18:00 | Lab - Invariance and equivariance of molecular descriptors. PCA maps of a phase transition | Davide Tisi |
| Friday 19/7 | 9:00-10:30 | Equivariant regression | Michele Ceriotti |
| | 11:00-12:30 | A brief history of neural network interatomic potentials| Stefano De Gironcoli |
| | 14:00-18:00 | Lab - Building an equivariant linear model for the dipole moment of the zundel cation | Davide Tisi |