Summer School on Atomistic Simulations

FIRST WEEK:

DAY 1: (Monday, July 5th)

DAY 2: (Tuesday, July 6th)

DAY 3: (Wednesday, July 7th)

DAY 4: (Thursday, July 8th)

DAY 5: (Friday, July 9th)

SECOND WEEK:

DAY 6: (Monday, July 12th)

DAY OFF: (Tuesday, July 13th)

DAY 7: (Wednesday, July 14th)

DAY 8: (Thursday, July 15th)

DAY 9: (Friday, July 16th)

DAY 10: (Saturday, July 17th)

THIRD WEEK:

DAY 11 (Monday, July 19th)

DAY 12: (Tuesday, July 20th)

DAY 13: (Wednesday, July 21st)

DAY 14: (Thursday, July 22nd)

DAY 15: (Friday, July 23rd)

DAY 1: (Monday, July 5th)

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08:30 - 09:30	Registration & Administrative Formalities
09:30 - 10:30	Stefano de Gironcoli/Alessandro Laio: Introduction to the School (slides and slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Giovanni Ciccotti: MD lecture 1;
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Stefano Cozzini/ MorenoBaricevic/ Piero Calucci: Introduction to LINUX, Fortran and C compilers and the moodle e-learning platform. Preliminary quiz: Quiz on Linux ! Some additional materials: Introduction to Linux Operating System Lesson Editing text files on a Linux box Lesson Crash Course on bash scripting
16:00 - 16:30	--- Coffee Break ---
16:30 - 18:30	LAB continued

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DAY 2: (Tuesday, July 6th)

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09:00 - 10:30	Giovanni Ciccotti: MD lecture 2;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano Cozzini/ Stefano de Gironcoli: finite accuracy and discretization (SC_slides) (SdG_slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Stefano Cozzini: LAB on finite accuracy of computations Test the Compilers on IEEE floating point arithmetic ( files here: FP_exercises.tgz)
16:00 - 16:30	--- Coffee Break ---
16:30 - 18:30	Stefano de Gironcoli: LAB on numerical differentiation and integration (LAB-DAY2.pdf, LAB-DAY2.tgz)

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DAY 3: (Wednesday, July 7th)

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09:00 - 10:30	Giovanni Ciccotti: MD lecture 3;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Giovanni Bussi: Data Analysis;
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Giovanni Bussi/Alessandro Laio: LAB on MD simulations 1
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Erio Tosatti
17:00 - 18:30	LAB continued

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DAY 4: (Thursday, July 8th)

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09:00 - 10:30	Giovanni Ciccotti: MD lecture 4;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Alessandro Laio: Signal Analysis, g(r), D;
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Giovanni Bussi/Alessandro Laio: LAB on MD simulations 2
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Giovanni Ciccotti
17:00 - 18:30	LAB continued

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DAY 5: (Friday, July 9th)

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09:00 - 10:30	Giovanni Ciccotti: MD lecture 5;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano Baroni: FFT, S(k) (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Giovanni Bussi/Alessandro Laio: LAB on MD simulations 3
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Gianluca Lattanzi
17:00 - 18:30	LAB continued

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DAY 6: (Monday, July 12th)

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09:00 - 10:30	Stefano Fabris: Band Theory (slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano de Gironcoli: Linear Algebra and sorting (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Stefano de Gironcoli: LAB on free Electron Band Structure (LAB_ES.tgz, free_electron_bands)
16:00 - 16:30	--- Coffee Break ---
16:30 - 18:30	LAB continued

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DAY OFF (Tuesday , July 13th)

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all day	SISSA Inauguration

DAY 7: (Wednesday, July 14th)

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09:00 - 10:30	Andrea Dal Corso: Empirical pseudopotentials;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano de Gironcoli: Density Functional Theory (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Andrea Dal Corso: LAB on Empirical pseudopotentials (LAB_ES_2.tgz)
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Giovanni Bussi (slides)
17:00 - 18:30	LAB continued

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DAY 8: (Thursday, July 15th)

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09:00 - 10:30	Gianluca Lattanzi: Classical MC lecture 1 (slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	G. Lattanzi/A. Vargiu: LAB on Classical MC 1
12:30 - 14:00	--- Lunch Break ---
14.00 - 15:30	G. Lattanzi/A. Vargiu: LAB continued
15:30 - 16:00	--- Coffee Break ---
16:00 - 16:30	Topical Seminar: Stefano Fabris (slides)
16:30 - 17:00	Topical Seminar: Simone Piccinin
17:00 - 18:30	Stefano Baroni: Optimization and Diagonalization (slides);

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DAY9: (Friday, July 16th)

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09:00 - 10:30	Cristian Micheletti: Classical MC lecture 2 reference material: intro to MC 1, intro to MC 2, simumated annealing;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Cristian Micheletti: Classical MC lecture 3 (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Cristian Micheletti : LAB on Classical MC 2
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Cristian Micheletti
17:00 - 18:30	LAB continued

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DAY 10: (Saturday, July 17th)

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09:00 - 10:30	Stefano Baroni: from Band Structure to the Charge Density;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano de Gironcoli: from Density to Potential; the self-consistent cycle
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Stefano de Gironcoli/Stefano Baroni: LAB on self-consistent calculations (LAB_ES_3.tgz)
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Stefano Baroni
17:00 - 18:30	LAB continued

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DAY 11: (Monday, July 19th)

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09:00 - 10:30	Stefano Baroni: Forces (slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano de Gironcoli: Structural Optimization (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Stefano de Gironcoli: LAB on Structural Optimization (LAB_ES_4.tgz)
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Alessandro Laio (slides)
16:30 - 18:30	LAB continued (... + Frozen Phonons)

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DAY 12: (Tuesday, July 20th)

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09:00 - 10:30	Saverio Moroni/Federico Becca: Quantum MC lecture 1 (slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Saverio Moroni/Federico Becca: Quantum MC lecture 2 (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Federico Becca/Saverio Moroni: LAB on Quantum MC 1
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Stefano de Gironcoli (slides)
17:00 - 18:30	LAB continued

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DAY 13: (Wednesday, July 21st)

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09:00 - 10:30	Andrea Dal Corso: Density Functional Perturbation Theory (slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Stefano Baroni: Car-Parrinello first principles MD (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Andrea Dal Corso/Stefano de Gironcoli: LAB on Density Functional Perturbation Theory (slides), (LAB_ES_5.tgz).
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Federico Becca
17:00 - 18:30	LAB continued

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DAY 14: (Thursday, July 22nd)

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09:00 - 10:30	Saverio Moroni/Federico Becca: Quantum MC lecture 3;
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Simone Piccinin: LAB on Car-Parrinello molecular Dynamics (LAB_ES_6.tgz);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Federico Becca/Saverio Moroni: LAB on Quantum MC 2;
16:00 - 16:30	--- Coffee Break ---
16:30 - 17:00	Topical Seminar: Andrea Dal Corso (slides)
16:30 - 18:30	LAB continued

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DAY 15: (Friday, July 23rd)

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09:00 - 10:30	Saverio Moroni/Federico Becca: Quantum MC lecture 4 (slides);
10:30 - 11:00	--- Coffee Break ---
11:00 - 12:30	Saverio Moroni/Federico Becca: Quantum MC lecture 5 (slides);
12:30 - 14:00	--- Lunch Break ---
14.00 - 16:00	Federico Becca/Saverio Moroni: LAB on Quantum MC 3
16:00 - 16:30	--- Coffee Break ---
16:30 - 18:30	LAB continued
18:30	Farewell

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