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| Version 2013-2014 |
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| PHYS3012-2 | Electronic and vibrational spectroscopies
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| Duration : | 15h Th, 15h Pr |
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| Number of credits : |
| Advanced Master in Nanotechnology | | 4 |
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| Master in Physical Sciences, in-depth approach, 1st year | | 4 |
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| Master in Physical Sciences, in-depth approach, 2nd year | | 4 |
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| Master in Physical Sciences, didactic approach, 1st year | | 4 |
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| Master in Physical Sciences, didactic approach, 2nd year | | 4 |
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| Master in Physical Sciences, specialized approach, 1st year | | 4 |
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| Master in Physical Sciences, specialized approach, 2nd year | | 4 |
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| Master in Physical Sciences | | 4 |
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| Lecturer : | Matthieu Verstraete |
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Language(s) of instruction :
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| English language |
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Course contents :
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| Different spectroscopic techniques are presented, with particular attention to electronic and vibrational spectroscopies.
The first part of the course covers the general theory of time dependent perturbations, and the derivation of several particular cases (at least IR and optical absorption).
The second half covers learning the basic usage of an ab initio spectroscopic simulation program (OCTOPUS), and the calculation of a basic spectrum, to be compared with experimental data. |
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Learning outcomes of the course :
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| To gain an overview of different types of spectroscopy, and a deeper understanding of 1) how they relate to theories which can predict them and 2) how one can go about simulating a spectrum in practice.
An additional outcome will be practical experience with a numerical simulation program. |
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Prerequisites and co-requisites/ Recommended optional programme components :
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| Basic Physics
Quantum mechanics
Electron-EM field interactions |
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Planned learning activities and teaching methods :
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| The second half of the course will be done on workstations, following on-line tutorials to learn and then use an ab initio simulation package. |
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Mode of delivery (face-to-face ; distance-learning) :
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| The first half of the course is face-to-face. The second half is carried out in the Physics Department computer rooms. |
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Recommended or required readings :
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| Slides used in class are available on MyULG in pdf format (in French for the moment)
Main references:
- JJ Sakurai Modern Quantum Mechanics, Addison Wesley 1995, ISBN-10: 0201539292
- JJ Sakurai Advanced Quantum Mechanics, Addison Wesley 1967, ISBN-10: 0201067102
- Time-Dependent Density Functional Theory, M.A.L. Marques et al. (Ed), Springer, ISBN-10: 3540354220
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Assessment methods and criteria :
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| The exam is in 2 parts:
- a written report on the simulations which were carried out
- a 10-15 minute oral presentation (conference style)
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Work placement(s) :
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Organizational remarks :
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Contacts :
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| Prof. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Phone : +32 4 366 90 17
Fax : +32 4 366 36 29
Mail : matthieu.verstraete@ulg.ac.be |
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| Items online : |
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| Lesson 1 intro |
| Introduction to spectroscopies and overview of course |
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| Lesson 2 DFT |
| Density functional theory and the ground state |
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| Lesson 3 TDDFT |
| Time dependent DFT |
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| Cours 4 Perturbation Theory |
| Perturbation Theory |
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| Lesson 5 optical absorption |
| Application of general theory to optical absorption in molecules |
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| Lesson 6 IR absorption |
| Application to ionic vibrations and infrared absorption |
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| linux guide |
| linux OS guide |
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| miniguide XCrysDen |
| guide to the XCrysDen software |
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| octopus presentation |
| slides for a presentation of the octopus software |
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