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Scheda Riassuntiva
Anno Accademico 2015/2016
Scuola Scuola di Ingegneria Industriale e dell'Informazione
Insegnamento 089725 - MOLECULAR MODELING OF MATERIALS
Docente Tommasini Matteo Maria Saverio
Cfu 5.00 Tipo insegnamento Monodisciplinare

Corso di Studi Codice Piano di Studio preventivamente approvato Da (compreso) A (escluso) Insegnamento
Ing Ind - Inf (1 liv.)(ord. 270) - MI (347) INGEGNERIA CHIMICA*AZZZZ081298 - COMPUTATIONAL QUANTUM METHODS IN MATERIALS ENGINEERING
Ing Ind - Inf (Mag.)(ord. 270) - MI (472) CHEMICAL ENGINEERING - INGEGNERIA CHIMICA*AZZZZ081298 - COMPUTATIONAL QUANTUM METHODS IN MATERIALS ENGINEERING
Ing Ind - Inf (Mag.)(ord. 270) - MI (486) ENGINEERING PHYSICS - INGEGNERIA FISICA*AZZZZ089725 - MOLECULAR MODELING OF MATERIALS
Ing Ind - Inf (Mag.)(ord. 270) - MI (491) MATERIALS ENGINEERING AND NANOTECHNOLOGY - INGEGNERIA DEI MATERIALI E DELLE NANOTECNOLOGIE*AZZZZ089725 - MOLECULAR MODELING OF MATERIALS

Programma dettagliato e risultati di apprendimento attesi

List of topics

- Electronic structure of many body systems (2 credits).
The Schroedinger equation for many electron systems. Born-Oppenheimer approximation. Mean field approximation. Electronic structure of atoms and molecules: the Linear Combination of Atomic Orbitals approach. Hückel method for a simple description of the electronic structure of molecules and conjugated periodic systems (polyacetylene, graphene, nanotubes).

- Beyond semiempirical approaches (2 credits).
Hartree-Fock and Density Functional Theory. Application to molecular spectroscopies.

- Excited states in polyconjugated materials; excitons in molecular aggregates (1 credit).

 

Expected learning.

The course aims at providing the students with the methods available for modeling the properties of molecules and materials from the quantum mechanical point of view.
At first, emphasis is put on those methods which are simple enough to allow for direct solutions (as the Hückel or Tight-Binding methods) and thus clarify the basic features of the electronic structure of materials. Based on this background, more accurate numerical methods nowadays available (as Density Functional Theory) will be introduced. During the course the student will personally use some common computational codes for the calculation of properties of molecules and materials. The student will be helped to critically assess the results of the calculations avoiding the use of these computer codes as "black box". 

 

Textbooks:

[1] F. Jensen, "Introduction to Computational Chemistry", Wiley (2007);
[2] W. J. Hehre, L. Radom, P.V.R. Schleyer, J. A. Pople "Ab initio molecular orbital theory", Wiley (1986);
[3] A. Szabo, N. S. Ostlund "Modern quantum chemistry", Mc Graw Hill (1982). [4] R. G. Parr, W. Yang, “Density Functional Theory of Atoms and Molecules”, Oxford University Press, (1989)

Lecture notes will be distributed.


Note Sulla Modalità di valutazione

The exam consists in the solution of practical excercises at the computer lab and a written part testing the understanding of the basic theoretical issues of the numerical methods introduced in the course. Optional oral exam is available after the practical session.


Bibliografia

Mix Forme Didattiche
Tipo Forma Didattica Ore didattiche
lezione
32.0
esercitazione
16.0
laboratorio informatico
0.0
laboratorio sperimentale
0.0
progetto
0.0
laboratorio di progetto
0.0

Informazioni in lingua inglese a supporto dell'internazionalizzazione
Insegnamento erogato in lingua Inglese
Disponibilità di materiale didattico/slides in lingua inglese
Disponibilità di libri di testo/bibliografia in lingua inglese
Possibilità di sostenere l'esame in lingua inglese
Disponibilità di supporto didattico in lingua inglese
schedaincarico v. 1.6.5 / 1.6.5
Area Servizi ICT
16/06/2021