# CHEMISTRY OF MATERIALS AND COMPUTATIONAL MODELING

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- Versione italiana
- Academic year
- 2022/2023
- Teacher
- SIMONE MELONI
- Credits
- 6
- Didactic period
- Primo Semestre
- SSD
- CHIM/03

#### Training objectives

- The course MATERIALS CHEMISTRY AND MODELING aims at providing to the students the fundamentals of (theoretical) materials chemistry: electronic, optical and mechanical properties of solids and how they can be determined using computational approaches.

The student will learn about the atomic structure of solids and the ensuing effect on their electronic properties; the optical and vibrational properties of solids (spectra). On the basis of this knowledge, devices for energy harvesting and scavenging will be discussed: solar cells and triboelectric generators.

Computational methods will be introduced, which will then be used in the computational lab sessions. #### Prerequisites

- No formal dependence on previous corses exists. Nevertheless, the student is warmly invited to take basic math , mechanics (physics) and quantum mechanics (physical-Chemistry) courses before following this course.
#### Course programme

- The course lasts 36 contact plus computational lab hours (6 CFU).

During the course the following arguments will be discussed:

1 - The atomic structure of crystalline solids.

2 - The electronic structure of solids: the Bloch theorem.

3 - Band structure of solids: the nearly-free electron model and the tight-binding model.

4 - The Band structure of insulators, semiconductors and metals.

5 - The Hartree-Fock method, a recap.

6 - The density functional theory (DFT).

7 - Computational methods for the solid state chemistry: planewaves basis set, pseudopotential, Brillouin zone sampling.

8 - Methods to evolve nuclei: geometry optimization, Born-Oppenheimer and Car-Parrinello Molecular Dynamics.

9 - Band structure of solids.

10 - Point defects and surfaces, and their effect on the electronic structure.

Selected applications illustrating the computational methods

11 - Optical properties of solids (spectra).

12 - Solid compressibility.

13 - Contact Electrification.

The theoretical lessons are complemented by computer simulation sessions in which the students is invited to put at work the knowledge he gained to compute properties os selected materials. #### Didactic methods

- The course consists in 36 hours of teaching to introduce the students with the theoretical matter. This will be complemented by examples that the student can run on his own computer or on computer accounts provided by the professor.

The aim of the course is to strength the abilities of the student to connect the microscopic to the macroscopic world using the language of the solid state chemistry, and to use modern computational techniques to better illustrate the theoretical argument of the course. #### Learning assessment procedures

- The aim of the exam is to check that the student has achieved the learning objectives of the course.

The student can chose between two kinds of exams, she/he can i) opt for a traditional oral exam, consisting in questions and answers on the themes of the course, or ii) to perform a small computational project, of which the students will present the results by slides. #### Reference texts

- Many textbooks are available that are adequate to support the student for the present course - see, e.g., the well-known books of Ashcroft, Kittel and many others. Here we suggest to buy Solid State Theory, W. A. Harrison, Dover, which is compact and relatively cheap, still more than satisfactory.

The student will be provided with additional material selected by the professor.