Degree | Type | Year | Semester |
---|---|---|---|
2502444 Chemistry | OT | 4 | 0 |
There are no prerequisites. However, it is essential for the students to have good fundations in quantum chemistry, material science and crystallography.
The Computational Chemistry for Solids Course is an introduction to solid state modeling. The student acquires background on the strategies for modeling the electronic structure of simple materials and their surfaces. Moreover, the course also tackles the most usual strategies for modeling the adsorption and reactivity phenomena in heterogeneous solid-gas and solid-liquid systems.
For this reason, the first part of the course focuses on presenting the different methods that can be used for calculating the electronic structure ( wavefunction based methods, methods based on the Density Functional Theory and molecular mechanics methods). In a second partthe course focusses on the particularities of the modeling of periodical systems, with particular emphasis on the modeling of surfaces and adsorption phenomena.
The general objectives are:
1. Determine the most appropriate level of theory to be used for solving a given case
2. Contrast the advantages and disadvantages of the most common modeling strategies for solids in a given case
3. Design strategies for modeling surfaces and adsorption processes.
4. Apply the most common models for the modeling of materials in simple examples
The course is divided essentially into two parts. A first general part where the most common methods for computing the electronic structure are introduced and a second part detailing the particularities of the modeling of materials and surfaces.
Specifically, the course is divided in nine units
First part: Foundations of computational chemistry.
1. Introduction - the Hartree-Fock method
2. Post-Hartree-Fock methods.
3. Methods based on Density functional theory (DFT)
4. Molecular mechanics and QM/MM methods
5. Exploration of the potential energy surface, thermochemistry and solvation.
Second part: Simulation of solids and surfaces.
6. Introduction to solid-state modeling.
7. Periodic models. Real and Reciprocal Space. Blochl Theorem.
8. Band structure and density of states.
9. Modeling of surfaces and adsorption processes. Bonding on surfaces and reactivity.
The course is mainly constituted by three different directed activities:
1. The courses where the professor presents and explains the theoretical background of the course, it presents simple examples and key cases are discussed.
2 Sessions in the computer room where simple problems related to the content of the course are tackled in practice.
3. Practical Sessions. In these sessions, students develop a simple project involving the study of the electronic structure of a semiconductor, the modeling of its surfaces and the adsorption of water molecules.
Title | Hours | ECTS | Learning Outcomes |
---|---|---|---|
Type: Directed | |||
Practical sessions | 18 | 0.72 | 1, 2, 15, 8, 9, 27, 16, 17, 31, 19, 18, 21, 20, 23, 25, 26, 32, 30 |
courses | 34 | 1.36 | 4, 7, 6, 10, 11, 12, 14, 5, 23, 24, 25 |
Type: Supervised | |||
Preparing practical sessions | 5 | 0.2 | 16 |
Type: Autonomous | |||
Bibliographic work | 6 | 0.24 | 2, 15, 6, 27, 12, 16, 17, 22, 19, 20, 24, 25, 26, 32 |
Preparing oral presentations | 5 | 0.2 | 27, 28, 17, 19, 20, 26, 32, 30 |
Study | 52 | 2.08 | 15, 7, 10, 11, 16, 14, 23, 24, 25 |
writing of reports and reviews | 15 | 0.6 | 2, 16, 17, 31, 23, 26, 32 |
The final mark is composed by four different scores:
1. Exams (2 partials or one final that replaces them) that will account for the 60% of the final mark. During the course there will be two partial exams. Each one will be equivalent to 30% of the final mark. It will be necessary to obtain a minimum of 4.5 out of 10 in each exam. The students who do not reach the 4.5 in each partial exam will have to take the final exam to pass the course. This final exam replaces the two partial ones and again at least a 4.5 mark out of 10 is required. Note that, those students that have not performed 2/3 of the continuous evaluation activities will not be allowed to attend the final exam.
2. Analysis of scientific articles (10% of the final mark): During the course two recent scientific articles will be discussed. At the end of the session where the articles are discussed, the students will prepare a report with the main conclusions of the discussion.
3. Reports of the sessions in the computer room (15% of the final mark): There are 5 sessions in the computer room to review and apply the concepts that are being developed in the main courses. These sessions will be evaluated through a brief report that will outline the results and discuss the relationship of the obtained data with the background of the course.
4. Oral presentation of the practical work (15% of the final mark). At the end of the practical sessions there will be an oral presentation in which the results obtained in these sessions will be presented.
Title | Weighting | Hours | ECTS | Learning Outcomes |
---|---|---|---|---|
Partial exams | 60% | 4 | 0.16 | 2, 4, 7, 10, 11, 12, 14, 23, 24, 25, 26, 13 |
Reports associated to the computer room sessions | 15% | 3 | 0.12 | 2, 4, 15, 8, 9, 28, 12, 16, 17, 29, 19, 18, 21, 26, 13, 32, 30 |
Reviews of bibliographic content | 10% | 4 | 0.16 | 1, 3, 15, 28, 10, 17, 22, 19, 18, 21, 23, 24, 32 |
practical sessions | 15% | 4 | 0.16 | 2, 4, 7, 6, 8, 9, 27, 28, 10, 14, 31, 5, 18, 21, 20, 23, 26, 13, 32, 30 |
C.J. Cramer " Essentials of Computational Chemistry: Theory and Models" John Wiley and Sons