Academic Year/course:
2021/22
33427 - FROM THEORY TO IMPLEMENTATION: TUTORIALS IN THEORETICAL CHEMISTRY
This is a non-sworn translation intended to provide students with information about the course
Information of the subject
Code - Course title:
33427 - FROM THEORY TO IMPLEMENTATION: TUTORIALS IN THEORETICAL CHEMISTRY
Degree:
748 -
762 -
Faculty:
104 - Facultad de Ciencias
Academic year:
2021/22
1.1. Content area
FROM THEORY TO IMPLEMENTATION: TUTORIALS IN THEORETICAL CHEMISTRY
1.2. Course nature
Optional
1.3. Course level
Máster (EQF/MECU 7)
1.5. Semester
Second semester
1.6. ECTS Credit allotment
6.0
1.7. Language of instruction
English
1.8. Prerequisites
There are no prerequisites.
1.9. Recommendations
There are no previous recommendations.
1.10. Minimum attendance requirement
Attendance is compulsory.
1.11. Subject coordinator
Nicolas Suaud (University Paul Sabatier Toulouse III).
1.12. Competences and learning outcomes
1.12.1. Competences
BASIC AND GENERAL
GC02 - Students are able to solve problems and make decisions of any kind under the commitment to the defence and practice of equality policies.
GC04 - Students develop critical thinking and reasoning and know how to communicate in an egalitarian and non-sexist way both orally and in writing, in their own language and in a foreign language.
CB6 - Possess and understand knowledge that provides a basis or opportunity for originality in the development and/or application of ideas, often in a research context.
CB7 - That students know how to apply their acquired knowledge and problem-solving skills in new or unfamiliar environments within broader (or multidisciplinary) contexts related to their area of study.
TRANSVERSALS
CT01 - The student is able to adapt to different cultural environments demonstrating a flexible response to change.
CT03 - The student has the ability to analyse and synthesise in such a way that he/she can understand, interpret and evaluate relevant information, taking responsibility for his/her own learning or, in the future, for the identification of professional opportunities and sources of employment.
CT04 - The student has the ability to generate new ideas based on his/her own decisions.
CT05 - Capacity for reasoning and critical and self-critical reflection as a way to improve the learning process itself and the generation and development of ideas in a professional or research context.
SPECIFIC
SC13 - Students handle the most common programming techniques in physics and chemistry and are familiar with the essential calculation tools in these areas.
SC14 - They are able to develop efficient programmes in Fortran in order to use these tools in their daily work.
SC15 - Understands the basic principles of ab initio methodologies and Density Functional Theory.
SC16 - The student is able to discern between the different existing methods and how to select the most appropriate one for each problem.
SC19 - The student is familiar with the computational techniques that, based on molecular mechanics and dynamics, are the basis for the design of molecules of interest in fields such as pharmacology, petrochemistry, etc.
CE21 - Knows the theories and computational methods for the study of solids and surfaces; critical evaluation of their applicability to problems of catalysis, magnetism, conductivity, etc.
1.12.2. Learning outcomes
Not applicable.
1.12.3. Course objectives
The aim of this school is to learn how to implement the theory of quantum chemistry in computer code. Therefore, after an introduction to each topic, a lot of time will be spent coding the theory in practical tutorials. Topics include Hückel theory, Hartree-Fock theory, DFT theory, quantum and molecular dynamics, and quantum magnetism.
1.13. Course contents
1. Theory and implementation of the Hartree-Fock (HF) method. 2.
2. Theory and implementation of DFT-based methods.
3. Geometry and topology - building nanoparticles.
4. Study of potential energy surfaces - Molecular dynamics.
5. Quantum magnetism - the Heisenberg model.
6. Quantum dynamics.
7. Low-dimensional carbon structures - the usefulness of simple approaches.
1.14. Course bibliography
-
2. Teaching-and-learning methodologies and student workload
2.1. Contact hours
| |
#Hours
|
|
Percentage of face-to-face activities (minimum 33% of the total).
|
43
|
|
Percentage of non-face-to-face activities.
|
82
|
2.2. List of training activities
|
Face-to-face activities
|
Nº hours
|
|
Theoretical lessons in the classroom
|
20
|
|
Computer-based practices
|
20
|
|
Evaluation activities
|
3
|
3. Evaluation procedures and weight of components in the final grade
3.1. Regular assessment
The final mark for the course will be based on: 20% final exam of the course and 80% corresponding to the delivery of a report of exercises proposed by the professor.
3.1.1. List of evaluation activities
|
Evaluation activity
|
%
|
|
Final exam
|
20
|
|
Exercises
|
80
|
3.2. Resit
The evaluation will be based on the delivery of a report with the proposed exercises.
3.2.1. List of evaluation activities
|
Evaluation activity
|
%
|
|
Exercicses
|
100
|
|
Continuous evaluation
|
0
|
4. Proposed workplan
The course will be organized by University Paul Sabatier Toulouse III.