KE531: Project in computational chemistry (5 ECTS)

STADS: 10010101

Level
Bachelor course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: hjj@sdu.dk
Email: kongsted@sdu.dk

Timetable
There is no timetable available for the chosen semester.

Prerequisites:
None.

Academic preconditions:
Students taking the course are expected to:

• Have good knowledge of introductory quantum chemistry, typically by having passed one of the courses KE522 or KE818 with at least 7.
• It is recommended to follow KE533/KE820 Computational quantum chemistry or KE534 Molecular Modelling in parallel.

Course introduction
The aim of this course is to enable the student to formulate and solve a research oriented scientific problem (with support of a supervisor) within the field of computational chemistry. When solving this specific problem the student should make use of modern computational methods within the field of chemistry. This is important if one wants to specialize in computational chemistry.

The course builds on the knowledge acquired in one of the courses KE522 or KE818, and gives a stronger academic basis for applying computational chemistry in bachelor and master projects, that are part of the degree, and after the degree.

In relation to the competence profile of the degree it is the explicit focus of the course to:

• Give the competence to understand detailed literature within computational quantum chemistry
• Give skills to perform and analyse quantum chemical calculations with modern methods
• Give knowledge and understanding of applicability of computational chemistry

Expected learning outcome
The learning objectives of the course are that the student demonstrates the ability to:

• Define and analyze a scientific problem within computational chemistry.
• Select the most optimal method of calculation for a given specific chemical problem.
• Perform critical analysis of data and choose the most suitable method for data analysis.
• Obtain knowledge of different methods in computational chemistry and assess their accuracy.
• Optionally undertake implementation of basic numerical methods in applied mathematics for the solution of chemical problems.

Subject overview
The following main topics are contained in the course:

• introduction to modern computational methods in chemistry including electronic structure theory
• basic programming
• scripting
• optional: programming and testing your own derived forumlas
• analysis and interpretation of the results of own calculations

Literature
There isn't any litterature for the course at the moment.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:

1. Project. Evaluated by internal censorship by the Danish 7-mark scale (5 ECTS).

Expected working hours
The teaching method is based on three phase model.
Intro phase: 10 hours
Skills training phase: 15 hours, hereof:
 - Laboratory exercises: 15 hours

Educational activities
Activities during the study phase:

• 30-50 hours: literature studies, selection of methods, if applicable: derivations of equations for the implementation
• 5 hours: learning to script
• 20-0 hours: learn basic programming skills, if needed
• 25 hours: write final report

Educational form

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.