KEMS409 Material Modelling (5 cr)

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Study level:

Advanced studies

Grading scale:

Pass - fail

Language:

English, Finnish

Responsible organisation:

Department of Chemistry

Curriculum periods:

2020-2021, 2021-2022, 2022-2023, 2023-2024

Description

Introduction to density functional theory, the application of density functional theory to determine physical and chemical properties of solid materials, application of density functional theory for heterogeneous and electrocatalytic systems, to model experimental parameters, calculate activation energy for an elementary reaction step, and carry out atomistic thermodynamic analysis.

Learning outcomes

A student, who has passed the course, knows the basics of density functional theory and how to apply it to calculate simple chemical properties. She/he also knows the strong and weak points of the method. In addition, a student is familiar with different computational electronic structure analysis methods, can apply them into a simple systems and estimate possible errors.

Working life skills

The student understands the possibilities of computational research methods in chemistry and materials science. The student can use one open source computational chemistry software. Presentation and reporting skills progress with doing research project and writing an article.

Additional information

The course is lectured in 2021-2022 and that is the only way complete the course

Description of prerequisites

Basics of quantum mechanics. A student can discuss with the lecturer if his/her background is suitable to the class.

Study materials

R.M. Martin Electronic Structure Basic Theory and Practical methods. (ISBN: 9780521782852)

Completion methods

Method 1

Evaluation criteria:

Presence is obligatory in lectures and demo sessions. The evaluation of the class is based on the project work and the article-type written report of that work.

Time of teaching:

Period 4

Select all marked parts

Parts of the completion methods

Teaching (5 cr)

Type:

Participation in teaching