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:

2017-2018, 2018-2019, 2019-2020

Description

Content

Introduction to density functional theory, the application of density functional theory to determine physical and chemical properties of materials, how to apply density functional theory to model various experimental parameters, time dependent density functional theory, calculation of activation energy for an elementary reaction step, atomistic thermodynamics, and introduction of molecular dynamics.

Completion methods

The course will be lectured in English if needed. Lectures will take place in the second period of the spring semester on even-numbered years. To complete the course, a student will carry out a computational project work and write an article-type of report of the obtained results. In addition to lectures, the course includes computational exercises.

Assessment details

A student's 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.

Fail: The project work and/or report contains severe shortages
Pass: Both the project work and/or report have been carefully done, and shortages, if there are any, are insignificant.

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. She/he will also be familiar with basics of molecular dynamic simulations

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

handouts given in lectures

Literature

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

Completion methods

Method 1

Select all marked parts

Parts of the completion methods

Unpublished assessment item