KEMS409 Material Modelling (5 cr)

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, familiarise oneself with other computational chemistry methods.

A student who has successfully completed the course has delved into the fundamentals of density functional theory and is capable of independently applying this theory and related software to simple chemical problems. The student is familiar with both the strengths and limitations of density functional theory calculations and can assess the method's applicability to various chemical systems' research. Additionally, the student has acquainted themselves with diverse computational analysis methods and can critically analyze results obtained through density functional theory. The student can evaluate the reliability of obtained results, understands the significance of interpretations, and can identify potential sources of error.

Moreover, the student has explored other computational chemistry simulation methods, broadening their perspective on different computational approaches for modeling chemical processes. This provides the student with a versatile knowledge base of various computational methods and their suitability for diverse chemical applications.

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.

The course is lectured in 2025-2026 and 2027-2028 and that is the only way complete the course

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