Please note! Course description is confirmed for two academic years (1.8.2018-31.7.2020), which means that in general, e.g. Learning outcomes, assessment methods and key content stays unchanged. However, via course syllabus, it is possible to specify or change the course execution in each realization of the course, such as how the contact sessions are organized, assessment methods weighted or materials used.



After the course the student

  1. Computational materials screening. Several new materials screening projects will utilize computational tools to screen promising new materials. Such methods has been used quite long in drug discovery but they are relatively new in materials discovery.
  2. will be familiar quantum chemical modelling beyond the density functional theory (DFT). These include the hybrid DFT and Coupled Cluster methods.
  3. will be familiar of modelling of surfaces, surface reactions, interfaces
  4. will be familiar with ab initio molecular dynamics and time dependent DFT.
  5. will know the basics of machine learning.



Credits: 5

Schedule: 28.02.2018 - 17.05.2018

Teacher in charge (valid 01.08.2020-31.07.2022): Kari Laasonen

Teacher in charge (applies in this implementation): Kari Laasonen

Contact information for the course (applies in this implementation):

CEFR level (applies in this implementation):

Language of instruction and studies (valid 01.08.2020-31.07.2022):

Teaching language: English

Languages of study attainment: English


  • Valid 01.08.2020-31.07.2022:

    Computational materials screening. Hybrid Density Functional Theory and Coupled Cluster methods, quantum mechanical modelling of periodic systems, and surfaces and surface reaction..  Ab initio molecular dynamics and the basics of machine learning.

Assessment Methods and Criteria
  • Valid 01.08.2020-31.07.2022:

    Lectures, exercises, assignments

  • Valid 01.08.2020-31.07.2022:

    Lectures 36 h
    Exercises 12 h
    Assinments 30 h
    Other independent studying 57 h


Study Material
  • Valid 01.08.2020-31.07.2022:

    Mostly material given in lectures and also C.J. Cramer, Essentials of Computational Chemistry (Wiley).

  • Valid 01.08.2020-31.07.2022:

    CHEM-E4115 Computational Chemistry I or equivalent

SDG: Sustainable Development Goals

    4 Quality Education

    7 Affordable and Clean Energy

    12 Responsible Production and Consumption