LEARNING OUTCOMES
After the course the student
- will be familiar quantum chemical modelling beyond the density functional theory (DFT). These include the hybrid DFT and Coupled Cluster methods.
- will be familiar of modelling of surfaces, surface reactions, interfaces
- will be familiar with ab initio molecular dynamics and time dependent DFT.
- will know the basics of machine learning.
- 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.
Credits: 5
Schedule: 23.10.2023 - 30.11.2023
Teacher in charge (valid for whole curriculum period):
Teacher in charge (applies in this implementation): Kari Laasonen
Contact information for the course (applies in this implementation):
CEFR level (valid for whole curriculum period):
Language of instruction and studies (applies in this implementation):
Teaching language: English. Languages of study attainment: English
CONTENT, ASSESSMENT AND WORKLOAD
Content
valid for whole curriculum period:
Hybrid Density Functional Theory and Coupled Cluster methods, quantum mechanical modelling of periodic systems, surfaces and surface reaction. Ab initio molecular dynamics and the basics of machine learning. Computational materials screening.
This course will continue form Computational Chemistry I which has 4 different modules. This cource assumes that you have completed at least 1 module of quantum computations. If you have completed two quantum modules there will be a larger project work.
Assessment Methods and Criteria
valid for whole curriculum period:
Exercises and assignments
Workload
valid for whole curriculum period:
Lectures 24 h
Exercises 12 h
Assignments 36 h
Other independent studying 48 h
DETAILS
Substitutes for Courses
valid for whole curriculum period:
Prerequisites
valid for whole curriculum period:
SDG: Sustainable Development Goals
7 Affordable and Clean Energy
FURTHER INFORMATION
Further Information
valid for whole curriculum period:
Teaching Language : English
Teaching Period : 2022-2023 Autumn II
2023-2024 Autumn IIA course implementation may be cancelled if the number of students enrolled to the course implementation does not meet the required minimum of five students. In the case of cancelled course implementations, the students enrolled to them must be provided with an alternative way of completing the course or be advised to take some other applicable course.