Computational modelling has become an important research tool in the fields of chemistry and materials design, because it allows us to understand chemical phenomena such as catalysis at the fundamental level of atoms, electrons and molecules. In the future, the importance of computational modelling will continue to grow as increases in computational capacity will enable us to tackle larger and more complex problems. To meet these challenges, there are currently three research groups at the Department of Chemistry who are actively applying and developing new computational methods to study different problems in chemistry. In addition to the Computational Chemistry group, these include the Inorganic Materials Design group led by Prof. Antti Karttunen and the Soft Materials Modeling group led by Academy Research Fellow Maria Sammalkorpi.
The Computational Chemistry research group is one of the eleven groups that form the Finnish Centre of Excellence in Computational Nanoscience (COMP). COMP is an Academy of Finland funded flagship project, whose primary strategy is to apply and develop cutting-edge theoretical and computational models to tackle problems in condensed matter and material physics. The research topics of COMP are broad, ranging from ultracold Bose-Einstein condensates to nanoscale studies of friction, and from understanding the properties of hybrid inorganic-organic interfaces to developing new methods for studying multiscale soft-nano matter systems. For a detailed description of the ongoing research in other COMP groups, see here.
The unifying theme in all the research projects at the Computational Chemistry group is to understand how the electronic structure of atoms and molecules can be used to explain the chemical and physical properties of experimentally interesting systems. To investigate the fundamental properties of atoms, a quantum mechanical treatment is necessary. Because chemical processes are complex, our tool of choice is most often density functional theory, both in its time-independent and time-dependent formulations, where electron density is the basic quantity governing the behavior of atoms. This allows us to model systems upto thousands of atoms in size. The mathematical representations of these computational models are very demanding and solving them would not be possible without the supercomputing facilities at CSC - IT Centre for Science.
The Computational Chemistry group is responsible for arranging graduate (maisteri- ja tohtorivaiheen) level teaching on various lecture and laboratory courses in the new Master's Programme. The aim of the lecture courses is to establish the basics of statistical physics, quantum mechanics and quantum chemistry as needed by chemists, as well as to hone previously learned mathematical tools that are required to solve problems in these fields. In the practical hands-on exercise sessions and laboratory assignments, the focus is on giving the students an overview on the sort of systems that can be tackled with the tools of computational chemistry employing software that is in everyday research use in the group. A list of currently taught courses is given below, with additional information available either in Into(intranet) or in the school syllabus.
- CHEM-E4110 Quantum Mechanics and Spectroscopy (5 cr)
- CHEM-E4115 Computational Chemistry I (5 cr)
- CHEM-E4225 Computational Chemistry II (5 cr)