Computational Chemistry I

After the course, the student

1. has the basic knowledge of the new means for materials design that modern computational chemistry in atomistic and molecular level detail provides. Modelling provides access to materials properties with high efficiency.
2. knows the basics of computational quantum chemistry, especially the Density Functional Theory (DFT). The course focuses on practical calculations of crystalline materials and surfaces.
3. can model various materials properties with modern quantum chemistry software.
4. is familiar with empirical, force field based molecular modelling based on molecular dynamics and Monte Carlo methods.
5. can set up, perform and analyze simulations of simple biomolecular and soft matter systems in water solutions.