Entry requirements

Completed courses in chemistry 60 credits, Mathematics 20 credits and the course Quantum Mechanics, Chemical Bonding and Spectroscopy 10 credits or equivalent.

Learning outcomes

After passing the course the student shall be able to

• Identify and explain the main similarities and differences between theoretical approaches such as HF (Hartree-Fock), DFT (Density Functional Theory), semi-empirical methods and force field methods.
• Describe and identify the various methods advantages / disadvantages of modelling various scientific issues.
• Explain the quantum effect significance of a material for various material properties (electrical and optical)

Content

The Schrödinger equation, Born-Oppenheimer approximation, Hartree-Fock, spatial- and spin orbitals, electron correlation, Möller-Plesset, Slater-type orbitals (STO) and basis-sets, effective core potentials (ECP), superposition error, configuration interaction (CI) and coupled cluster (CC), Koopmans theorem, semi semi-empirical methods, force field methods, density of states (DOS), population analysis, Crystal orbital overlap population (COOP), effective mass and Bohr radius in the material. Training of skills to read and understand computational chemistry articles

Instruction

Lectures, literature assignment and computer labs.

Assessment

Written exam (4 HE credits). Approval is also required for laboratory work and literature assignment (1 HE credit).