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)and force field methods.
• Describe and identify the various methods' advantages / disadvantages for simulating/modelling various scientific problems.
• Choose and justify suitable methods for calculating electronic properties of simple molecules and crystals and be able to critically analyse the calculated properties.

Content

The Schrödinger equation, Born-Oppenheimer approximation, Hartree-Fock, spatial- and spin orbitals, electron correlation and an overview of electron correlation methods (MP2, CI and CC), atom-centred basis sets and plane waves, superposition error, , density functional theory (DFT), force field methods, energy dispersion, density of states (DOS), population analysis, a short introduction to relativistic quantum mechanics and the Dirac equation. Skills training in reading and understanding computational chemistry articles. Communication training with feedback is an integral part of this course and students will compiling information within the field of computational chemistry as well as giving accounts of this information both orally and in writing.

Instruction

Lectures/tutorials, literature assignment and computer labs.

Assessment

Written exam at the end of the course (4 HE credits). Pass grades in the laboratory and literature assignment (in total 1 HE credit) are required in order to receive a pass grade for the course.