KEMS4170 Fundamentals of Electronic Structure Theory (5 cr)

• Mathematical foundations of quantum chemical methods
• Hartree Fock Theory
• Perturbation Theory
• Configuration Interaction
• Density functional theory
• semi empirical methods (MNDO, AM1, PM3)
• Quantum Monte Carlo.
  

• understands the theoretical foundations of modern quantum chemistry methods and their approximations and their limitations.
• is able to read computational chemistry papers and understand from these articles how the quantum chemical calculations have been performed.
• is able to model the properties of molecules by various quantum chemical methods.

After completing the course, the student

• can perform quantum chemistry calculations on modern computer hardware.
• can reproduce results published in the quantum chemistry literature.
• can discuss research in quantum chemistry.
• can carry out computational projects independently within a fixed period.

The course can be taken in academic years 2024-2025 in period 4 and 2026-2027 in period 3.

KEMS412 Symmetry and Group Theory in Chemistry, or equivalent, and KEMS4010 Quantum mechanics for Chemists, or equivalent knowledge.

• Attila Szabo, Neil S. Ostlund, Modern Quantum Chemistry, 1989, Dover Books (ISBN: 0486691861)