KEMS4170 Fundamentals of Electronic Structure Theory (5 cr)

Study level:
Advanced studies
Grading scale:
Pass - fail
Language:
English
Responsible organisation:
Department of Chemistry
Curriculum periods:
2024-2025, 2025-2026, 2026-2027, 2027-2028

Description

  • 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.

Learning outcomes

After completing the course, the student
  • 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.
Working Life Skills

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.

Additional information

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

Description of prerequisites

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

Study materials

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

Completion methods

Method 1

Evaluation criteria:
To pass the course, course participants will carry out a small quantum chemistry project, write a research report and present the results.
Time of teaching:
Period 4, Period 3
Select all marked parts
Parts of the completion methods
x

Participation in teaching (5 cr)

Type:
Participation in teaching
Grading scale:
Pass - fail
Language:
English
Study methods:

Lectures, exercises, project work, report and seminar presentation

Teaching